Excited-state molecular photoionization dynamics

International Nuclear Information System (INIS)

Pratt, S.T.

1995-01-01

This review presents a survey of work using resonance-enhanced multiphoton ionization and double-resonance techniques to study excited-state photoionization dynamics in molecules. These techniques routinely provide detail and precision that are difficult to achieve in single-photon ionization from the ground state. The review not only emphasizes new aspects of photoionization revealed in the excited-state experiments but also shows how the excited-state techniques can provide textbook illustrations of some fundamental mechanisms in molecular photoionization dynamics. Most of the examples are confined to diatomic molecules. (author)

Dynamical and technological consequences of multiple isolas of steady states in a catalytic fluidised-bed reactor

Directory of Open Access Journals (Sweden)

Bizon Katarzyna

2017-09-01

Full Text Available Steady-state characteristics of a catalytic fluidised bed reactor and its dynamical consequences are analyzed. The occurrence of an untypical steady-state structure manifesting in a form of multiple isolas is described. A two-phase bubbling bed model is used for a quantitative description of the bed of catalyst. The influence of heat exchange intensity and a fluidisation ratio onto the generation of isolated solution branches is presented for two kinetic schemes. Dynamical consequences of the coexistence of such untypical branches of steady states are presented. The impact of linear growth of the fluidisation ratio and step change of the cooling medium temperature onto the desired product yield is analyzed. The results presented in this study confirm that the identification of a region of the occurrence of multiple isolas is important due to their strong impact both on the process start-up and its control.

Influence of operating conditions upon the dynamic steady-state performance of a switched reluctance motor

International Nuclear Information System (INIS)

Faiz, J.; Shafagh, E.

1999-01-01

In order to obtain more accurate predicted dynamic steady-state performance with shorter computation time, an available mathematical model is modified and presented. Using this modified model, performance of a typical switched reluctance motor under a wide range of variations of operating conditions is obtained and discussed. These include variations of speed, voltage, load and switching angle. The static test characteristics of the motor are carefully measured and measured flux-linkage data are then used to predict the steady-state performance

Steady states in conformal theories

CERN Multimedia

CERN. Geneva

2015-01-01

A novel conjecture regarding the steady state behavior of conformal field theories placed between two heat baths will be presented. Some verification of the conjecture will be provided in the context of fluid dynamics and holography.

Application of quasi-steady state methods to molecular motor transport on microtubules in fungal hyphae.

Science.gov (United States)

Dauvergne, Duncan; Edelstein-Keshet, Leah

2015-08-21

We consider bidirectional transport of cargo by molecular motors dynein and kinesin that walk along microtubules, and/or diffuse in the cell. The motors compete to transport cargo in opposite directions with respect to microtubule polarity (towards the plus or minus end of the microtubule). In recent work, Gou et al. (2014) used a hierarchical set of models, each consisting of continuum transport equations to track the evolution of motors and their cargo (early endosomes) in the specific case of the fungus Ustilago maydis. We complement their work using a framework of quasi-steady state analysis developed by Newby and Bressloff (2010) and Bressloff and Newby (2013) to reduce the models to an approximating steady state Fokker-Plank equation. This analysis allows us to find analytic approximations to the steady state solutions in many cases where the full models are not easily solved. Consequently, we can make predictions about parameter dependence of the resulting spatial distributions. We also characterize the overall rates of bulk transport and diffusion, and how these are related to state transition parameters, motor speeds, microtubule polarity distribution, and specific assumptions made. Copyright © 2015 Elsevier Ltd. All rights reserved.

Steady-state models in electrophoresis: from isotachophoresis to capillary zone electrophoresis

NARCIS (Netherlands)

Beckers, J.L.

1995-01-01

Although all electrophoretic techniques are closely allied and controlled by the same rules, we often distinguish between steady-state and dynamic models in the modeling of electrophoretic processes, whereby steady-state models are applied for isotachophoresis (ITP) and dynamic models are applied

Fluctuations When Driving Between Nonequilibrium Steady States

Science.gov (United States)

Riechers, Paul M.; Crutchfield, James P.

2017-08-01

Maintained by environmental fluxes, biological systems are thermodynamic processes that operate far from equilibrium without detailed-balanced dynamics. Yet, they often exhibit well defined nonequilibrium steady states (NESSs). More importantly, critical thermodynamic functionality arises directly from transitions among their NESSs, driven by environmental switching. Here, we identify the constraints on excess heat and dissipated work necessary to control a system that is kept far from equilibrium by background, uncontrolled "housekeeping" forces. We do this by extending the Crooks fluctuation theorem to transitions among NESSs, without invoking an unphysical dual dynamics. This and corresponding integral fluctuation theorems determine how much work must be expended when controlling systems maintained far from equilibrium. This generalizes thermodynamic feedback control theory, showing that Maxwellian Demons can leverage mesoscopic-state information to take advantage of the excess energetics in NESS transitions. We also generalize an approach recently used to determine the work dissipated when driving between functionally relevant configurations of an active energy-consuming complex system. Altogether, these results highlight universal thermodynamic laws that apply to the accessible degrees of freedom within the effective dynamic at any emergent level of hierarchical organization. By way of illustration, we analyze a voltage-gated sodium ion channel whose molecular conformational dynamics play a critical functional role in propagating action potentials in mammalian neuronal membranes.

Steady-state molecular dynamics simulation of vapor to liquid nucleation with Mc Donald's demon

International Nuclear Information System (INIS)

Horsch, M.; Miroshnichenko, S.; Vrabec, J.

2009-01-01

Grand canonical MD with McDonald's demon is discussed in the present contribution and applied for sampling both nucleation kinetics and steady-state properties of a supersaturated vapor. The idea behind the new approach is to simulate the production of clusters up to a given size for a specified supersaturation. The classical nucleation theory is found to overestimate the free energy of cluster formation and deviate by two orders of magnitude from the nucleation rate below the triple point at high supersaturations.

Role of conformational dynamics in kinetics of an enzymatic cycle in a nonequilibrium steady state

Science.gov (United States)

Min, Wei; Xie, X. Sunney; Bagchi, Biman

2009-08-01

Enzyme is a dynamic entity with diverse time scales, ranging from picoseconds to seconds or even longer. Here we develop a rate theory for enzyme catalysis that includes conformational dynamics as cycling on a two-dimensional (2D) reaction free energy surface involving an intrinsic reaction coordinate (X) and an enzyme conformational coordinate (Q). The validity of Michaelis-Menten (MM) equation, i.e., substrate concentration dependence of enzymatic velocity, is examined under a nonequilibrium steady state. Under certain conditions, the classic MM equation holds but with generalized microscopic interpretations of kinetic parameters. However, under other conditions, our rate theory predicts either positive (sigmoidal-like) or negative (biphasic-like) kinetic cooperativity due to the modified effective 2D reaction pathway on X-Q surface, which can explain non-MM dependence previously observed on many monomeric enzymes that involve slow or hysteretic conformational transitions. Furthermore, we find that a slow conformational relaxation during product release could retain the enzyme in a favorable configuration, such that enzymatic turnover is dynamically accelerated at high substrate concentrations. The effect of such conformation retainment in a nonequilibrium steady state is evaluated.

Steady-state and transient hydrocarbon production in graphite by low energy impact of atomic and molecular deuterium projectiles

International Nuclear Information System (INIS)

Zhang, H.; Meyer, F.W.

2009-01-01

We report measurements of steady-state yields of methyl, methane and heavier hydrocarbons for deuterium atomic and molecular ions incident on ATJ graphite, HOPG, and a-C:D thin films in the energy range 10-200 eV/D. The yields were determined using a QMS technique in conjunction with calibrated hydrocarbon leaks. We have also studied transient hydrocarbon production and hydrogen (deuterium) re-emission for 80 and 150 eV/D D + , D 2 + , and D 3 + projectiles incident on ATJ graphite surfaces pre-loaded to steady state by 20 eV/D beams of the corresponding species. Immediately after starting the higher-energy beams, transient hydrocarbon and D 2 re-emission yields significantly larger than steady-state values were observed, which exponentially decayed as a function of beam fluence. The initial yield values were related to the starting hydrocarbon and deuterium densities in the prepared sample, while the exponential decay constants provided information on the hydrocarbon kinetic release and hydrogen (deuterium) detrapping cross-sections.

Efficient steady-state solver for hierarchical quantum master equations

Science.gov (United States)

Zhang, Hou-Dao; Qiao, Qin; Xu, Rui-Xue; Zheng, Xiao; Yan, YiJing

2017-07-01

Steady states play pivotal roles in many equilibrium and non-equilibrium open system studies. Their accurate evaluations call for exact theories with rigorous treatment of system-bath interactions. Therein, the hierarchical equations-of-motion (HEOM) formalism is a nonperturbative and non-Markovian quantum dissipation theory, which can faithfully describe the dissipative dynamics and nonlinear response of open systems. Nevertheless, solving the steady states of open quantum systems via HEOM is often a challenging task, due to the vast number of dynamical quantities involved. In this work, we propose a self-consistent iteration approach that quickly solves the HEOM steady states. We demonstrate its high efficiency with accurate and fast evaluations of low-temperature thermal equilibrium of a model Fenna-Matthews-Olson pigment-protein complex. Numerically exact evaluation of thermal equilibrium Rényi entropies and stationary emission line shapes is presented with detailed discussion.

Experimental validation of a thermodynamic boiler model under steady state and dynamic conditions

International Nuclear Information System (INIS)

Carlon, Elisa; Verma, Vijay Kumar; Schwarz, Markus; Golicza, Laszlo; Prada, Alessandro; Baratieri, Marco; Haslinger, Walter; Schmidl, Christoph

2015-01-01

Highlights: • Laboratory tests on two commercially available pellet boilers. • Steady state and a dynamic load cycle tests. • Pellet boiler model calibration based on data registered in stationary operation. • Boiler model validation with reference to both stationary and dynamic operation. • Validated model suitable for coupled simulation of building and heating system. - Abstract: Nowadays dynamic building simulation is an essential tool for the design of heating systems for residential buildings. The simulation of buildings heated by biomass systems, first of all needs detailed boiler models, capable of simulating the boiler both as a stand-alone appliance and as a system component. This paper presents the calibration and validation of a boiler model by means of laboratory tests. The chosen model, i.e. TRNSYS “Type 869”, has been validated for two commercially available pellet boilers of 6 and 12 kW nominal capacities. Two test methods have been applied: the first is a steady state test at nominal load and the second is a load cycle test including stationary operation at different loads as well as transient operation. The load cycle test is representative of the boiler operation in the field and characterises the boiler’s stationary and dynamic behaviour. The model had been calibrated based on laboratory data registered during stationary operation at different loads and afterwards it was validated by simulating both the stationary and the dynamic tests. Selected parameters for the validation were the heat transfer rates to water and the water temperature profiles inside the boiler and at the boiler outlet. Modelling results showed better agreement with experimental data during stationary operation rather than during dynamic operation. Heat transfer rates to water were predicted with a maximum deviation of 10% during the stationary operation, and a maximum deviation of 30% during the dynamic load cycle. However, for both operational regimes the

Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

Energy Technology Data Exchange (ETDEWEB)

Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

2014-10-15

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

How should we understand non-equilibrium many-body steady states?

Science.gov (United States)

Maghrebi, Mohammad; Gorshkov, Alexey

: Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

Energy management in multi stage evaporator through a steady and dynamic state analysis

Energy Technology Data Exchange (ETDEWEB)

Verma, Om Prakash; Manik, Gaurav; Mohammed, Toufiq Haji [Indian Institute of Technology Roorkee, Roorkee (India)

2017-10-15

Increasing energy demand, high cost of energy and global warming issues across the globe require energy intensive industries, such as paper mills to improve energy efficiency. Multi-stage evaporators used to concentrate the black liquor in such mills form its most energy consuming unit and require a strong understanding of steady and unsteady state behavior to ensure energy savings. The modeling of nonlinear heptads’ effect system yielded a set of complex nonlinear algebraic and differential equations that are analyzed using Interior-point method and state space representation. Dynamic response of product concentration and system vapor temperatures along with system stability and controllability have been explored by disturbing the flow rate, concentration and temperature of feed, and fresh steam flow rate. Simulations predict that steam flow rate, feed flow rate and its concentration invariably are major controlling factors (in decreasing order) of vapor temperature and product concentration. The interactive behavior between different effects translates into slower responses of the effects with increasing separation from disturbance source. This steady state and transient study opens many new explanations to this relatively less explored area and helps to propose and implement industrial PID controllers to reduce steam consumption and control product quality.

Development of synchronous generator saturation model from steady-state operating data

Energy Technology Data Exchange (ETDEWEB)

Jadric, Martin; Despalatovic, Marin; Terzic, Bozo [FESB University of Split, Faculty of Electrical Engineering, Mechanical Engineering and Naval Architecture, Split (Croatia)

2010-11-15

A new method to estimate and model the saturated synchronous reactances of hydroturbine generators from operating data is presented. For the estimation process, measurements of only the generator steady-state variables are required. First, using a specific procedure, the field to armature turns ratio is estimated from measured steady-state variables at constant power generation and various excitation conditions. Subsequently, for each set of steady-state operating data, saturated synchronous reactances are identified. Fitting surfaces, defined as polynomial functions in two variables, are later used to model these saturated reactances. It is shown that the simpler polynomial functions may be used to model saturation at the steady-state than at the dynamic conditions. The developed steady-state model is validated with measurements performed on the 34 MVA hydroturbine generator. (author)

A method for estimation of elasticities in metabolic networks using steady state and dynamic metabolomics data and linlog kinetics

Directory of Open Access Journals (Sweden)

van Gulik Walter M

2006-12-01

Full Text Available Abstract Background Dynamic modeling of metabolic reaction networks under in vivo conditions is a crucial step in order to obtain a better understanding of the (disfunctioning of living cells. So far dynamic metabolic models generally have been based on mechanistic rate equations which often contain so many parameters that their identifiability from experimental data forms a serious problem. Recently, approximative rate equations, based on the linear logarithmic (linlog format have been proposed as a suitable alternative with fewer parameters. Results In this paper we present a method for estimation of the kinetic model parameters, which are equal to the elasticities defined in Metabolic Control Analysis, from metabolite data obtained from dynamic as well as steady state perturbations, using the linlog kinetic format. Additionally, we address the question of parameter identifiability from dynamic perturbation data in the presence of noise. The method is illustrated using metabolite data generated with a dynamic model of the glycolytic pathway of Saccharomyces cerevisiae based on mechanistic rate equations. Elasticities are estimated from the generated data, which define the complete linlog kinetic model of the glycolysis. The effect of data noise on the accuracy of the estimated elasticities is presented. Finally, identifiable subset of parameters is determined using information on the standard deviations of the estimated elasticities through Monte Carlo (MC simulations. Conclusion The parameter estimation within the linlog kinetic framework as presented here allows the determination of the elasticities directly from experimental data from typical dynamic and/or steady state experiments. These elasticities allow the reconstruction of the full kinetic model of Saccharomyces cerevisiae, and the determination of the control coefficients. MC simulations revealed that certain elasticities are potentially unidentifiable from dynamic data only

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

Energy Technology Data Exchange (ETDEWEB)

Nelson, Tammie [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Naumov, Artem [Skolkovo Institute of Science and Technology, Moscow 143026 (Russian Federation); Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Roque Saenz Pea 352, B1876BXD Bernal (Argentina); Tretiak, Sergei, E-mail: serg@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

2016-12-20

The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop “on-the-fly” state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation.

Steady-state oxygen-solubility in niobium

International Nuclear Information System (INIS)

Schulze, K.; Jehn, H.

1977-01-01

During annealing of niobium in oxygen in certain temperature and pressure ranges steady states are established between the absorption of molecular oxygen and the evaporation of volatile oxides. The oxygen concentration in the niobium-oxygen α-solid solution is a function of oxygen pressure and temperature and has been redetermined in the ranges 10 -5 - 10 -2 Pa O 2 and 2,070 - 2,470 K. It follows differing from former results the equation csub(o) = 9.1 x 10 -6 x sub(po2) x exp (502000/RT) with csub(o) in at.-ppm, sub(po2) in Pa, T in K, R = 8.31 J x mol -1 x K -1 . The existence of steady states is limited to a temperature range from 1870 to 2470 K and to oxygen concentrations below the solubility limit given by solidus and solvus lines in the T-c diagram. In the experiments high-purity niobium wires with a specific electrical ratio rho (273 K)/rho(4.2 K) > 5,000 have been gassed under isothermal-isobaric conditions until the steady state has been reached. The oxygen concentration has been determined analytically by vacuum fusion extraction with platinum-flux technique as well as by electrical residual resistivity measurements at 4.2 K. (orig.) [de

Nonequilibrium steady state of biochemical cycle kinetics under non-isothermal conditions

Science.gov (United States)

Jin, Xiao; Ge, Hao

2018-04-01

The nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but that under non-isothermal conditions has been much less extensively investigated. When the heat exchange between subsystems is slow, the isothermal assumption of the whole system breaks down, as is true for many types of living organisms. Here, starting with a four-state model of molecular transporter across the cell membrane, we generalize the nonequilibrium steady-state theory of isothermal biochemical cycle kinetics to the circumstances with non-uniform temperatures of subsystems in terms of general master equation models. We obtain a new thermodynamic relationship between the chemical reaction rates and thermodynamic potentials in non-isothermal circumstances, based on the overdamped dynamics along the continuous reaction coordinate. We show that the entropy production can vary up to 3% in real cells, even when the temperature difference across the cell membrane is only approximately 1 K. We then decompose the total thermodynamic driving force into its thermal and chemical components and predict that the net flux of molecules transported by the molecular transporter can potentially go against the temperature gradient in the absence of a chemical driving force. Furthermore, we demonstrate that the simple application of the isothermal transition-state rate formula for each chemical reaction in terms of only the reactant’ temperature is not thermodynamically consistent. Therefore, we mathematically derive several revised reaction rate formulas that are not only consistent with the new thermodynamic relationship but also approximate the exact reaction rate better than Kramers’ rate formula under isothermal conditions.

A study on dynamic model of steady-state visual evoked potentials.

Science.gov (United States)

Zhang, Shangen; Han, Xu; Chen, Xiaogang; Wang, Yijun; Gao, Shangkai; Gao, Xiaorong

2018-04-04

Significant progress has been made in the past two decades to considerably improve the performance of steady-state visual evoked potential (SSVEP)-based brain-computer interface (BCI). However, there are still some unsolved problems that may help us to improve BCI performance, one of which is that our understanding of the dynamic process of SSVEP is still superficial, especially for the transient-state response. This study introduced an antiphase stimulation method (antiphase: phase 0/π), which can simultaneously separate and extract SSVEP and event-related potential (ERP) signals from EEG, and eliminate the interference of ERP to SSVEP. Based on the SSVEP signals obtained by the antiphase stimulation method, the envelope of SSVEP was extracted by the Hilbert transform, and the dynamic model of SSVEP was quantitatively studied by mathematical modeling. The step response of a second-order linear system was used to fit the envelope of SSVEP, and its characteristics were represented by four parameters with physical and physiological meanings: one was amplitude related, one was latency related and two were frequency related. This study attempted to use pre-stimulation paradigms to modulate the dynamic model parameters, and quantitatively analyze the results by applying the dynamic model to further explore the pre-stimulation methods that had the potential to improve BCI performance. The results showed that the dynamic model had good fitting effect with SSVEP under three pre-stimulation paradigms. The test results revealed that the parameters of SSVEP dynamic models could be modulated by the pre-stimulation baseline luminance, and the gray baseline luminance pre-stimulation obtained the highest performance. This study proposed a dynamic model which was helpful to understand and utilize the transient characteristics of SSVEP. This study also found that pre-stimulation could be used to adjust the parameters of SSVEP model, and had the potential to improve the performance

Quasi steady-state aerodynamic model development for race vehicle simulations

Science.gov (United States)

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

2016-01-01

Presented in this paper is a procedure to develop a high fidelity quasi steady-state aerodynamic model for use in race car vehicle dynamic simulations. Developed to fit quasi steady-state wind tunnel data, the aerodynamic model is regressed against three independent variables: front ground clearance, rear ride height, and yaw angle. An initial dual range model is presented and then further refined to reduce the model complexity while maintaining a high level of predictive accuracy. The model complexity reduction decreases the required amount of wind tunnel data thereby reducing wind tunnel testing time and cost. The quasi steady-state aerodynamic model for the pitch moment degree of freedom is systematically developed in this paper. This same procedure can be extended to the other five aerodynamic degrees of freedom to develop a complete six degree of freedom quasi steady-state aerodynamic model for any vehicle.

The steady-state tokamak program

International Nuclear Information System (INIS)

Politzer, D.A.; Nevins, W.M.

1992-01-01

This paper reports on a steady-state tokamak experiment (STE) needed to develop the technology and physics data base required for construction of a steady-state fusion power demonstration reactor in the early 21st century. The STE will provide an integrated facility for the development and demonstration of steady-state and particle handling, low-activation high-heat-flux components and materials, efficient current drive, and continuous plasma performance in steady-state, with reactor-like plasma conditions under severe conditions of heat and particle bombardment of the wall. The STE facility will also be used to develop operation and control scenarios for ITER

Evidence for forcing-dependent steady states in a turbulent swirling flow.

Science.gov (United States)

Saint-Michel, B; Dubrulle, B; Marié, L; Ravelet, F; Daviaud, F

2013-12-06

We study the influence on steady turbulent states of the forcing in a von Karman flow, at constant impeller speed, or at constant torque. We find that the different forcing conditions change the nature of the stability of the steady states and reveal dynamical regimes that bear similarities to low-dimensional systems. We suggest that this forcing dependence may be applicable to other turbulent systems.

Vesicle dynamics in a confined Poiseuille flow: from steady state to chaos.

Science.gov (United States)

Aouane, Othmane; Thiébaud, Marine; Benyoussef, Abdelilah; Wagner, Christian; Misbah, Chaouqi

2014-09-01

Red blood cells (RBCs) are the major component of blood, and the flow of blood is dictated by that of RBCs. We employ vesicles, which consist of closed bilayer membranes enclosing a fluid, as a model system to study the behavior of RBCs under a confined Poiseuille flow. We extensively explore two main parameters: (i) the degree of confinement of vesicles within the channel and (ii) the flow strength. Rich and complex dynamics for vesicles are revealed, ranging from steady-state shapes (in the form of parachute and slipper shapes) to chaotic dynamics of shape. Chaos occurs through a cascade of multiple periodic oscillations of the vesicle shape. We summarize our results in a phase diagram in the parameter plane (degree of confinement and flow strength). This finding highlights the level of complexity of a flowing vesicle in the small Reynolds number where the flow is laminar in the absence of vesicles and can be rendered turbulent due to elasticity of vesicles.

Fast Virtual Fractional Flow Reserve Based Upon Steady-State Computational Fluid Dynamics Analysis

Directory of Open Access Journals (Sweden)

Paul D. Morris, PhD

2017-08-01

Full Text Available Fractional flow reserve (FFR-guided percutaneous intervention is superior to standard assessment but remains underused. The authors have developed a novel “pseudotransient” analysis protocol for computing virtual fractional flow reserve (vFFR based upon angiographic images and steady-state computational fluid dynamics. This protocol generates vFFR results in 189 s (cf >24 h for transient analysis using a desktop PC, with <1% error relative to that of full-transient computational fluid dynamics analysis. Sensitivity analysis demonstrated that physiological lesion significance was influenced less by coronary or lesion anatomy (33% and more by microvascular physiology (59%. If coronary microvascular resistance can be estimated, vFFR can be accurately computed in less time than it takes to make invasive measurements.

Intrinsic Noise Profoundly Alters the Dynamics and Steady State of Morphogen-Controlled Bistable Genetic Switches.

Directory of Open Access Journals (Sweden)

Ruben Perez-Carrasco

2016-10-01

Full Text Available During tissue development, patterns of gene expression determine the spatial arrangement of cell types. In many cases, gradients of secreted signalling molecules-morphogens-guide this process by controlling downstream transcriptional networks. A mechanism commonly used in these networks to convert the continuous information provided by the gradient into discrete transitions between adjacent cell types is the genetic toggle switch, composed of cross-repressing transcriptional determinants. Previous analyses have emphasised the steady state output of these mechanisms. Here, we explore the dynamics of the toggle switch and use exact numerical simulations of the kinetic reactions, the corresponding Chemical Langevin Equation, and Minimum Action Path theory to establish a framework for studying the effect of gene expression noise on patterning time and boundary position. This provides insight into the time scale, gene expression trajectories and directionality of stochastic switching events between cell states. Taking gene expression noise into account predicts that the final boundary position of a morphogen-induced toggle switch, although robust to changes in the details of the noise, is distinct from that of the deterministic system. Moreover, the dramatic increase in patterning time close to the boundary predicted from the deterministic case is substantially reduced. The resulting stochastic switching introduces differences in patterning time along the morphogen gradient that result in a patterning wave propagating away from the morphogen source with a velocity determined by the intrinsic noise. The wave sharpens and slows as it advances and may never reach steady state in a biologically relevant time. This could explain experimentally observed dynamics of pattern formation. Together the analysis reveals the importance of dynamical transients for understanding morphogen-driven transcriptional networks and indicates that gene expression noise can

Intrinsic Noise Profoundly Alters the Dynamics and Steady State of Morphogen-Controlled Bistable Genetic Switches

Science.gov (United States)

Page, Karen M.

2016-01-01

During tissue development, patterns of gene expression determine the spatial arrangement of cell types. In many cases, gradients of secreted signalling molecules—morphogens—guide this process by controlling downstream transcriptional networks. A mechanism commonly used in these networks to convert the continuous information provided by the gradient into discrete transitions between adjacent cell types is the genetic toggle switch, composed of cross-repressing transcriptional determinants. Previous analyses have emphasised the steady state output of these mechanisms. Here, we explore the dynamics of the toggle switch and use exact numerical simulations of the kinetic reactions, the corresponding Chemical Langevin Equation, and Minimum Action Path theory to establish a framework for studying the effect of gene expression noise on patterning time and boundary position. This provides insight into the time scale, gene expression trajectories and directionality of stochastic switching events between cell states. Taking gene expression noise into account predicts that the final boundary position of a morphogen-induced toggle switch, although robust to changes in the details of the noise, is distinct from that of the deterministic system. Moreover, the dramatic increase in patterning time close to the boundary predicted from the deterministic case is substantially reduced. The resulting stochastic switching introduces differences in patterning time along the morphogen gradient that result in a patterning wave propagating away from the morphogen source with a velocity determined by the intrinsic noise. The wave sharpens and slows as it advances and may never reach steady state in a biologically relevant time. This could explain experimentally observed dynamics of pattern formation. Together the analysis reveals the importance of dynamical transients for understanding morphogen-driven transcriptional networks and indicates that gene expression noise can qualitatively

Prokaryotic diversity and dynamics in a full-scale municipal solid waste anaerobic reactor from start-up to steady-state conditions.

Science.gov (United States)

Cardinali-Rezende, Juliana; Colturato, Luís F D B; Colturato, Thiago D B; Chartone-Souza, Edmar; Nascimento, Andréa M A; Sanz, José L

2012-09-01

The prokaryotic diversity of an anaerobic reactor for the treatment of municipal solid waste was investigated over the course of 2 years with the use of 16S rDNA-targeted molecular approaches. The fermentative Bacteroidetes and Firmicutes predominated, and Proteobacteria, Actinobacteria, Tenericutes and the candidate division WWE1 were also identified. Methane production was dominated by the hydrogenotrophic Methanomicrobiales (Methanoculleus sp.) and their syntrophic association with acetate-utilizing and propionate-oxidizing bacteria. qPCR demonstrated the predominance of the hydrogenotrophic over aceticlastic Methanosarcinaceae (Methanosarcina sp. and Methanimicrococcus sp.), and Methanosaetaceae (Methanosaeta sp.) were measured in low numbers in the reactor. According to the FISH and CARD-FISH analyses, Bacteria and Archaea accounted for 85% and 15% of the cells, respectively. Different cell counts for these domains were obtained by qPCR versus FISH analyses. The use of several molecular tools increases our knowledge of the prokaryotic community dynamics from start-up to steady-state conditions in a full-scale MSW reactor. Copyright © 2012 Elsevier Ltd. All rights reserved.

Customized Steady-State Constraints for Parameter Estimation in Non-Linear Ordinary Differential Equation Models.

Science.gov (United States)

Rosenblatt, Marcus; Timmer, Jens; Kaschek, Daniel

2016-01-01

Ordinary differential equation models have become a wide-spread approach to analyze dynamical systems and understand underlying mechanisms. Model parameters are often unknown and have to be estimated from experimental data, e.g., by maximum-likelihood estimation. In particular, models of biological systems contain a large number of parameters. To reduce the dimensionality of the parameter space, steady-state information is incorporated in the parameter estimation process. For non-linear models, analytical steady-state calculation typically leads to higher-order polynomial equations for which no closed-form solutions can be obtained. This can be circumvented by solving the steady-state equations for kinetic parameters, which results in a linear equation system with comparatively simple solutions. At the same time multiplicity of steady-state solutions is avoided, which otherwise is problematic for optimization. When solved for kinetic parameters, however, steady-state constraints tend to become negative for particular model specifications, thus, generating new types of optimization problems. Here, we present an algorithm based on graph theory that derives non-negative, analytical steady-state expressions by stepwise removal of cyclic dependencies between dynamical variables. The algorithm avoids multiple steady-state solutions by construction. We show that our method is applicable to most common classes of biochemical reaction networks containing inhibition terms, mass-action and Hill-type kinetic equations. Comparing the performance of parameter estimation for different analytical and numerical methods of incorporating steady-state information, we show that our approach is especially well-tailored to guarantee a high success rate of optimization.

Chlorine decay under steady and unsteady-state hydraulic conditions

DEFF Research Database (Denmark)

Stoianov, Ivan; Aisopou, Angeliki

2014-01-01

This paper describes a simulation framework for the scale-adaptive hydraulic and chlorine decay modelling under steady and unsteady-state flows. Bulk flow and pipe wall reaction coefficients are replaced with steady and unsteady-state reaction coefficients. An unsteady decay coefficient is defined...... which depends upon the absolute value of shear stress and the rate of change of shear stress for quasi-unsteady and unsteady-state flows. A preliminary experimental and analytical investigation was carried out in a water transmission main. The results were used to model monochloramine decay...... and these demonstrate that the dynamic hydraulic conditions have a significant impact on water quality deterioration and the rapid loss of disinfectant residual. © 2013 The Authors....

Optimal control of transitions between nonequilibrium steady states.

Directory of Open Access Journals (Sweden)

Patrick R Zulkowski

Full Text Available Biological systems fundamentally exist out of equilibrium in order to preserve organized structures and processes. Many changing cellular conditions can be represented as transitions between nonequilibrium steady states, and organisms have an interest in optimizing such transitions. Using the Hatano-Sasa Y-value, we extend a recently developed geometrical framework for determining optimal protocols so that it can be applied to systems driven from nonequilibrium steady states. We calculate and numerically verify optimal protocols for a colloidal particle dragged through solution by a translating optical trap with two controllable parameters. We offer experimental predictions, specifically that optimal protocols are significantly less costly than naive ones. Optimal protocols similar to these may ultimately point to design principles for biological energy transduction systems and guide the design of artificial molecular machines.

Einstein's steady-state theory: an abandoned model of the cosmos

Science.gov (United States)

O'Raifeartaigh, Cormac; McCann, Brendan; Nahm, Werner; Mitton, Simon

2014-09-01

We present a translation and analysis of an unpublished manuscript by Albert Einstein in which he attempted to construct a `steady-state' model of the universe. The manuscript, which appears to have been written in early 1931, demonstrates that Einstein once explored a cosmic model in which the mean density of matter in an expanding universe is maintained constant by the continuous formation of matter from empty space. This model is very different to previously known Einsteinian models of the cosmos (both static and dynamic) but anticipates the later steady-state cosmology of Hoyle, Bondi and Gold in some ways. We find that Einstein's steady-state model contains a fundamental flaw and suggest that it was abandoned for this reason. We also suggest that he declined to explore a more sophisticated version because he found such theories rather contrived. The manuscript is of historical interest because it reveals that Einstein debated between steady-state and evolving models of the cosmos decades before a similar debate took place in the cosmological community.

Differential equation methods for simulation of GFP kinetics in non-steady state experiments.

Science.gov (United States)

Phair, Robert D

2018-03-15

Genetically encoded fluorescent proteins, combined with fluorescence microscopy, are widely used in cell biology to collect kinetic data on intracellular trafficking. Methods for extraction of quantitative information from these data are based on the mathematics of diffusion and tracer kinetics. Current methods, although useful and powerful, depend on the assumption that the cellular system being studied is in a steady state, that is, the assumption that all the molecular concentrations and fluxes are constant for the duration of the experiment. Here, we derive new tracer kinetic analytical methods for non-steady state biological systems by constructing mechanistic nonlinear differential equation models of the underlying cell biological processes and linking them to a separate set of differential equations governing the kinetics of the fluorescent tracer. Linking the two sets of equations is based on a new application of the fundamental tracer principle of indistinguishability and, unlike current methods, supports correct dependence of tracer kinetics on cellular dynamics. This approach thus provides a general mathematical framework for applications of GFP fluorescence microscopy (including photobleaching [FRAP, FLIP] and photoactivation to frequently encountered experimental protocols involving physiological or pharmacological perturbations (e.g., growth factors, neurotransmitters, acute knockouts, inhibitors, hormones, cytokines, and metabolites) that initiate mechanistically informative intracellular transients. When a new steady state is achieved, these methods automatically reduce to classical steady state tracer kinetic analysis. © 2018 Phair. 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).

Charge Carrier Dynamics at Silver Nanocluster-Molecular Acceptor Interfaces

KAUST Repository

Almansaf, Abdulkhaleq

2017-07-01

A fundamental understanding of interfacial charge transfer at donor-acceptor interfaces is very crucial as it is considered among the most important dynamical processes for optimizing performance in many light harvesting systems, including photovoltaics and photo-catalysis. In general, the photo-generated singlet excitons in photoactive materials exhibit very short lifetimes because of their dipole-allowed spin radiative decay and short diffusion lengths. In contrast, the radiative decay of triplet excitons is dipole forbidden; therefore, their lifetimes are considerably longer. The discussion in this thesis primarily focuses on the relevant parameters that are involved in charge separation (CS), charge transfer (CT), intersystem crossing (ISC) rate, triplet state lifetime, and carrier recombination (CR) at silver nanocluster (NCs) molecular-acceptors interfaces. A combination of steady-state and femto- and nanosecond broadband transient absorption spectroscopies were used to investigate the charge carrier dynamics in various donor-acceptor systems. Additionally, this thesis was prolonged to investigate some important factors that influence the charge carrier dynamics in Ag29 silver NCs donor-acceptor systems, such as the metal doping and chemical structure of the nanocluster and molecular acceptors. Interestingly, clear correlations between the steady-state measurements and timeresolved spectroscopy results are found. In the first study, we have investigated the interfacial charge transfer dynamics in positively charged meso units of 5, 10, 15, 20-tetra (1- methyl-4-pyridino)-porphyrin tetra (p-toluene sulfonate) (TMPyP) and neutral charged 5, 10, 15, 20-tetra (4-pyridyl)-porphyrin (TPyP), with negatively charged undoped and gold (Au)- doped silver Ag29 NCs. Moreover, this study showed the impact of Au doping on the charge carrier dynamics of the system. In the second study, we have investigated the interfacial charge transfer dynamics in [Pt2 Ag23 Cl7 (PPh3

Steady-state dynamics and experience-dependent plasticity of dendritic spines of layer 4/5a pyramidal neurons in somatosensory cortex

Directory of Open Access Journals (Sweden)

Amaya Miquelajauregui

2014-04-01

Full Text Available The steady state dynamics and experience-dependent plasticity of dendritic spines of layer (L 2/3 and L5B cortical pyramidal neurons have recently been assessed using in vivo two-photon microscopy (Trachtenberg et al., 2002; Zuo et al., 2005; Holtmaat et al., 2006. In contrast, not much is known about spine dynamics in L4/5a neurons, regarded as direct recipients of thalamocortical input (Constantinople and Bruno, 2013. In the adult mouse somatosensory cortex (SCx, the transcription factor Ebf2 is enriched in excitatory neurons of L4/5a, including pyramidal neurons. We assessed the molecular and electrophysiological properties of these neurons as well as the morphology of their apical tufts (Scholl analysis and cortical outputs (optogenetics within the SCx. To test the hypothesis that L4/5a pyramidal neurons play an important role in sensory processing (given their key laminar position; soma depth ~450-480 µm, we successfully labeled them in Ebf2-Cre mice with EGFP by expressing recombinant rAAV vectors in utero. Using longitudinal in vivo two-photon microscopy through a craniotomy (Mostany and Portera-Cailliau, 2008, we repeatedly imaged spines in apical dendritic tufts of L4/5a neurons under basal conditions and after sensory deprivation. Under steady-state conditions in adults, the morphology of the apical tufts and the mean spine density were stable at 0.39 ± 0.05 spines/μm (comparable to L5B, Mostany et al., 2011. Interestingly, spine elimination increases 4-8 days after sensory deprivation, probably due to input loss. This suggests that Ebf2+ L4/5a neurons could be involved in early steps of processing of thalamocortical information.

Controlling Unknown Saddle Type Steady States of Dynamical Systems with Latency in the Feedback Loop

DEFF Research Database (Denmark)

Tamasevicius, Arunas; Bumeliene, Skaidra; Tamaseviciute, Elena

2009-01-01

We suggest an adaptive control technique for stabilizing saddle type unstable steady states of dynamical systems. The controller is composed of an unstable and a stable high-pass filters operating in parallel. The mathematical model is considered analytically and numerically. The conjoint...... controller is sufficiently robust to time latencies in the feedback loop. In addition, it is not sensitive to the damping parameters of the system and is relatively fast. Experiments have been performed using a simplified version of the electronic Young-Silva circuit imitating behavior of the Duffing...

Adaptively locating unknown steady states: Formalism and basin of attraction

International Nuclear Information System (INIS)

Wu, Yu; Lin, Wei

2011-01-01

The adaptive technique, which includes both dynamical estimators and coupling gains, has been recently verified to be practical for locating the unknown steady states numerically. This Letter, in the light of the center manifold theory for dynamical systems and the matrix spectrum principle, establishes an analytical formalism of this adaptive technique and reveals a connection between this technique and the original adaptive controller which includes only the dynamical estimator. More interestingly, in study of the well-known Lorenz system, the selections of the estimator parameters and initial values are found to be crucial to the successful application of the adaptive technique. Some Milnor-like basins of attraction with fractal structures are found quantitatively. All the results obtained in the Letter can be further extended to more general dynamical systems of higher dimensions. -- Highlights: → Establishing a new and rigorous formalism for the adaptive stabilization technique. → Showing a close connection between the adaptive technique and the original controller. → Providing feasible algorithms for simultaneous stabilization of multiple steady states. → Finding Milnor-like basins of attraction with fractal structures in adaptive control.

Fermionic molecular dynamics for ground states and collisions of nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Bieler, K.; Schnack, J.

1994-08-01

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)

Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

International Nuclear Information System (INIS)

Zapletal, David; Heřman, Pavel

2014-01-01

Nowadays, much effort is devoted to the study of photosynthesis which could be the basis for an ideal energy source in the future. To be able to create such an energy source – an artificial photosynthetic complex, the first step is a detailed understanding of the function of photosynthetic complexes in living organisms. Photosynthesis starts with the absorption of a solar photon by one of the LH (light-harvesting) pigment–protein complexes and transferring the excitation energy to the reaction center where a charge separation is initiated. The geometric structure of some LH complexes is known in great detail, e.g. for the LH2 complexes of purple bacteria. For understanding of photosynthesis first stage efficiency, it is necessary to study especially optical properties of LH complexes. In this paper we present simulated absorption and steady-state fluorescence spectra for ring molecular system within full Hamiltonian model. Such system can model bacteriochlorophyll ring of peripheral light-harvesting complex LH2 from purple bacterium Rhodopseudomonas acidophila (Rhodoblastus acidophilus). Dynamic disorder (coupling with phonon bath) simultaneously with uncorrelated static disorder (transfer integral fluctuations) is used in our present simulations. We compare and discuss our new results with our previously published ones and of course with experimental data. - Highlights: • We model absorption and steady state fluorescence spectra for B850 ring from LH2. • Fluctuations of environment is modelled by static and dynamic disorder. • Full Hamiltonian model is compared with the nearest neighbour approximation one. • Simulated fluorescence spectrum is compared with experimental data

Dynamic and steady state performance comparison of line-start permanent magnet synchronous motors with interior and surface rotor magnets

Directory of Open Access Journals (Sweden)

Ogbuka Cosmas

2016-03-01

Full Text Available A comprehensive comparison of the dynamic and steady state performance characteristics of permanent magnet synchronous motors (PMSM with interior and surface rotor magnets for line-start operation is presented. The dynamic model equations of the PMSM, with damper windings, are utilized for dynamic studies. Two typical loading scenarios are examined: step and ramp loading. The interior permanent magnet synchronous motor (IPMSM showed superior asynchronous performance under no load, attaining faster synchronism compared to the surface permanent magnet synchronous motor (SPMSM. With step load of 10 Nm at 2 s the combined effect of the excitation and the reluctance torque forced the IPMSM to pull into synchronism faster than the SPMSM which lacks saliency. The ability of the motors to withstand gradual load increase, in the synchronous mode, was examined using ramp loading starting from zero at 2 s. SPMSM lost synchronism at 12 s under 11 Nm load while the IPMSM sustained synchronism until 41 seconds under 40 Nm load. This clearly suggests that the IPMSM has superior load-withstand capability. The superiority is further buttressed with the steady state torque analysis where airgap torque in IPMSM is enhanced by the reluctance torque within 90° to 180° torque angle.

steady – state performance of induction and transfer state

African Journals Online (AJOL)

eobe

This paper presents paper presents paper presents the steady the steady the steady–state performance state performance state performance comparison comparison comparison between polyphase induction motor and polyphase between polyphase induction motor and polyphase. TF motor operating in. TF motor ...

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

Steady-state and pre-steady-state kinetic analysis of halopropane conversion by a Rhodococcus haloalkane dehalogenase

NARCIS (Netherlands)

Bosma, T; Pikkemaat, MG; Kingma, Jacob; Dijk, J; Janssen, DB

2003-01-01

Haloalkane dehalogenase from Rhodococcus rhodochrous NCIMB 13064 (DhaA) catalyzes the hydrolysis of carbon-halogen bonds in a wide range of haloalkanes. We examined the steady-state and pre-steady-state kinetics of halopropane conversion by DhaA to illuminate mechanistic details of the

Pseudo Steady-State Free Precession for MR-Fingerprinting.

Science.gov (United States)

Assländer, Jakob; Glaser, Steffen J; Hennig, Jürgen

2017-03-01

This article discusses the signal behavior in the case the flip angle in steady-state free precession sequences is continuously varied as suggested for MR-fingerprinting sequences. Flip angle variations prevent the establishment of a steady state and introduce instabilities regarding to magnetic field inhomogeneities and intravoxel dephasing. We show how a pseudo steady state can be achieved, which restores the spin echo nature of steady-state free precession. Based on geometrical considerations, relationships between the flip angle, repetition and echo time are derived that suffice to the establishment of a pseudo steady state. The theory is tested with Bloch simulations as well as phantom and in vivo experiments. A typical steady-state free precession passband can be restored with the proposed conditions. The stability of the pseudo steady state is demonstrated by comparing the evolution of the signal of a single isochromat to one resulting from a spin ensemble. As confirmed by experiments, magnetization in a pseudo steady state can be described with fewer degrees of freedom compared to the original fingerprinting and the pseudo steady state results in more reliable parameter maps. The proposed conditions restore the spin-echo-like signal behavior typical for steady-state free precession in fingerprinting sequences, making this approach more robust to B 0 variations. Magn Reson Med 77:1151-1161, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Multimode optical fibers: steady state mode exciter.

Science.gov (United States)

Ikeda, M; Sugimura, A; Ikegami, T

1976-09-01

The steady state mode power distribution of the multimode graded index fiber was measured. A simple and effective steady state mode exciter was fabricated by an etching technique. Its insertion loss was 0.5 dB for an injection laser. Deviation in transmission characteristics of multimode graded index fibers can be avoided by using the steady state mode exciter.

Modelling of PEM Fuel Cell Performance: Steady-State and Dynamic Experimental Validation

Directory of Open Access Journals (Sweden)

Idoia San Martín

2014-02-01

Full Text Available This paper reports on the modelling of a commercial 1.2 kW proton exchange membrane fuel cell (PEMFC, based on interrelated electrical and thermal models. The electrical model proposed is based on the integration of the thermodynamic and electrochemical phenomena taking place in the FC whilst the thermal model is established from the FC thermal energy balance. The combination of both models makes it possible to predict the FC voltage, based on the current demanded and the ambient temperature. Furthermore, an experimental characterization is conducted and the parameters for the models associated with the FC electrical and thermal performance are obtained. The models are implemented in Matlab Simulink and validated in a number of operating environments, for steady-state and dynamic modes alike. In turn, the FC models are validated in an actual microgrid operating environment, through the series connection of 4 PEMFC. The simulations of the models precisely and accurately reproduce the FC electrical and thermal performance.

Non-steady state modeling of wheel-rail contact problem

OpenAIRE

Guiral, A.; Alonso, A.; Baeza González, Luis Miguel; Giménez, J.G.

2013-01-01

Among all the algorithms to solve the wheel–rail contact problem, Kalker's FastSim has become the most useful computation tool since it combines a low computational cost and enough precision for most of the typical railway dynamics problems. However, some types of dynamic problems require the use of a non-steady state analysis. Alonso and Giménez developed a non-stationary method based on FastSim, which provides both, sufficiently accurate results and a low computational cost. However, it pre...

Dissipative preparation of steady Greenberger-Horne-Zeilinger states for Rydberg atoms with quantum Zeno dynamics

Science.gov (United States)

Shao, X. Q.; Wu, J. H.; Yi, X. X.; Long, Gui-Lu

2017-12-01

Inspired by a recent work [F. Reiter, D. Reeb, and A. S. Sørensen, Phys. Rev. Lett. 117, 040501 (2016), 10.1103/PhysRevLett.117.040501], we present a simplified proposal for dissipatively preparing a Greenberger-Horne-Zeilinger (GHZ) state of three Rydberg atoms in a cavity. The Z pumping is implemented under the action of the spontaneous emission of Λ -type atoms and the quantum Zeno dynamics induced by strong continuous coupling. In the meantime, a dissipative Rydberg pumping breaks up the stability of the state | GHZ+〉 in the process of Z pumping, making | GHZ-〉 the unique steady state of the system. Compared with the former scheme, the number of driving fields acting on atoms is greatly reduced and only a single-mode cavity is required. The numerical simulation of the full master equation reveals that a high fidelity ˜98 % can be obtained with the currently achievable parameters in the Rydberg-atom-cavity system.

Steady-State Creep of Asphalt Concrete

Directory of Open Access Journals (Sweden)

Alibai Iskakbayev

2017-02-01

Full Text Available This paper reports the experimental investigation of the steady-state creep process for fine-grained asphalt concrete at a temperature of 20 ± 2 °С and under stress from 0.055 to 0.311 MPa under direct tension and was found to occur at a constant rate. The experimental results also determined the start, the end point, and the duration of the steady-state creep process. The dependence of these factors, in addition to the steady-state creep rate and viscosity of the asphalt concrete on stress is satisfactorily described by a power function. Furthermore, it showed that stress has a great impact on the specific characteristics of asphalt concrete: stress variation by one order causes their variation by 3–4.5 orders. The described relations are formulated for the steady-state of asphalt concrete in a complex stressed condition. The dependence is determined between stress intensity and strain rate intensity.

Tailored parameter optimization methods for ordinary differential equation models with steady-state constraints.

Science.gov (United States)

Fiedler, Anna; Raeth, Sebastian; Theis, Fabian J; Hausser, Angelika; Hasenauer, Jan

2016-08-22

Ordinary differential equation (ODE) models are widely used to describe (bio-)chemical and biological processes. To enhance the predictive power of these models, their unknown parameters are estimated from experimental data. These experimental data are mostly collected in perturbation experiments, in which the processes are pushed out of steady state by applying a stimulus. The information that the initial condition is a steady state of the unperturbed process provides valuable information, as it restricts the dynamics of the process and thereby the parameters. However, implementing steady-state constraints in the optimization often results in convergence problems. In this manuscript, we propose two new methods for solving optimization problems with steady-state constraints. The first method exploits ideas from optimization algorithms on manifolds and introduces a retraction operator, essentially reducing the dimension of the optimization problem. The second method is based on the continuous analogue of the optimization problem. This continuous analogue is an ODE whose equilibrium points are the optima of the constrained optimization problem. This equivalence enables the use of adaptive numerical methods for solving optimization problems with steady-state constraints. Both methods are tailored to the problem structure and exploit the local geometry of the steady-state manifold and its stability properties. A parameterization of the steady-state manifold is not required. The efficiency and reliability of the proposed methods is evaluated using one toy example and two applications. The first application example uses published data while the second uses a novel dataset for Raf/MEK/ERK signaling. The proposed methods demonstrated better convergence properties than state-of-the-art methods employed in systems and computational biology. Furthermore, the average computation time per converged start is significantly lower. In addition to the theoretical results, the

Practical steady-state enzyme kinetics.

Science.gov (United States)

Lorsch, Jon R

2014-01-01

Enzymes are key components of most biological processes. Characterization of enzymes is therefore frequently required during the study of biological systems. Steady-state kinetics provides a simple and rapid means of assessing the substrate specificity of an enzyme. When combined with site-directed mutagenesis (see Site-Directed Mutagenesis), it can be used to probe the roles of particular amino acids in the enzyme in substrate recognition and catalysis. Effects of interaction partners and posttranslational modifications can also be assessed using steady-state kinetics. This overview explains the general principles of steady-state enzyme kinetics experiments in a practical, rather than theoretical, way. Any biochemistry textbook will have a section on the theory of Michaelis-Menten kinetics, including derivations of the relevant equations. No specific enzymatic assay is described here, although a method for monitoring product formation or substrate consumption over time (an assay) is required to perform the experiments described. © 2014 Elsevier Inc. All rights reserved.

Quasi-steady State Reduction of Molecular Motor-Based Models of Directed Intermittent Search

KAUST Repository

Newby, Jay M.

2010-02-19

We present a quasi-steady state reduction of a linear reaction-hyperbolic master equation describing the directed intermittent search for a hidden target by a motor-driven particle moving on a one-dimensional filament track. The particle is injected at one end of the track and randomly switches between stationary search phases and mobile nonsearch phases that are biased in the anterograde direction. There is a finite possibility that the particle fails to find the target due to an absorbing boundary at the other end of the track. Such a scenario is exemplified by the motor-driven transport of vesicular cargo to synaptic targets located on the axon or dendrites of a neuron. The reduced model is described by a scalar Fokker-Planck (FP) equation, which has an additional inhomogeneous decay term that takes into account absorption by the target. The FP equation is used to compute the probability of finding the hidden target (hitting probability) and the corresponding conditional mean first passage time (MFPT) in terms of the effective drift velocity V, diffusivity D, and target absorption rate λ of the random search. The quasi-steady state reduction determines V, D, and λ in terms of the various biophysical parameters of the underlying motor transport model. We first apply our analysis to a simple 3-state model and show that our quasi-steady state reduction yields results that are in excellent agreement with Monte Carlo simulations of the full system under physiologically reasonable conditions. We then consider a more complex multiple motor model of bidirectional transport, in which opposing motors compete in a "tug-of-war", and use this to explore how ATP concentration might regulate the delivery of cargo to synaptic targets. © 2010 Society for Mathematical Biology.

Steady-State Performance of Kalman Filter for DPLL

Institute of Scientific and Technical Information of China (English)

QIAN Yi; CUI Xiaowei; LU Mingquan; FENG Zhenming

2009-01-01

For certain system models, the structure of the Kalman filter is equivalent to a second-order vari-able gain digital phase-locked loop (DPLL). To apply the knowledge of DPLLs to the design of Kalman filters, this paper studies the steady-state performance of Kalman filters for these system models. The results show that the steady-state Kalman gain has the same form as the DPLL gain. An approximate simple form for the steady-state Kalman gain is used to derive an expression for the equivalent loop bandwidth of the Kalman filter as a function of the process and observation noise variances. These results can be used to analyze the steady-state performance of a Kalman filter with DPLL theory or to design a Kalman filter model with the same steady-state performance as a given DPLL.

Simulated dynamic response of a multi-stage compressor with variable molecular weight flow medium

Science.gov (United States)

Babcock, Dale A.

1995-01-01

A mathematical model of a multi-stage compressor with variable molecular weight flow medium is derived. The modeled system consists of a five stage, six cylinder, double acting, piston type compressor. Each stage is followed by a water cooled heat exchanger which serves to transfer the heat of compression from the gas. A high molecular weight gas (CFC-12) mixed with air in varying proportions is introduced to the suction of the compressor. Condensation of the heavy gas may occur in the upper stage heat exchangers. The state equations for the system are integrated using the Advanced Continuous Simulation Language (ACSL) for determining the system's dynamic and steady state characteristics under varying operating conditions.

Dynamics of relaxation to a stationary state for interacting molecular motors

Science.gov (United States)

Gomes, Luiza V. F.; Kolomeisky, Anatoly B.

2018-01-01

Motor proteins are active enzymatic molecules that drive a variety of biological processes, including transfer of genetic information, cellular transport, cell motility and muscle contraction. It is known that these biological molecular motors usually perform their cellular tasks by acting collectively, and there are interactions between individual motors that specify the overall collective behavior. One of the fundamental issues related to the collective dynamics of motor proteins is the question if they function at stationary-state conditions. To investigate this problem, we analyze a relaxation to the stationary state for the system of interacting molecular motors. Our approach utilizes a recently developed theoretical framework, which views the collective dynamics of motor proteins as a totally asymmetric simple exclusion process of interacting particles, where interactions are taken into account via a thermodynamically consistent approach. The dynamics of relaxation to the stationary state is analyzed using a domain-wall method that relies on a mean-field description, which takes into account some correlations. It is found that the system quickly relaxes for repulsive interactions, while attractive interactions always slow down reaching the stationary state. It is also predicted that for some range of parameters the fastest relaxation might be achieved for a weak repulsive interaction. Our theoretical predictions are tested with Monte Carlo computer simulations. The implications of our findings for biological systems are briefly discussed.

New Tore Supra steady state operating scenario

International Nuclear Information System (INIS)

Martin, G.; Parlange, F.; van Houtte, D.; Wijnands, T.

1995-01-01

This document deals with plasma control in steady state conditions. A new plasma control systems enabling feedback control of global plasma equilibrium parameters has been developed. It also enables to operate plasma discharge in steady state regime. (TEC). 4 refs., 5 figs

Dissipative dark matter halos: The steady state solution. II.

Science.gov (United States)

Foot, R.

2018-05-01

Within the mirror dark matter model and dissipative dark matter models in general, halos around galaxies with active star formation (including spirals and gas-rich dwarfs) are dynamical: they expand and contract in response to heating and cooling processes. Ordinary type II supernovae (SNe) can provide the dominant heat source, which is possible if kinetic mixing interaction exists with strength ɛ ˜10-9- 10-10 . Dissipative dark matter halos can be modeled as a fluid governed by Euler's equations. Around sufficiently isolated and unperturbed galaxies the halo can relax to a steady state configuration, where heating and cooling rates locally balance and hydrostatic equilibrium prevails. These steady state conditions can be solved to derive the physical properties, including the halo density and temperature profiles, for model galaxies. Here, we consider idealized spherically symmetric galaxies within the mirror dark particle model, as in our earlier paper [Phys. Rev. D 97, 043012 (2018), 10.1103/PhysRevD.97.043012], but we assume that the local halo heating in the SN vicinity dominates over radiative sources. With this assumption, physically interesting steady state solutions arise which we compute for a representative range of model galaxies. The end result is a rather simple description of the dark matter halo around idealized spherically symmetric systems, characterized in principle by only one parameter, with physical properties that closely resemble the empirical properties of disk galaxies.

The Design, Synthesis, and Study of Solid-State Molecular Rotors: Structure/Function Relationships for Condensed-Phase Anisotropic Dynamics

Science.gov (United States)

Vogelsberg, Cortnie Sue

Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently

Steady state neutral beam injector

International Nuclear Information System (INIS)

Mattoo, S.K.; Bandyopadhyay, M.; Baruah, U.K.; Bisai, N.; Chakbraborty, A.K.; Chakrapani, Ch.; Jana, M.R.; Bajpai, M.; Jaykumar, P.K.; Patel, D.; Patel, G.; Patel, P.J.; Prahlad, V.; Rao, N.V.M.; Rotti, C.; Singh, N.P.; Sridhar, B.

2000-01-01

Learning from operational reliability of neutral beam injectors in particular and various heating schemes including RF in general on TFTR, JET, JT-60, it has become clear that neutral beam injectors may find a greater role assigned to them for maintaining the plasma in steady state devices under construction. Many technological solutions, integrated in the present day generation of injectors have given rise to capability of producing multimegawatt power at many tens of kV. They have already operated for integrated time >10 5 S without deterioration in the performance. However, a new generation of injectors for steady state devices have to address to some basic issues. They stem from material erosion under particle bombardment, heat transfer > 10 MW/m 2 , frequent regeneration of cryopanels, inertial power supplies, data acquisition and control of large volume of data. Some of these engineering issues have been addressed to in the proposed neutral beam injector for SST-1 at our institute; the remaining shall have to wait for the inputs of the database generated from the actual experience with steady state injectors. (author)

Measurement of non-steady-state free fatty acid turnover

International Nuclear Information System (INIS)

Jensen, M.D.; Heiling, V.; Miles, J.M.

1990-01-01

The accuracy of non-steady-state equations for measuring changes in free fatty acid rate of appearance (Ra) is unknown. In the present study, endogenous lipolysis (traced with [ 14 C]-linoleate) was pharmacologically suppressed in six conscious mongrel dogs. A computer-responsive infusion pump was then used to deliver an intravenous oleic acid emulsion in both constant and linear gradient infusion modes. Both non-steady-state equations with various effective volumes of distribution (V) and steady-state equations were used to measure oleate Ra [( 14 C]oleate). Endogenous lipolysis did not change during the experiment. When oleate Ra increased in a linear gradient fashion, only non-steady-state equations with a large (150 ml/kg) V resulted in erroneous values (9% overestimate, P less than 0.05). In contrast, when oleate Ra decreased in a similar fashion, steady-state and standard non-steady-state equations (V = plasma volume = 50 ml/kg) overestimated total oleate Ra (18 and 7%, P less than 0.001 and P less than 0.05, respectively). Overall, non-steady-state equations with an effective V of 90 ml/kg (1.8 x plasma volume) allowed the most accurate estimates of oleate Ra

The influence of molecular interface modification on the charge dynamics of polymeric semiconductor:ZnO heterostructure

Energy Technology Data Exchange (ETDEWEB)

Rezasoltani, Elham, E-mail: elham.rezasoltani@umontreal.ca; Silva, Carlos [Département de physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec H3C 3J7 (Canada); Wang, Mingqing; Hill, Ian G. [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 4R2 (Canada)

2014-08-21

We demonstrate an enhancement of photocurrent in hybrid photovoltaic cells based on nanoparticles of zinc oxide (ZnO) and poly(3-hexylthiophene) (P3HT), through molecular interface modification with and without cis-bis(4,4′-dicarboxy-2,2′bipyridine) ruthenium (II) (N3-dye) and α-Sexithiophen-2-yl-phosphonic Acid (6TP) as interface modifiers. We identify the formation of long-lived polarons at P3HT:ZnO interface by means of quasi-steady-state photoinduced absorption (PIA) spectroscopy. Furthermore, by probing the pump-modulation-frequency-dependent PIA signal, we find that P3HT:ZnO-N3 and P3HT:ZnO-6TP exhibit more sharply decaying density with increasing modulation frequency, which is indicative of a longer average lifetime, approximating 1 ms as opposed to ∼0.2 ms without ZnO surface modification. This highlights the importance of the molecular interface modification in the steady-state polaron dynamics in hybrid solar cells.

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

International Nuclear Information System (INIS)

Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

2007-01-01

Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

Borehole modelling: a comparison between a steady-state model and a novel dynamic model in a real ON/OFF GSHP operation

International Nuclear Information System (INIS)

De Rosa, M; Tagliafico, L A; Ruiz-Calvo, F; Corberán, J M; Montagud, C

2014-01-01

The correct design and optimization of complex energy systems requires the ability to reproduce the dynamic thermal behavior of each system component. In ground source heat pump (GSHP) systems, modelling the borehole heat exchangers (BHE) dynamic response is especially relevant in the development of control strategies for energy optimization purposes. Over the last years, several models have been developed but most of them are based on steady- state approaches, which makes them unsuitable for short-term simulation purposes. In fact, in order to accurately predict the evolution of the fluid temperatures due to the ON/OFF cycles of the heat pump, it is essential to correctly characterize the dynamic response of BHE for very short time periods. The aim of the present paper is to compare the performance of an analytical steady-state model, available in TRNSYS environment (Type 557), with a novel short-term dynamic model. The new dynamic model is based on the thermal-network approach coupled with a vertical discretization of the borehole which takes into account both the advection due to the fluid circulating along the U-tube, and the heat transfer in the borehole and in the ground. These two approaches were compared against experimental data collected from a real GSHP system installed at the Universitat Politecnica de Valencia. The analysis was performed comparing the outlet temperature profiles predicted by both models during daily standard ON/OFF operating conditions, both in heating and cooling mode, and the between both approaches were highlighted. Finally, the obtained results have been discussed focusing on the potential impact that the differences found in the prediction of the temperature evolution could have in design and optimization of GSHP systems

A Data Filter for Identifying Steady-State Operating Points in Engine Flight Data for Condition Monitoring Applications

Science.gov (United States)

Simon, Donald L.; Litt, Jonathan S.

2010-01-01

This paper presents an algorithm that automatically identifies and extracts steady-state engine operating points from engine flight data. It calculates the mean and standard deviation of select parameters contained in the incoming flight data stream. If the standard deviation of the data falls below defined constraints, the engine is assumed to be at a steady-state operating point, and the mean measurement data at that point are archived for subsequent condition monitoring purposes. The fundamental design of the steady-state data filter is completely generic and applicable for any dynamic system. Additional domain-specific logic constraints are applied to reduce data outliers and variance within the collected steady-state data. The filter is designed for on-line real-time processing of streaming data as opposed to post-processing of the data in batch mode. Results of applying the steady-state data filter to recorded helicopter engine flight data are shown, demonstrating its utility for engine condition monitoring applications.

Integration of steady-state and temporal gene expression data for the inference of gene regulatory networks.

Science.gov (United States)

Wang, Yi Kan; Hurley, Daniel G; Schnell, Santiago; Print, Cristin G; Crampin, Edmund J

2013-01-01

We develop a new regression algorithm, cMIKANA, for inference of gene regulatory networks from combinations of steady-state and time-series gene expression data. Using simulated gene expression datasets to assess the accuracy of reconstructing gene regulatory networks, we show that steady-state and time-series data sets can successfully be combined to identify gene regulatory interactions using the new algorithm. Inferring gene networks from combined data sets was found to be advantageous when using noisy measurements collected with either lower sampling rates or a limited number of experimental replicates. We illustrate our method by applying it to a microarray gene expression dataset from human umbilical vein endothelial cells (HUVECs) which combines time series data from treatment with growth factor TNF and steady state data from siRNA knockdown treatments. Our results suggest that the combination of steady-state and time-series datasets may provide better prediction of RNA-to-RNA interactions, and may also reveal biological features that cannot be identified from dynamic or steady state information alone. Finally, we consider the experimental design of genomics experiments for gene regulatory network inference and show that network inference can be improved by incorporating steady-state measurements with time-series data.

Steady-state hydrodynamic instabilities of active liquid crystals: hybrid lattice Boltzmann simulations.

Science.gov (United States)

Marenduzzo, D; Orlandini, E; Cates, M E; Yeomans, J M

2007-09-01

We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently "extensile" rods, in the case of flow-aligning liquid crystals, and for sufficiently "contractile" ones for flow-tumbling materials. In a quasi-one-dimensional geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, rearrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of "convection rolls." These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behavior of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behavior of active nematics.

Steady-State Characterization of Bacteriorhodopsin-D85N Photocycle

Science.gov (United States)

Timucin, Dogan A.; Downie, John D.; Norvig, Peter (Technical Monitor)

1999-01-01

An operational characterization of the photocycle of the genetic mutant D85N of bacteriorhodopsin, BR-D85N, is presented. Steady-state bleach spectra and pump-probe absorbance data are obtained with thick hydrated films containing BR-D85N embedded in a gelatin host. Simple two- and three-state models are used to analyze the photocycle dynamics and extract relevant information such as pure-state absorption spectra, photochemical-transition quantum efficiencies, and thermal lifetimes of dominant states appearing in the photocycle, the knowledge of which should aid in the analysis of optical recording and retrieval of data in films incorporating this photochromic material. The remarkable characteristics of this material and their implications from the viewpoint of optical data storage and processing are discussed.

Implications of steady-state operation on divertor design

International Nuclear Information System (INIS)

Sevier, D.L.; Reis, E.E.; Baxi, C.B.; Silke, G.W.; Wong, C.P.C.; Hill, D.N.

1996-01-01

As fusion experiments progress towards long pulse or steady state operation, plasma facing components are undergoing a significant change in their design. This change represents the transition from inertially cooled pulsed systems to steady state designs of significant power handling capacity. A limited number of Plasma Facing Component (PFC) systems are in operation or planning to address this steady state challenge at low heat flux. However in most divertor designs components are required to operate at heat fluxes at 5 MW/m 2 or above. The need for data in this area has resulted in a significant amount of thermal/hydraulic and thermal fatigue testing being done on prototypical elements. Short pulse design solutions are not adequate for longer pulse experiments and the areas of thermal design, structural design, material selection, maintainability, and lifetime prediction are undergoing significant changes. A prudent engineering approach will guide us through the transitional phase of divertor design to steady-state power plant components. This paper reviews the design implications in this transition to steady state machines and the status of the community efforts to meet evolving design requirements. 54 refs., 5 figs., 2 tabs

Interaction of VUV-photons with molecules. Spectroscopy and dynamics of molecular superexcited states

International Nuclear Information System (INIS)

Hatano, Y.

2002-01-01

Complete text of publication follows. A survey is given of recent progress in experimental studies of the interaction of VUV-photons with molecules, i.e., those of photoabsorption, photoionization, and photodissociation of molecules in the excitation photon energy range of 10-50 eV, with a particular emphasis placed on current understanding of the spectroscopy and dynamics of formed molecular superexcited states. These studies are of great importance in understanding the interaction of ionizing radiation with matter. Molecules studied are ranged from simple diatomic and triatomic molecules to polyatomic molecules such as hydrocarbons. Most of the observed molecular superexcited states are assigned to high Rydber states which are vibrationally, doubly, or inner-core excited and converge to each of ion states. Non-Rydberg superexcited states are also observed. Dissociation into neutral fragments in comparison with ionization is of unexpectedly great importance in the observed decay of each of these state-assigned superexcited molecules. Dissociation dynamics as well as its products of superexcited states are remarkably different from those of lower excited states below about ionization thresholds. Some remarks are also presented of molecules in the condensed phase

Steady-State Process Modelling

DEFF Research Database (Denmark)

Cameron, Ian; Gani, Rafiqul

2011-01-01

illustrate the “equation oriented” approach as well as the “sequential modular” approach to solving complex flowsheets for steady state applications. The applications include the Williams-Otto plant, the hydrodealkylation (HDA) of toluene, conversion of ethylene to ethanol and a bio-ethanol process....

Modeling networks of coupled enzymatic reactions using the total quasi-steady state approximation.

Directory of Open Access Journals (Sweden)

Andrea Ciliberto

2007-03-01

Full Text Available In metabolic networks, metabolites are usually present in great excess over the enzymes that catalyze their interconversion, and describing the rates of these reactions by using the Michaelis-Menten rate law is perfectly valid. This rate law assumes that the concentration of enzyme-substrate complex (C is much less than the free substrate concentration (S0. However, in protein interaction networks, the enzymes and substrates are all proteins in comparable concentrations, and neglecting C with respect to S0 is not valid. Borghans, DeBoer, and Segel developed an alternative description of enzyme kinetics that is valid when C is comparable to S0. We extend this description, which Borghans et al. call the total quasi-steady state approximation, to networks of coupled enzymatic reactions. First, we analyze an isolated Goldbeter-Koshland switch when enzymes and substrates are present in comparable concentrations. Then, on the basis of a real example of the molecular network governing cell cycle progression, we couple two and three Goldbeter-Koshland switches together to study the effects of feedback in networks of protein kinases and phosphatases. Our analysis shows that the total quasi-steady state approximation provides an excellent kinetic formalism for protein interaction networks, because (1 it unveils the modular structure of the enzymatic reactions, (2 it suggests a simple algorithm to formulate correct kinetic equations, and (3 contrary to classical Michaelis-Menten kinetics, it succeeds in faithfully reproducing the dynamics of the network both qualitatively and quantitatively.

Experimental Study and steady state stability analysis of CLL-T Series Parallel Resonant Converter with Fuzzy controller using State Space Analysis

Directory of Open Access Journals (Sweden)

C. Nagarajan

2012-09-01

Full Text Available This paper presents a Closed Loop CLL-T (capacitor inductor inductor Series Parallel Resonant Converter (SPRC has been simulated and the performance is analysised. A three element CLL-T SPRC working under load independent operation (voltage type and current type load is presented in this paper. The Steady state Stability Analysis of CLL-T SPRC has been developed using State Space technique and the regulation of output voltage is done by using Fuzzy controller. The simulation study indicates the superiority of fuzzy control over the conventional control methods. The proposed approach is expected to provide better voltage regulation for dynamic load conditions. A prototype 300 W, 100 kHz converter is designed and built to experimentally demonstrate, dynamic and steady state performance for the CLL-T SPRC are compared from the simulation studies.

Movement-related and steady-state electromyographic activity of human elbow flexors in slow transition movements between two equilibrium states.

Science.gov (United States)

Tal'nov, A N; Cherkassky, V L; Kostyukov, A I

1997-08-01

The electromyograms were recorded in healthy human subjects by surface electrodes from the mm. biceps brachii (caput longum et. brevis), brachioradialis, and triceps brachii (caput longum) during slow transition movements in elbow joint against a weak extending torque. The test movements (flexion transitions between two steady-states) were fulfilled under visual control through combining on a monitor screen a signal from a joint angle sensor with a corresponding command generated by a computer. Movement velocities ranged between 5 and 80 degrees/s, subjects were asked to move forearm without activation of elbow extensors. Surface electromyograms were full-wave rectified, filtered and averaged within sets of 10 identical tests. Amplitudes of dynamic and steady-state components of the electromyograms were determined in dependence on a final value of joint angle, slow and fast movements were compared. An exponential-like increase of dynamic component was observed in electromyograms recorded from m. biceps brachii, the component had been increased with movement velocity and with load increment. In many experiments a statistically significant decrease of static component could be noticed within middle range of joint angles (40-60 degrees) followed by a well expressed increment for larger movements. This pattern of the static component in electromyograms could vary in different experiments even in the same subjects. A steady discharge in m. brachioradialis at ramp phase has usually been recorded only under a notable load. Variable and quite often unpredictable character of the static components of the electromyograms recorded from elbow flexors in the transition movements makes it difficult to use the equilibrium point hypothesis to describe the central processes of movement. It has been assumed that during active muscle shortening the dynamic components in arriving efferent activity should play a predominant role. A simple scheme could be proposed for transition to a

Pellet injectors for steady state plasma fuelling

International Nuclear Information System (INIS)

Vinyar, I.; Geraud, A.; Yamada, H.; Lukin, A.; Sakamoto, R.; Skoblikov, S.; Umov, A.; Oda, Y.; Gros, G.; Krasilnikov, I.; Reznichenko, P.; Panchenko, V.

2005-01-01

Successful steady state operation of a fusion reactor should be supported by repetitive pellet injection of solidified hydrogen isotopes in order to produce high performance plasmas. This paper presents pneumatic pellet injectors and its implementation for long discharge on the LHD and TORE SUPRA, and a new centrifuge pellet injector test results. All injectors are fitted with screw extruders well suited for steady state operation

Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

DEFF Research Database (Denmark)

Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen

2003-01-01

Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well...

Steady state compact toroidal plasma production

Science.gov (United States)

Turner, William C.

1986-01-01

Apparatus and method for maintaining steady state compact toroidal plasmas. A compact toroidal plasma is formed by a magnetized coaxial plasma gun and held in close proximity to the gun electrodes by applied magnetic fields or magnetic fields produced by image currents in conducting walls. Voltage supply means maintains a constant potential across the electrodes producing an increasing magnetic helicity which drives the plasma away from a minimum energy state. The plasma globally relaxes to a new minimum energy state, conserving helicity according to Taylor's relaxation hypothesis, and injecting net helicity into the core of the compact toroidal plasma. Controlling the voltage so as to inject net helicity at a predetermined rate based on dissipative processes maintains or increases the compact toroidal plasma in a time averaged steady state mode.

Fast Virtual Fractional Flow Reserve Based Upon Steady-State Computational Fluid Dynamics Analysis: Results From the VIRTU-Fast Study.

Science.gov (United States)

Morris, Paul D; Silva Soto, Daniel Alejandro; Feher, Jeroen F A; Rafiroiu, Dan; Lungu, Angela; Varma, Susheel; Lawford, Patricia V; Hose, D Rodney; Gunn, Julian P

2017-08-01

Fractional flow reserve (FFR)-guided percutaneous intervention is superior to standard assessment but remains underused. The authors have developed a novel "pseudotransient" analysis protocol for computing virtual fractional flow reserve (vFFR) based upon angiographic images and steady-state computational fluid dynamics. This protocol generates vFFR results in 189 s (cf >24 h for transient analysis) using a desktop PC, with <1% error relative to that of full-transient computational fluid dynamics analysis. Sensitivity analysis demonstrated that physiological lesion significance was influenced less by coronary or lesion anatomy (33%) and more by microvascular physiology (59%). If coronary microvascular resistance can be estimated, vFFR can be accurately computed in less time than it takes to make invasive measurements.

Tore-Supra infrared thermography system, a real steady-state diagnostic

International Nuclear Information System (INIS)

Guilhem, D.; Bondil, J.L.; Bertrand, B.; Desgranges, C.; Lipa, M.; Messina, P.; Missirlian, M.; Portafaix, C.; Reichle, R.; Roche, H.; Saille, A.

2005-01-01

Tore-Supra Tokamak (I p = 1.5 MA, B t = 4 T) has been constructed with a steady-state magnetic field using super-conducting magnets and water-cooled plasma facing components (PFCs) for high-performance long pulse plasma discharges. When not actively cooled, plasma facing components can only accumulate a limited amount of energy since the temperature increases continuously during the discharge until radiation cooling equals the incoming heat flux. Such an environment is found in the JET Tokamak [JET Team, IAEA-CN-60/A1-3, Seville, 1994] and on TRIAM [M. Sakamoto, H. Nakashima, S. Kawasaki, A. Iyomasa, S.V. Kulkarni, M. Hasegawa, E. Jotaki, H. Zushi, K. Nakamura, K. Hanada, S. Itoh, Static and dynamic properties of wall recycling in TRIAM-1M, J. Nucl. Mater. 313-316 (2003) 519-523] [Y. Kamada, et al., Nucl. Fusion 3 (1999) 1845]. In Tore-Supra, the surface temperature of the actively cooled plasma facing components reach steady state within a second. We present here the Tore-Supra thermographic system, made of seven endoscope bodies equipped so far with eight infrared (IR) cameras. It has to be noted that this diagnostic is the first diagnostic to be actively cooled, as required for steady state. The main purpose of such a diagnostic is to prevent the plasma to damage the actively cooled plasma facing components (ACPFCs), which consist of the toroidal pumped limiter (TPL), 7 m 2 , and of five radio-frequency antennae, 1.5 m 2 each

Steady State Shift Damage Localization

DEFF Research Database (Denmark)

Sekjær, Claus; Bull, Thomas; Markvart, Morten Kusk

2017-01-01

The steady state shift damage localization (S3DL) method localizes structural deterioration, manifested as either a mass or stiffness perturbation, by interrogating the damage-induced change in the steady state vibration response with damage patterns cast from a theoretical model. Damage is, thus...... the required accuracy when examining complex structures, an extensive amount of degrees of freedom (DOF) must often be utilized. Since the interrogation matrix for each damage pattern depends on the size of the system matrices constituting the FE-model, the computational time quickly becomes of first......-order importance. The present paper investigates two sub-structuring approaches, in which the idea is to employ Craig-Bampton super-elements to reduce the amount of interrogation distributions while still providing an acceptable localization resolution. The first approach operates on a strict super-element level...

Stochastic pumping of non-equilibrium steady-states: how molecules adapt to a fluctuating environment.

Science.gov (United States)

Astumian, R D

2018-01-11

In the absence of input energy, a chemical reaction in a closed system ineluctably relaxes toward an equilibrium state governed by a Boltzmann distribution. The addition of a catalyst to the system provides a way for more rapid equilibration toward this distribution, but the catalyst can never, in and of itself, drive the system away from equilibrium. In the presence of external fluctuations, however, a macromolecular catalyst (e.g., an enzyme) can absorb energy and drive the formation of a steady state between reactant and product that is not determined solely by their relative energies. Due to the ubiquity of non-equilibrium steady states in living systems, the development of a theory for the effects of external fluctuations on chemical systems has been a longstanding focus of non-equilibrium thermodynamics. The theory of stochastic pumping has provided insight into how a non-equilibrium steady-state can be formed and maintained in the presence of dissipation and kinetic asymmetry. This effort has been greatly enhanced by a confluence of experimental and theoretical work on synthetic molecular machines designed explicitly to harness external energy to drive non-equilibrium transport and self-assembly.

Parameter identification technique for uncertain chaotic systems using state feedback and steady-state analysis.

Science.gov (United States)

Zaher, Ashraf A

2008-03-01

A technique is introduced for identifying uncertain and/or unknown parameters of chaotic dynamical systems via using simple state feedback. The proposed technique is based on bringing the system into a stable steady state and then solving for the unknown parameters using a simple algebraic method that requires access to the complete or partial states of the system depending on the dynamical model of the chaotic system. The choice of the state feedback is optimized in terms of practicality and causality via employing a single feedback signal and tuning the feedback gain to ensure both stability and identifiability. The case when only a single scalar time series of one of the states is available is also considered and it is demonstrated that a synchronization-based state observer can be augmented to the state feedback to address this problem. A detailed case study using the Lorenz system is used to exemplify the suggested technique. In addition, both the Rössler and Chua systems are examined as possible candidates for utilizing the proposed methodology when partial identification of the unknown parameters is considered. Finally, the dependence of the proposed technique on the structure of the chaotic dynamical model and the operating conditions is discussed and its advantages and limitations are highlighted via comparing it with other methods reported in the literature.

Quantum thermodynamics of nanoscale steady states far from equilibrium

Science.gov (United States)

Taniguchi, Nobuhiko

2018-04-01

We develop an exact quantum thermodynamic description for a noninteracting nanoscale steady state that couples strongly with multiple reservoirs. We demonstrate that there exists a steady-state extension of the thermodynamic function that correctly accounts for the multiterminal Landauer-Büttiker formula of quantum transport of charge, energy, or heat via the nonequilibrium thermodynamic relations. Its explicit form is obtained for a single bosonic or fermionic level in the wide-band limit, and corresponding thermodynamic forces (affinities) are identified. Nonlinear generalization of the Onsager reciprocity relations are derived. We suggest that the steady-state thermodynamic function is also capable of characterizing the heat current fluctuations of the critical transport where the thermal fluctuations dominate. Also, the suggested nonequilibrium steady-state thermodynamic relations seemingly persist for a spin-degenerate single level with local interaction.

Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires

International Nuclear Information System (INIS)

Horsfield, Andrew P; Bowler, D R; Fisher, A J

2004-01-01

We present a time-dependent method based on the single-particle electron density matrix that allows the electronic and ionic degrees of freedom to be modelled within the Ehrenfest approximation in the presence of open boundaries. We describe a practical implementation using tight binding, and use it to investigate steady-state conduction through a single-atom device and to perform molecular dynamics. We find that in the Ehrenfest approximation an electric current allows both ionic heating and cooling to take place, depending on the bias. (letter to the editor)

Differences between automatically detected and steady-state fractional flow reserve.

Science.gov (United States)

Härle, Tobias; Meyer, Sven; Vahldiek, Felix; Elsässer, Albrecht

2016-02-01

Measurement of fractional flow reserve (FFR) has become a standard diagnostic tool in the catheterization laboratory. FFR evaluation studies were based on pressure recordings during steady-state maximum hyperemia. Commercially available computer systems detect the lowest Pd/Pa ratio automatically, which might not always be measured during steady-state hyperemia. We sought to compare the automatically detected FFR and true steady-state FFR. Pressure measurement traces of 105 coronary lesions from 77 patients with intermediate coronary lesions or multivessel disease were reviewed. In all patients, hyperemia had been achieved by intravenous adenosine administration using a dosage of 140 µg/kg/min. In 42 lesions (40%) automatically detected FFR was lower than true steady-state FFR. Mean bias was 0.009 (standard deviation 0.015, limits of agreement -0.02, 0.037). In 4 lesions (3.8%) both methods lead to different treatment recommendations, in all 4 cases instantaneous wave-free ratio confirmed steady-state FFR. Automatically detected FFR was slightly lower than steady-state FFR in more than one-third of cases. Consequently, interpretation of automatically detected FFR values closely below the cutoff value requires special attention.

Ultrafast molecular dynamics illuminated with synchrotron radiation

International Nuclear Information System (INIS)

Bozek, John D.; Miron, Catalin

2015-01-01

Highlights: • Ultrafast molecular dynamics probed with synchrotron radiation. • Core-excitation as probe of ultrafast dynamics through core-hole lifetime. • Review of experimental and theoretical methods in ultrafast dynamics using core-level excitation. - Abstract: Synchrotron radiation is a powerful tool for studying molecular dynamics in small molecules in spite of the absence of natural matching between the X-ray pulse duration and the time scale of nuclear motion. Promoting core level electrons to unoccupied molecular orbitals simultaneously initiates two ultrafast processes, nuclear dynamics on the potential energy surfaces of the highly excited neutral intermediate state of the molecule on the one hand and an ultrafast electronic decay of the intermediate excited state to a cationic final state, characterized by a core hole lifetime. The similar time scales of these processes enable core excited pump-probe-type experiments to be performed with long duration X-ray pulses from a synchrotron source. Recent results obtained at the PLIEADES beamline concerning ultrafast dissociation of core excited states and molecular potential energy curve mapping facilitated by changes in the geometry of the short-lived intermediate core excited state are reviewed. High brightness X-ray beams combined with state-of-the art electron and ion-electron coincidence spectrometers and highly sophisticated theoretical methods are required to conduct these experiments and to achieve a full understanding of the experimental results.

Dynamical tides in highly eccentric binaries: chaos, dissipation, and quasi-steady state

Science.gov (United States)

Vick, Michelle; Lai, Dong

2018-05-01

Highly eccentric binary systems appear in many astrophysical contexts, ranging from tidal capture in dense star clusters, precursors of stellar disruption by massive black holes, to high-eccentricity migration of giant planets. In a highly eccentric binary, the tidal potential of one body can excite oscillatory modes in the other during a pericentre passage, resulting in energy exchange between the modes and the binary orbit. These modes exhibit one of three behaviours over multiple passages: low-amplitude oscillations, large-amplitude oscillations corresponding to a resonance between the orbital frequency and the mode frequency, and chaotic growth, with the mode energy reaching a level comparable to the orbital binding energy. We study these phenomena with an iterative map that includes mode dissipation, fully exploring how the mode evolution depends on the orbital and mode properties of the system. The dissipation of mode energy drives the system towards a quasi-steady state, with gradual orbital decay punctuated by resonances. We quantify the quasi-steady state and the long-term evolution of the system. A newly captured star around a black hole can experience significant orbital decay and heating due to the chaotic growth of the mode amplitude and dissipation. A giant planet pushed into a high-eccentricity orbit may experience a similar effect and become a hot or warm Jupiter.

Analysis of steady state and transient two-phase flows in downwardly inclined lines

International Nuclear Information System (INIS)

Crawford, T.J.

1983-01-01

A study of steady-state and transient two-phase flows in downwardly inclined lines is described. Steady-state flow patterns maps are presented using Freon-113 as the working fluid to provide new high density vapors. These flow maps with high density vapor serve to significantly extend the investigations of steady-state downward two-phase flow patterns. Physical models developed which successfully predicted the onset or location of various flow pattern transitions. A new simplified criterion that would be useful to designers and experimenters is offered for the onset of dispersed flow. A new empirical holdup correlation and a new bubble diameter/flow rate correlation are also proposed. Flow transients in vertical downward lines were studied to investigate the possible formation of intermediate or spurious flow patterns that would not be seen at steady-state conditions. Void fraction behavior during the transients was modeled by using the dynamic slip equation from the transient analysis code RETRAN. Physical models of interfacial area were developed and compared with models and data from literature. There was satisfactory agreement between the models of the present study and the literature models and data. The concentration parameter of the drift flux model was evaluated for vertical downward flow. These new values of the flow dependent parameter were different from those previously proposed in the literature for use in upward flows, and made the drift flux model suitable for use in upward or downward flow lines

Steady-state and dynamic gene expression programs in Saccharomyces cerevisiae in response to variation in environmental nitrogen

Science.gov (United States)

Airoldi, Edoardo M.; Miller, Darach; Athanasiadou, Rodoniki; Brandt, Nathan; Abdul-Rahman, Farah; Neymotin, Benjamin; Hashimoto, Tatsu; Bahmani, Tayebeh; Gresham, David

2016-01-01

Cell growth rate is regulated in response to the abundance and molecular form of essential nutrients. In Saccharomyces cerevisiae (budding yeast), the molecular form of environmental nitrogen is a major determinant of cell growth rate, supporting growth rates that vary at least threefold. Transcriptional control of nitrogen use is mediated in large part by nitrogen catabolite repression (NCR), which results in the repression of specific transcripts in the presence of a preferred nitrogen source that supports a fast growth rate, such as glutamine, that are otherwise expressed in the presence of a nonpreferred nitrogen source, such as proline, which supports a slower growth rate. Differential expression of the NCR regulon and additional nitrogen-responsive genes results in >500 transcripts that are differentially expressed in cells growing in the presence of different nitrogen sources in batch cultures. Here we find that in growth rate–controlled cultures using nitrogen-limited chemostats, gene expression programs are strikingly similar regardless of nitrogen source. NCR expression is derepressed in all nitrogen-limiting chemostat conditions regardless of nitrogen source, and in these conditions, only 34 transcripts exhibit nitrogen source–specific differential gene expression. Addition of either the preferred nitrogen source, glutamine, or the nonpreferred nitrogen source, proline, to cells growing in nitrogen-limited chemostats results in rapid, dose-dependent repression of the NCR regulon. Using a novel means of computational normalization to compare global gene expression programs in steady-state and dynamic conditions, we find evidence that the addition of nitrogen to nitrogen-limited cells results in the transient overproduction of transcripts required for protein translation. Simultaneously, we find that that accelerated mRNA degradation underlies the rapid clearing of a subset of transcripts, which is most pronounced for the highly expressed NCR

Investigations on the interactions of aurintricarboxylic acid with bovine serum albumin: Steady state/time resolved spectroscopic and docking studies.

Science.gov (United States)

Bardhan, Munmun; Chowdhury, Joydeep; Ganguly, Tapan

2011-01-10

In this paper, the nature of the interactions between bovine serum albumin (BSA) and aurintricarboxylic acid (ATA) has been investigated by measuring steady state and time-resolved fluorescence, circular dichroism (CD), FT-IR and fluorescence anisotropy in protein environment under physiological conditions. From the analysis of the steady state and time-resolved fluorescence quenching of BSA in aqueous solution in presence of ATA it has been inferred that the nature of the quenching originates from the combined effect of static and dynamic modes. From the determination of the thermodynamic parameters obtained from temperature-dependent changes in K(b) (binding constant) it was apparent that the combined effect of hydrophobic association and electrostatic attraction is responsible for the interaction of ATA with BSA. The effect of ATA on the conformation of BSA has been examined by analyzing CD spectrum. Though the observed results demonstrate some conformational changes in BSA in presence of ATA but the secondary structure of BSA, predominantly of α-helix, is found to retain its identity. Molecular docking of ATA with BSA also indicates that ATA docks through hydrophobic interaction. Copyright © 2010 Elsevier B.V. All rights reserved.

Non-steady state modelling of wheel-rail contact problem

Science.gov (United States)

Guiral, A.; Alonso, A.; Baeza, L.; Giménez, J. G.

2013-01-01

Among all the algorithms to solve the wheel-rail contact problem, Kalker's FastSim has become the most useful computation tool since it combines a low computational cost and enough precision for most of the typical railway dynamics problems. However, some types of dynamic problems require the use of a non-steady state analysis. Alonso and Giménez developed a non-stationary method based on FastSim, which provides both, sufficiently accurate results and a low computational cost. However, it presents some limitations; the method is developed for one time-dependent creepage and its accuracy for varying normal forces has not been checked. This article presents the required changes in order to deal with both problems and compares its results with those given by Kalker's Variational Method for rolling contact.

Steady State versus Pulsed Tokamak DEMO

Energy Technology Data Exchange (ETDEWEB)

Orsitto, F.P., E-mail: francesco.orsitto@enea.it [Associazione EURATOM-ENEA Unita Tecnica Fusione, Frascati (Italy); Todd, T. [CCFE/Fusion Association, Culham Science Centre, Abingdon (United Kingdom)

2012-09-15

Full text: The present report deals with a Review of problems for a Steady state(SS) DEMO, related argument is treated about the models and the present status of comparison between the characteristics of DEMO pulsed versus a Steady state device.The studied SS DEMO Models (SLIM CS, PPCS model C EU-DEMO, ARIES-RS) are analyzed from the point of view of the similarity scaling laws and critical issues for a steady state DEMO. A comparison between steady state and pulsed DEMO is therefore carried out: in this context a new set of parameters for a pulsed (6 - 8 hours pulse) DEMO is determined working below the density limit, peak temperature of 20 keV, and requiring a modest improvement in the confinement factor(H{sub IPBy2} = 1.1) with respect to the H-mode. Both parameters density and confinement parameter are lower than the DEMO models presently considered. The concept of partially non-inductive pulsed DEMO is introduced since a pulsed DEMO needs heating and current drive tools for plasma stability and burn control. The change of the main parameter design for a DEMO working at high plasma peak temperatures T{sub e} {approx} 35 keV is analyzed: in this range the reactivity increases linearly with temperature, and a device with smaller major radius (R = 7.5 m) is compatible with high temperature. Increasing temperature is beneficial for current drive efficiency and heat load on divertor, being the synchrotron radiation one of the relevant components of the plasma emission at high temperatures and current drive efficiency increases with temperature. Technology and engineering problems are examined including efficiency and availability R&D issues for a high temperature DEMO. Fatigue and creep-fatigue effects of pulsed operations on pulsed DEMO components are considered in outline to define the R&D needed for DEMO development. (author)

Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation

Science.gov (United States)

Rothman, Adam E.; Mazziotti, David A.

2010-03-01

We study molecular conductivity for a one-electron, bath-molecule-bath model Hamiltonian. The primary quantum-mechanical variable is the one-electron reduced density matrix (1-RDM). By identifying similarities between the steady-state Liouville equation and the anti-Hermitian contracted Schrödinger equation (ACSE) [D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007)], we develop a way of enforcing nonequilibrium, steady-state behavior in a time-independent theory. Our results illustrate the relationship between current and voltage in molecular junctions assuming that the total number of electrons under consideration can be fixed across all driving potentials. The impetus for this work is a recent study by Subotnik et al. that also uses the 1-RDM to study molecular conductivity under different assumptions regarding the total number of electrons [J. E. Subotnik et al., J. Chem. Phys. 130, 144105 (2009)]. Unlike calculations in the previous study, our calculations result in 1-RDMs that are fully N-representable. The present work maintains N-representability through a bath-bath mixing that is related to a time-independent relaxation of the baths in the absence of the molecule, as governed by the ACSE. A lack of N-representability can be important since it corresponds to occupying energy states in the molecule or baths with more than one electron or hole (the absence of an electron) in violation of the Pauli principle. For this reason the present work may serve as an important, albeit preliminary, step in designing a 2-RDM/ACSE method for studying steady-state molecular conductivity with an explicit treatment of electron correlation.

Adiabatic fast passage application in solid state NMR study of cross relaxation and molecular dynamics in heteronuclear systems.

Science.gov (United States)

Baranowski, M; Woźniak-Braszak, A; Jurga, K

2016-01-01

The paper presents the benefits of using fast adiabatic passage for the study of molecular dynamics in the solid state heteronuclear systems in the laboratory frame. A homemade pulse spectrometer operating at the frequency of 30.2MHz and 28.411MHz for protons and fluorines, respectively, has been enhanced with microcontroller direct digital synthesizer DDS controller [1-4]. This work briefly describes how to construct a low-cost and easy-to-assemble adiabatic extension set for homemade and commercial spectrometers based on recently very popular Arduino shields. The described set was designed for fast adiabatic generation. Timing and synchronization problems are discussed. The cross-relaxation experiments with different initial states of the two spin systems have been performed. Contrary to our previous work [5] where the steady-state NOE experiments were conducted now proton spins (1)H are polarized in the magnetic field B0 while fluorine spins (19)F are perturbed by selective saturation for a short time and then the system is allowed to evolve for a period in the absence of a saturating field. The adiabatic passage application leads to a reversal of magnetization of fluorine spins and increases the amplitude of the signal. Copyright © 2015 Elsevier Inc. All rights reserved.

Stochastic theory of nonequilibrium steady states and its applications. Part I

International Nuclear Information System (INIS)

Zhang Xuejuan; Qian Hong; Qian Min

2012-01-01

The concepts of equilibrium and nonequilibrium steady states are introduced in the present review as mathematical concepts associated with stationary Markov processes. For both discrete stochastic systems with master equations and continuous diffusion processes with Fokker–Planck equations, the nonequilibrium steady state (NESS) is characterized in terms of several key notions which are originated from nonequilibrium physics: time irreversibility, breakdown of detailed balance, free energy dissipation, and positive entropy production rate. After presenting this NESS theory in pedagogically accessible mathematical terms that require only a minimal amount of prerequisites in nonlinear differential equations and the theory of probability, it is applied, in Part I, to two widely studied problems: the stochastic resonance (also known as coherent resonance) and molecular motors (also known as Brownian ratchet). Although both areas have advanced rapidly on their own with a vast amount of literature, the theory of NESS provides them with a unifying mathematical foundation. Part II of this review contains applications of the NESS theory to processes from cellular biochemistry, ranging from enzyme catalyzed reactions, kinetic proofreading, to zeroth-order ultrasensitivity.

LANSCE steady state unperturbed thermal neutron fluxes at 100 μA

International Nuclear Information System (INIS)

Russell, G.J.

1989-01-01

The ''maximum'' unperturbed, steady state thermal neutron flux for LANSCE is calculated to be 2 /times/ 10 13 n/cm 2 -s for 100 μA of 800-MeV protons. This LANSCE neutron flux is a comparable entity to a steady state reactor thermal neutron flux. LANSCE perturbed steady state thermal neutron fluxes have also been calculated. Because LANSCE is a pulsed neutron source, much higher ''peak'' (in time) neutron fluxes can be generated than at a steady state reactor source. 5 refs., 5 figs

Quantum-classical correspondence in steady states of nonadiabatic systems

International Nuclear Information System (INIS)

Fujii, Mikiya; Yamashita, Koichi

2015-01-01

We first present nonadiabatic path integral which is exact formulation of quantum dynamics in nonadiabatic systems. Then, by applying the stationary phase approximations to the nonadiabatic path integral, a semiclassical quantization condition, i.e., quantum-classical correspondence, for steady states of nonadiabatic systems is presented as a nonadiabatic trace formula. The present quantum-classical correspondence indicates that a set of primitive hopping periodic orbits, which are invariant under time evolution in the phase space of the slow degree of freedom, should be quantized. The semiclassical quantization is then applied to a simple nonadiabatic model and accurately reproduces exact quantum energy levels

Non-equilibrium steady states: maximization of the Shannon entropy associated with the distribution of dynamical trajectories in the presence of constraints

International Nuclear Information System (INIS)

Monthus, Cécile

2011-01-01

Filyokov and Karpov (1967 Inzh.-Fiz. Zh. 13 624) have proposed a theory of non-equilibrium steady states in direct analogy with the theory of equilibrium states: the principle is to maximize the Shannon entropy associated with the probability distribution of dynamical trajectories in the presence of constraints, including the macroscopic current of interest, via the method of Lagrange multipliers. This maximization leads directly to the generalized Gibbs distribution for the probability distribution of dynamical trajectories, and to some fluctuation relation of the integrated current. The simplest stochastic dynamics where these ideas can be applied are discrete-time Markov chains, defined by transition probabilities W i→j between configurations i and j: instead of choosing the dynamical rules W i→j a priori, one determines the transition probabilities and the associate stationary state that maximize the entropy of dynamical trajectories with the other physical constraints that one wishes to impose. We give a self-contained and unified presentation of this type of approach, both for discrete-time Markov chains and for continuous-time master equations. The obtained results are in full agreement with the Bayesian approach introduced by Evans (2004 Phys. Rev. Lett. 92 150601) under the name 'Non-equilibrium Counterpart to detailed balance', and with the 'invariant quantities' derived by Baule and Evans (2008 Phys. Rev. Lett. 101 240601), but provide a slightly different perspective via the formulation in terms of an eigenvalue problem

Calculation analysis on steady state natural circulation characteristics

International Nuclear Information System (INIS)

Wang Fei; Nie Changhua; Huang Yanping

2005-01-01

The calculation results of single-phase steady state natural circulation characteristics by using Retran02 code have been presented, good agreement is achieved between the verified calculation result and the experimental data which were conducted at a test facility. Based on the calculation model, some sensibility analyses were made and much deeper understanding for single-phase steady state natural circulation characteristics was obtained. (author)

Selection of steady states in planar Darcy convection

International Nuclear Information System (INIS)

Tsybulin, V.G.; Karasoezen, B.; Ergenc, T.

2006-01-01

The planar natural convection of an incompressible fluid in a porous medium is considered. We study the selection of steady states under temperature perturbations on the boundary. A selection map is introduced in order to analyze the selection of a steady state from a continuous family of equilibria which exists under zero boundary conditions. The results of finite-difference modeling for a rectangular enclosure are presented

Steady-state entanglement activation in optomechanical cavities

Science.gov (United States)

Farace, Alessandro; Ciccarello, Francesco; Fazio, Rosario; Giovannetti, Vittorio

2014-02-01

Quantum discord, and related indicators, are raising a relentless interest as a novel paradigm of nonclassical correlations beyond entanglement. Here, we discover a discord-activated mechanism yielding steady-state entanglement production in a realistic continuous-variable setup. This comprises two coupled optomechanical cavities, where the optical modes (OMs) communicate through a fiber. We first use a simplified model to highlight the creation of steady-state discord between the OMs. We show next that such discord improves the level of stationary optomechanical entanglement attainable in the system, making it more robust against temperature and thermal noise.

Numerical method for three dimensional steady-state two-phase flow calculations

International Nuclear Information System (INIS)

Raymond, P.; Toumi, I.

1992-01-01

This paper presents the numerical scheme which was developed for the FLICA-4 computer code to calculate three dimensional steady state two phase flows. This computer code is devoted to steady state and transient thermal hydraulics analysis of nuclear reactor cores 1,3 . The first section briefly describes the FLICA-4 flow modelling. Then in order to introduce the numerical method for steady state computations, some details are given about the implicit numerical scheme based upon an approximate Riemann solver which was developed for calculation of flow transients. The third section deals with the numerical method for steady state computations, which is derived from this previous general scheme and its optimization. We give some numerical results for steady state calculations and comparisons on required CPU time and memory for various meshing and linear system solvers

Steady state and transient critical heat flux examinations

International Nuclear Information System (INIS)

Szabados, L.

1978-02-01

In steady state conditions within the P.W.R. parameter range the critical heat flux correlations based on local parameters reproduce the experimental data with less deviations than those based on system parameters. The transient experiments were restricted for the case of power transients. A data processing method for critical heat flux measurements has been developed and the applicability of quasi steady state calculation has been verified. (D.P.)

The Markov process admits a consistent steady-state thermodynamic formalism

Science.gov (United States)

Peng, Liangrong; Zhu, Yi; Hong, Liu

2018-01-01

The search for a unified formulation for describing various non-equilibrium processes is a central task of modern non-equilibrium thermodynamics. In this paper, a novel steady-state thermodynamic formalism was established for general Markov processes described by the Chapman-Kolmogorov equation. Furthermore, corresponding formalisms of steady-state thermodynamics for the master equation and Fokker-Planck equation could be rigorously derived in mathematics. To be concrete, we proved that (1) in the limit of continuous time, the steady-state thermodynamic formalism for the Chapman-Kolmogorov equation fully agrees with that for the master equation; (2) a similar one-to-one correspondence could be established rigorously between the master equation and Fokker-Planck equation in the limit of large system size; (3) when a Markov process is restrained to one-step jump, the steady-state thermodynamic formalism for the Fokker-Planck equation with discrete state variables also goes to that for master equations, as the discretization step gets smaller and smaller. Our analysis indicated that general Markov processes admit a unified and self-consistent non-equilibrium steady-state thermodynamic formalism, regardless of underlying detailed models.

Real-time dynamic hydraulic model for water distribution networks: steady state modelling

CSIR Research Space (South Africa)

Osman, Mohammad S

2016-09-01

Full Text Available equipment (pipes, reservoirs, pumps, valves, etc.) was used as a pilot WDN. Further information of the various other DHM components has been published [1]. The steady-state hydraulic model calculates the network hydraulic variables at a particular... from the abstraction point to the two low-level concrete reservoirs. On this pipeline there is a 2” tie-off to an alternate consumer as well as another 2” tie-off (5 m length) to the pump station sump. Water from the pump station is pumped to two...

Dynamical approach study of spurious steady-state numerical solutions of nonlinear differential equations. Part 1: The ODE connection and its implications for algorithm development in computational fluid dynamics

Science.gov (United States)

Yee, H. C.; Sweby, P. K.; Griffiths, D. F.

1990-01-01

Spurious stable as well as unstable steady state numerical solutions, spurious asymptotic numerical solutions of higher period, and even stable chaotic behavior can occur when finite difference methods are used to solve nonlinear differential equations (DE) numerically. The occurrence of spurious asymptotes is independent of whether the DE possesses a unique steady state or has additional periodic solutions and/or exhibits chaotic phenomena. The form of the nonlinear DEs and the type of numerical schemes are the determining factor. In addition, the occurrence of spurious steady states is not restricted to the time steps that are beyond the linearized stability limit of the scheme. In many instances, it can occur below the linearized stability limit. Therefore, it is essential for practitioners in computational sciences to be knowledgeable about the dynamical behavior of finite difference methods for nonlinear scalar DEs before the actual application of these methods to practical computations. It is also important to change the traditional way of thinking and practices when dealing with genuinely nonlinear problems. In the past, spurious asymptotes were observed in numerical computations but tended to be ignored because they all were assumed to lie beyond the linearized stability limits of the time step parameter delta t. As can be seen from the study, bifurcations to and from spurious asymptotic solutions and transitions to computational instability not only are highly scheme dependent and problem dependent, but also initial data and boundary condition dependent, and not limited to time steps that are beyond the linearized stability limit.

Contour analysis of steady state tokamak reactor performance

International Nuclear Information System (INIS)

Devoto, R.S.; Fenstermacher, M.E.

1990-01-01

A new method of analysis for presenting the possible operating space for steady state, non-ignited tokamak reactors is proposed. The method uses contours of reactor performance and plasma characteristics, fusion power gain, wall neutron flux, current drive power, etc., plotted on a two-dimensional grid, the axes of which are the plasma current I p and the normalized beta, β n = β/(I p /aB 0 ), to show possible operating points. These steady state operating contour plots are called SOPCONS. This technique is illustrated in an application to a design for the International Thermonuclear Experimental Reactor (ITER) with neutral beam, lower hybrid and bootstrap current drive. The utility of the SOPCON plots for pointing out some of the non-intuitive considerations in steady state reactor design is shown. (author). Letter-to-the-editor. 16 refs, 3 figs, 1 tab

Dynamics and non-equilibrium steady state in a system of coupled harmonic oscillators

Energy Technology Data Exchange (ETDEWEB)

Ghesquière, Anne, E-mail: Anne.Ghesquiere@nithep.ac.za; Sinayskiy, Ilya, E-mail: sinayskiy@ukzn.ac.za; Petruccione, Francesco, E-mail: petruccione@ukzn.ac.za

2013-10-15

A system of two coupled oscillators, each of them coupled to an independent reservoir, is analysed. The analytical solution of the non-rotating wave master equation is obtained in the high-temperature and weak coupling limits. No thermal entanglement is found in the high-temperature limit. In the weak coupling limit the system converges to an entangled non-equilibrium steady state. A critical temperature for the appearance of quantum correlations is found.

Modeling steady-state dynamics of macromolecules in exponential-stretching flow using multiscale molecular-dynamics-multiparticle-collision simulations.

Science.gov (United States)

Ghatage, Dhairyasheel; Chatterji, Apratim

2013-10-01

We introduce a method to obtain steady-state uniaxial exponential-stretching flow of a fluid (akin to extensional flow) in the incompressible limit, which enables us to study the response of suspended macromolecules to the flow by computer simulations. The flow field in this flow is defined by v(x) = εx, where v(x) is the velocity of the fluid and ε is the stretch flow gradient. To eliminate the effect of confining boundaries, we produce the flow in a channel of uniform square cross section with periodic boundary conditions in directions perpendicular to the flow, but simultaneously maintain uniform density of fluid along the length of the tube. In experiments a perfect elongational flow is obtained only along the axis of symmetry in a four-roll geometry or a filament-stretching rheometer. We can reproduce flow conditions very similar to extensional flow near the axis of symmetry by exponential-stretching flow; we do this by adding the right amounts of fluid along the length of the flow in our simulations. The fluid particles added along the length of the tube are the same fluid particles which exit the channel due to the flow; thus mass conservation is maintained in our model by default. We also suggest a scheme for possible realization of exponential-stretching flow in experiments. To establish our method as a useful tool to study various soft matter systems in extensional flow, we embed (i) spherical colloids with excluded volume interactions (modeled by the Weeks-Chandler potential) as well as (ii) a bead-spring model of star polymers in the fluid to study their responses to the exponential-stretched flow and show that the responses of macromolecules in the two flows are very similar. We demonstrate that the variation of number density of the suspended colloids along the direction of flow is in tune with our expectations. We also conclude from our study of the deformation of star polymers with different numbers of arms f that the critical flow gradient ε

Solution of generalized control system equations at steady state

International Nuclear Information System (INIS)

Vilim, R.B.

1987-01-01

Although a number of reactor systems codes feature generalized control system models, none of the models offer a steady-state solution finder. Indeed, if a transient is to begin from steady-state conditions, the user must provide estimates for the control system initial conditions and run a null transient until the plant converges to steady state. Several such transients may have to be run before values for control system demand signals are found that produce the desired plant steady state. The intent of this paper is (a) to present the control system equations assumed in the SASSYS reactor systems code and to identify the appropriate set of initial conditions, (b) to describe the generalized block diagram approach used to represent these equations, and (c) to describe a solution method and algorithm for computing these initial conditions from the block diagram. The algorithm has been installed in the SASSYS code for use with the code's generalized control system model. The solution finder greatly enhances the effectiveness of the code and the efficiency of the user in running it

Steady-state spheromak reactor studies

International Nuclear Information System (INIS)

Krakowski, R.A.; Hagenson, R.L.

1985-01-01

After summarizing the essential elements of a gun-sustained spheromak, the potential for a steady-state is explored by means of a comprehensive physics/engineering/costing model. A range of cost-optimized reactor design points is presented, and the sensitivity of cost to key physics, engineering, and operational variables is reported

Steady state of tapped granular polygons

International Nuclear Information System (INIS)

Carlevaro, Carlos M; Pugnaloni, Luis A

2011-01-01

The steady state packing fraction of a tapped granular bed is studied for different grain shapes via a discrete element method. Grains are monosized regular polygons, from triangles to icosagons. Comparisons with disc packings show that the steady state packing fraction as a function of the tapping intensity presents the same general trends in polygon packings. However, better packing fractions are obtained, as expected, for shapes that can tessellate the plane (triangles, squares and hexagons). In addition, we find a sharp transition for packings of polygons with more than 13 vertices signaled by a discontinuity in the packing fraction at a particular tapping intensity. Density fluctuations for most shapes are consistent with recent experimental findings in disc packing; however, a peculiar behavior is found for triangles and squares

Dissipative dark matter halos: The steady state solution

Science.gov (United States)

Foot, R.

2018-02-01

Dissipative dark matter, where dark matter particle properties closely resemble familiar baryonic matter, is considered. Mirror dark matter, which arises from an isomorphic hidden sector, is a specific and theoretically constrained scenario. Other possibilities include models with more generic hidden sectors that contain massless dark photons [unbroken U (1 ) gauge interactions]. Such dark matter not only features dissipative cooling processes but also is assumed to have nontrivial heating sourced by ordinary supernovae (facilitated by the kinetic mixing interaction). The dynamics of dissipative dark matter halos around rotationally supported galaxies, influenced by heating as well as cooling processes, can be modeled by fluid equations. For a sufficiently isolated galaxy with a stable star formation rate, the dissipative dark matter halos are expected to evolve to a steady state configuration which is in hydrostatic equilibrium and where heating and cooling rates locally balance. Here, we take into account the major cooling and heating processes, and numerically solve for the steady state solution under the assumptions of spherical symmetry, negligible dark magnetic fields, and that supernova sourced energy is transported to the halo via dark radiation. For the parameters considered, and assumptions made, we were unable to find a physically realistic solution for the constrained case of mirror dark matter halos. Halo cooling generally exceeds heating at realistic halo mass densities. This problem can be rectified in more generic dissipative dark matter models, and we discuss a specific example in some detail.

Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems

Directory of Open Access Journals (Sweden)

Jiasen Jin

2016-07-01

Full Text Available We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of dynamical origin, and is established only at very long times, whereas in thermodynamic equilibrium it arises from the properties of the (free energy. To this end, by combining the cluster methods extensively used in equilibrium phase transitions to quantum trajectories and tensor-network techniques, we extend them to nonequilibrium phase transitions in dissipative many-body systems. We analyze in detail a model of spin-1/2 on a lattice interacting through an XYZ Hamiltonian, each of them coupled to an independent environment that induces incoherent spin flips. In the steady-state phase diagram derived from our cluster approach, the location of the phase boundaries and even its topology radically change, introducing reentrance of the paramagnetic phase as compared to the single-site mean field where correlations are neglected. Furthermore, a stability analysis of the cluster mean field indicates a susceptibility towards a possible incommensurate ordering, not present if short-range correlations are ignored.

Excited state dynamics & optical control of molecular motors

Science.gov (United States)

Wiley, Ted; Sension, Roseanne

2014-03-01

Chiral overcrowded alkenes are likely candidates for light driven rotary molecular motors. At their core, these molecular motors are based on the chromophore stilbene, undergoing ultrafast cis/trans photoisomerization about their central double bond. Unlike stilbene, the photochemistry of molecular motors proceeds in one direction only. This unidirectional rotation is a result of helicity in the molecule induced by steric hindrance. However, the steric hindrance which ensures unidirectional excited state rotation, has the unfortunate consequence of producing large ground state barriers which dramatically decrease the overall rate of rotation. These molecular scale ultrafast motors have only recently been studied by ultrafast spectroscopy. Our lab has studied the photochemistry and photophysics of a ``first generation'' molecular motor with UV-visible transient absorption spectroscopy. We hope to use optical pulse shaping to enhance the efficiency and turnover rate of these molecular motors.

Steady-state propagation of interface corner crack

DEFF Research Database (Denmark)

Veluri, Badrinath; Jensen, Henrik Myhre

2013-01-01

Steady-state propagation of interface cracks close to three-dimensional corners has been analyzed. Attention was focused on modeling the shape of the interface crack front and calculating the critical stress for steady-state propagation of the crack. The crack propagation was investigated...... on the finite element method with iterative adjustment of the crack front to estimate the critical delamination stresses as a function of the fracture criterion and corner angles. The implication of the results on the delamination is discussed in terms of crack front profiles and the critical stresses...... for propagation and the angle of intersection of the crack front with the free edge....

Steady-state leaching of tritiated water from silica gel

DEFF Research Database (Denmark)

Das, H.A.; Hou, Xiaolin

2009-01-01

Aqueous leaching of tritium from silica gel, loaded by absorption of water vapor, makes part of reactor de-commissioning. It is found to follow the formulation of steady-state diffusion.......Aqueous leaching of tritium from silica gel, loaded by absorption of water vapor, makes part of reactor de-commissioning. It is found to follow the formulation of steady-state diffusion....

Theoretical Concepts in Molecular Photodissociation Dynamics

DEFF Research Database (Denmark)

Henriksen, Niels Engholm

1995-01-01

This chapter contains sections titled: Introduction Quantum Dynamics of Molecular Photofragmentation The Total Reaction Probability Final Product Distributions Time-Independent Approach, Stationary Scattering States Gaussian Wave Packet Dynamics Wigner Phase Space Representation The Diatomic...

Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

International Nuclear Information System (INIS)

Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

2014-01-01

The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

Realizing steady-state tokamak operation for fusion energy

International Nuclear Information System (INIS)

Luce, T. C.

2011-01-01

Continuous operation of a tokamak for fusion energy has clear engineering advantages but requires conditions beyond those sufficient for a burning plasma. The fusion reactions and external sources must support both the pressure and the current equilibrium without inductive current drive, leading to demands on stability, confinement, current drive, and plasma-wall interactions that exceed those for pulsed tokamaks. These conditions have been met individually, and significant progress has been made in the past decade to realize scenarios where the required conditions are obtained simultaneously. Tokamaks are operated routinely without disruptions near pressure limits, as needed for steady-state operation. Fully noninductive sustainment with more than half of the current from intrinsic currents has been obtained for a resistive time with normalized pressure and confinement approaching those needed for steady-state conditions. One remaining challenge is handling the heat and particle fluxes expected in a steady-state tokamak without compromising the core plasma performance.

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

Science.gov (United States)

Yamakov, Vesselin I.; Saether, Erik; Phillips, Dawn R.; Glaessgen, Edward H.

2006-01-01

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Steady State Advanced Tokamak (SSAT): The mission and the machine

International Nuclear Information System (INIS)

Thomassen, K.; Goldston, R.; Nevins, B.; Neilson, H.; Shannon, T.; Montgomery, B.

1992-03-01

Extending the tokamak concept to the steady state regime and pursuing advances in tokamak physics are important and complementary steps for the magnetic fusion energy program. The required transition away from inductive current drive will provide exciting opportunities for advances in tokamak physics, as well as important impetus to drive advances in fusion technology. Recognizing this, the Fusion Policy Advisory Committee and the US National Energy Strategy identified the development of steady state tokamak physics and technology, and improvements in the tokamak concept, as vital elements in the magnetic fusion energy development plan. Both called for the construction of a steady state tokamak facility to address these plan elements. Advances in physics that produce better confinement and higher pressure limits are required for a similar unit size reactor. Regimes with largely self-driven plasma current are required to permit a steady-state tokamak reactor with acceptable recirculating power. Reliable techniques of disruption control will be needed to achieve the availability goals of an economic reactor. Thus the central role of this new tokamak facility is to point the way to a more attractive demonstration reactor (DEMO) than the present data base would support. To meet the challenges, we propose a new ''Steady State Advanced Tokamak'' (SSAT) facility that would develop and demonstrate optimized steady state tokamak operating mode. While other tokamaks in the world program employ superconducting toroidal field coils, SSAT would be the first major tokamak to operate with a fully superconducting coil set in the elongated, divertor geometry planned for ITER and DEMO

The limiting dynamics of a bistable molecular switch with and without noise.

Science.gov (United States)

Mackey, Michael C; Tyran-Kamińska, Marta

2016-08-01

We consider the dynamics of a population of organisms containing two mutually inhibitory gene regulatory networks, that can result in a bistable switch-like behaviour. We completely characterize their local and global dynamics in the absence of any noise, and then go on to consider the effects of either noise coming from bursting (transcription or translation), or Gaussian noise in molecular degradation rates when there is a dominant slow variable in the system. We show analytically how the steady state distribution in the population can range from a single unimodal distribution through a bimodal distribution and give the explicit analytic form for the invariant stationary density which is globally asymptotically stable. Rather remarkably, the behaviour of the stationary density with respect to the parameters characterizing the molecular behaviour of the bistable switch is qualitatively identical in the presence of noise coming from bursting as well as in the presence of Gaussian noise in the degradation rate. This implies that one cannot distinguish between either the dominant source or nature of noise based on the stationary molecular distribution in a population of cells. We finally show that the switch model with bursting but two dominant slow genes has an asymptotically stable stationary density.

The technology and science of steady-state operation in magnetically confined plasmas

International Nuclear Information System (INIS)

Becoulet, A; Hoang, G T

2008-01-01

The steady-state operation of magnetically confined fusion plasmas is considered as one of the 'grand challenges' of future decades, if not the ultimate goal of the research and development activities towards a new source of energy. Reaching such a goal requires the high-level integration of both science and technology aspects of magnetic fusion into self-consistent plasma regimes in fusion-grade devices. On the physics side, the first constraint addresses the magnetic confinement itself which must be made persistent. This means to either rely on intrinsically steady-state configurations, like the stellarator one, or turn the inductively driven tokamak configuration into a fully non-inductive one, through a mix of additional current sources. The low efficiency of the external current drive methods and the necessity to minimize the re-circulating power claim for a current mix strongly weighted by the internal 'pressure driven' bootstrap current, itself strongly sensitive to the heat and particle transport properties of the plasma. A virtuous circle may form as the heat and particle transport properties are themselves sensitive to the current profile conditions. Note that several other factors, e.g. plasma rotation profile, magneto-hydro-dynamics activity, also influence the equilibrium state. In the present tokamak devices, several examples of such 'advanced tokamak' physics research demonstrate the feasibility of steady-state regimes, though with a number of open questions still under investigation. The modelling activity also progresses quite fast in this domain and supports understanding and extrapolation. This high level of physics sophistication of the plasma scenario however needs to be combined with steady-state technological constraints. The technology constraints for steady-state operation are basically twofold: the specific technologies required to reach the steady-state plasma conditions and the generic technologies linked to the long pulse operation of a

Slow and deep respiration suppresses steady-state sympathetic nerve activity in patients with chronic heart failure: from modeling to clinical application.

Science.gov (United States)

Harada, Daisuke; Asanoi, Hidetsugu; Takagawa, Junya; Ishise, Hisanari; Ueno, Hiroshi; Oda, Yoshitaka; Goso, Yukiko; Joho, Shuji; Inoue, Hiroshi

2014-10-15

Influences of slow and deep respiration on steady-state sympathetic nerve activity remain controversial in humans and could vary depending on disease conditions and basal sympathetic nerve activity. To elucidate the respiratory modulation of steady-state sympathetic nerve activity, we modeled the dynamic nature of the relationship between lung inflation and muscle sympathetic nerve activity (MSNA) in 11 heart failure patients with exaggerated sympathetic outflow at rest. An autoregressive exogenous input model was utilized to simulate entire responses of MSNA to variable respiratory patterns. In another 18 patients, we determined the influence of increasing tidal volume and slowing respiratory frequency on MSNA; 10 patients underwent a 15-min device-guided slow respiration and the remaining 8 had no respiratory modification. The model predicted that a 1-liter, step increase of lung volume decreased MSNA dynamically; its nadir (-33 ± 22%) occurred at 2.4 s; and steady-state decrease (-15 ± 5%), at 6 s. Actually, in patients with the device-guided slow and deep respiration, respiratory frequency effectively fell from 16.4 ± 3.9 to 6.7 ± 2.8/min (P state MSNA was decreased by 31% (P state MSNA. Thus slow and deep respiration suppresses steady-state sympathetic nerve activity in patients with high levels of resting sympathetic tone as in heart failure. Copyright © 2014 the American Physiological Society.

Assessing Quasi-Steady State in Evaporation of Sessile Drops by Diffusion Models

Science.gov (United States)

Martin, Cameron; Nguyen, Hoa; Kelly-Zion, Peter; Pursell, Chris

2017-11-01

The vapor distributions surrounding sessile drops of methanol are modeled as the solutions of the steady-state and transient diffusion equations using Matlab's PDE Toolbox. The goal is to determine how quickly the transient diffusive transport reaches its quasi-steady state as the droplet geometry is varied between a Weber's disc, a real droplet shape, and a spherical cap with matching thickness or contact angle. We assume that the only transport mechanism at work is diffusion. Quasi-steady state is defined using several metrics, such as differences between the transient and steady-state solutions, and change in the transient solution over time. Knowing the vapor distribution, the gradient is computed to evaluate the diffusive flux. The flux is integrated along the surface of a control volume surrounding the drop to obtain the net rate of diffusion out of the volume. Based on the differences between the transient and steady-state diffusive fluxes at the discrete points along the control-volume surface, the time to reach quasi-steady state evaporation is determined and is consistent with other proposed measurements. By varying the dimensions of the control volume, we can also assess what regimes have equivalent or different quasi-steady states for different droplet geometries. Petroleum Research Fund.

Quasi-Steady-State Analysis based on Structural Modules and Timed Petri Net Predict System’s Dynamics: The Life Cycle of the Insulin Receptor

Directory of Open Access Journals (Sweden)

Jennifer Scheidel

2015-12-01

Full Text Available The insulin-dependent activation and recycling of the insulin receptor play an essential role in the regulation of the energy metabolism, leading to a special interest for pharmaceutical applications. Thus, the recycling of the insulin receptor has been intensively investigated, experimentally as well as theoretically. We developed a time-resolved, discrete model to describe stochastic dynamics and study the approximation of non-linear dynamics in the context of timed Petri nets. Additionally, using a graph-theoretical approach, we analyzed the structure of the regulatory system and demonstrated the close interrelation of structural network properties with the kinetic behavior. The transition invariants decomposed the model into overlapping subnetworks of various sizes, which represent basic functional modules. Moreover, we computed the quasi-steady states of these subnetworks and demonstrated that they are fundamental to understand the dynamic behavior of the system. The Petri net approach confirms the experimental results of insulin-stimulated degradation of the insulin receptor, which represents a common feature of insulin-resistant, hyperinsulinaemic states.

Molecular Dynamics and Morphology of High Performance Elastomers and Fibers by Solid State NMR

Science.gov (United States)

2016-06-30

nuclear magnetic resonance (ssNMR) spectroscopy to investigate the chemical structure and physical state of the residual phosphorous in PBO fiber...ssNMR) spectroscopy to investigate the chemical structure and physical state of the residual phosphorous in PBO fiber, which has been long suspected to...Jason Cain, Jian H. Yu, David Veysset, Keith A. Nelson . Probing the Influence of Molecular Dynamics of Matrix Elastomers on Ballistic Impact Back-face

Steady state theta pinch concept for slow formation of FRC

International Nuclear Information System (INIS)

Hirano, K.

1987-05-01

A steady state high beta plasma flow through a channel along the magnetic field increasing downstream can be regarded as a ''steady state theta pinch'', because if we see the plasma riding on the flow we should observe very similar process taking place in a theta pinch. Anticipating to produce an FRC without using very high voltage technics such as the ones required in a conventional theta pinch, we have studied after the analogy a ''steady state reversed field theta pinch'' which is brought about by steady head-on collision of counter plasma streams along the channel as ejected from two identical co-axial plasma sources mounted at the both ends of the apparatus. The ideal Poisson and shock adiabatic flow models are employed for the analysis of the steady colliding process. It is demonstrated that an FRC involving large numbers of particles is produced only by the weak shock mode which is achieved in case energetic plasma flow is decelerated almost to be stagnated through Poisson adiabatic process before the streams are collided. (author)

A new perspective on steady-state cosmology: from Einstein to Hoyle

OpenAIRE

O'Raifeartaigh, Cormac; Mitton, Simon

2015-01-01

We recently reported the discovery of an unpublished manuscript by Albert Einstein in which he attempted a 'steady-state' model of the universe, i.e., a cosmic model in which the expanding universe remains essentially unchanged due to a continuous formation of matter from empty space. The manuscript was apparently written in early 1931, many years before the steady-state models of Fred Hoyle, Hermann Bondi and Thomas Gold. We compare Einstein’s steady-state cosmology with that of Hoyle, Bondi...

Transient Evolutional Dynamics of Quantum-Dot Molecular Phase Coherence for Sensitive Optical Switching

Science.gov (United States)

Shen, Jian Qi; Gu, Jing

2018-04-01

Atomic phase coherence (quantum interference) in a multilevel atomic gas exhibits a number of interesting phenomena. Such an atomic quantum coherence effect can be generalized to a quantum-dot molecular dielectric. Two quantum dots form a quantum-dot molecule, which can be described by a three-level Λ-configuration model { |0> ,|1> ,|2> } , i.e., the ground state of the molecule is the lower level |0> and the highly degenerate electronic states in the two quantum dots are the two upper levels |1> ,|2> . The electromagnetic characteristics due to the |0>-|1> transition can be controllably manipulated by a tunable gate voltage (control field) that drives the |2>-|1> transition. When the gate voltage is switched on, the quantum-dot molecular state can evolve from one steady state (i.e., |0>-|1> two-level dressed state) to another steady state (i.e., three-level coherent-population-trapping state). In this process, the electromagnetic characteristics of a quantum-dot molecular dielectric, which is modified by the gate voltage, will also evolve. In this study, the transient evolutional behavior of the susceptibility of a quantum-dot molecular thin film and its reflection spectrum are treated by using the density matrix formulation of the multilevel systems. The present field-tunable and frequency-sensitive electromagnetic characteristics of a quantum-dot molecular thin film, which are sensitive to the applied gate voltage, can be utilized to design optical switching devices.

Estuarine-ocean exchange in a North Pacific estuary: comparison of steady state and dynamic model

International Nuclear Information System (INIS)

Frick, W. E.; Khangaonkar, Tarang P.; Sigleo, A. C.; Yang, Zhaoqing

2007-01-01

The physical scales of many stream and river plumes often lie between the scales for mixing zone plume models, such as the EPA Visual Plumes plume models and larger-sized grid scales for regional circulation models like FVCOM. A potential advantage of these plume models is that they use entrainment theory to simulate the growth of plumes, a technique proven useful in simulating turbulent plume discharges from various sources, some approaching the dimensions of rivers. Important advantages of models like FVCOM are that they are dynamic and include the effects of the earth's rotation. The results based on limited verification data showed that the simple steady state model simulates observed velocity and concentration data fairly well during times that its governing assumptions were most valid, namely during periods of weak or absent ambient current and strong discharge velocity. FVCOM was judged to give better estimates under all other ambient current conditions, although the data cannot be used to prove this assertion when the plume was deflected from the path of the instruments. It was found that plume models can be used to help establish appropriate boundary limits and conditions when setting up hydrodynamic models

Analysis of the steady-state operation of vacuum systems for fusion machines

International Nuclear Information System (INIS)

Roose, T.R.; Hoffman, M.A.; Carlson, G.A.

1975-01-01

A computer code named GASBAL was written to calculate the steady-state vacuum system performance of multi-chamber mirror machines as well as rather complex conventional multichamber vacuum systems. Application of the code, with some modifications, to the quasi-steady tokamak operating period should also be possible. Basically, GASBAL analyzes free molecular gas flow in a system consisting of a central chamber (the plasma chamber) connected by conductances to an arbitrary number of one- or two-chamber peripheral tanks. Each of the peripheral tanks may have vacuum pumping capability (pumping speed), sources of cold gas, and sources of energetic atoms. The central chamber may have actual vacuum pumping capability, as well as a plasma capable of ionizing injected atoms and impinging gas molecules and ''pumping'' them to a peripheral chamber. The GASBAL code was used in the preliminary design of a large mirror machine experiment--LLL's MX

Molecular dynamics for fermions

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

2000-02-01

The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials as well as more recent models which work with antisymmetrized many-body states are reviewed under these premises. (orig.)

Toroidal visco-resistive magnetohydrodynamic steady states contain vortices

International Nuclear Information System (INIS)

Bates, J.W.; Montgomery, D.C.

1998-01-01

Poloidal velocity fields seem to be a fundamental feature of resistive toroidal magnetohydrodynamic (MHD) steady states. They are a consequence of force balance in toroidal geometry, do not require any kind of instability, and disappear in the open-quotes straight cylinderclose quotes (infinite aspect ratio) limit. If a current density j results from an axisymmetric toroidal electric field that is irrotational inside a torus, it leads to a magnetic field B such that ∇x(jxB) is nonvanishing, so that the Lorentz force cannot be balanced by the gradient of any scalar pressure in the equation of motion. In a steady state, finite poloidal velocity fields and toroidal vorticity must exist. Their calculation is difficult, but explicit solutions can be found in the limit of low Reynolds number. Here, existing calculations are generalized to the more realistic case of no-slip boundary conditions on the velocity field and a circular toroidal cross section. The results of this paper strongly suggest that discussions of confined steady states in toroidal MHD must include flows from the outset. copyright 1998 American Institute of Physics

Transient and steady-state currents in epoxy resin

International Nuclear Information System (INIS)

Guillermin, Christophe; Rain, Pascal; Rowe, Stephen W

2006-01-01

Charging and discharging currents have been measured in a diglycidyl ether of bisphenol-A epoxy resin with and without silica fillers, below and above its glass transition temperature T g = 65 deg. C. Both transient and steady-state current densities have been analysed. The average applied fields ranged from 3 to 35 kV mm -1 with a sample thickness of 0.5 mm. Above T g , transient currents suggested a phenomenon of charge injection forming trapped space charges even at low fields. Steady-state currents confirmed that the behaviour was not Ohmic and suggested Schottky-type injection. Below T g , the current is not controlled by the metal-dielectric interface but by the conduction in the volume: the current is Ohmic at low fields and both transient and steady-state currents suggest a phenomenon of space-charge limited currents at high fields. The field threshold is similar in the filler-free and the filled resin. Values in the range 12-17 kV mm -1 have been measured

Transient and steady-state currents in epoxy resin

Energy Technology Data Exchange (ETDEWEB)

Guillermin, Christophe [Schneider Electric Industries S.A.S., 37 quai Paul-Louis Merlin, 38050 Grenoble Cedex 9 (France); Rain, Pascal [Laboratoire d' Electrostatique et de Materiaux Dielectriques (LEMD), CNRS, 25 avenue des Martyrs, 38042 Grenoble Cedex 9 (France); Rowe, Stephen W [Schneider Electric Industries S.A.S., 37 quai Paul-Louis Merlin, 38050 Grenoble Cedex 9 (France)

2006-02-07

Charging and discharging currents have been measured in a diglycidyl ether of bisphenol-A epoxy resin with and without silica fillers, below and above its glass transition temperature T{sub g} = 65 deg. C. Both transient and steady-state current densities have been analysed. The average applied fields ranged from 3 to 35 kV mm{sup -1} with a sample thickness of 0.5 mm. Above T{sub g}, transient currents suggested a phenomenon of charge injection forming trapped space charges even at low fields. Steady-state currents confirmed that the behaviour was not Ohmic and suggested Schottky-type injection. Below T{sub g}, the current is not controlled by the metal-dielectric interface but by the conduction in the volume: the current is Ohmic at low fields and both transient and steady-state currents suggest a phenomenon of space-charge limited currents at high fields. The field threshold is similar in the filler-free and the filled resin. Values in the range 12-17 kV mm{sup -1} have been measured.

Stability of racemic and chiral steady states in open and closed chemical systems

Energy Technology Data Exchange (ETDEWEB)

Ribo, Josep M. [Departament de Quimica Organica, Universitat de Barcelona, c. Marti i Franques 1, Barcelona (Spain); Hochberg, David [Centro de Astrobiologia (CSIC-INTA), Ctra. Ajalvir Km. 4, 28850 Torrejon de Ardoz, Madrid (Spain)], E-mail: hochbergd@inta.es

2008-12-22

The stability properties of models of spontaneous mirror symmetry breaking in chemistry are characterized algebraically. The models considered here all derive either from the Frank model or from autocatalysis with limited enantioselectivity. Emphasis is given to identifying the critical parameter controlling the chiral symmetry breaking transition from racemic to chiral steady-state solutions. This parameter is identified in each case, and the constraints on the chemical rate constants determined from dynamic stability are derived.

Stability of racemic and chiral steady states in open and closed chemical systems

International Nuclear Information System (INIS)

Ribo, Josep M.; Hochberg, David

2008-01-01

The stability properties of models of spontaneous mirror symmetry breaking in chemistry are characterized algebraically. The models considered here all derive either from the Frank model or from autocatalysis with limited enantioselectivity. Emphasis is given to identifying the critical parameter controlling the chiral symmetry breaking transition from racemic to chiral steady-state solutions. This parameter is identified in each case, and the constraints on the chemical rate constants determined from dynamic stability are derived

Steady state flow evaluations for passive auxiliary feedwater system of APR

International Nuclear Information System (INIS)

Park, Jongha; Kim, Jaeyul; Seong, Hoje; Kang, Kyoungho

2012-01-01

This paper briefly introduces a methodology to evaluate steady state flow of APR+ Passive Auxiliary Feedwater System (PAFS). The PAFS is being developed as a safety grade passive system to completely replace the existing active Auxiliary Feedwater System (AFWS). Natural circulation cooling can be generally classified into the single-phase, two-phase, and boiling-condensation modes. The PAF is designed to be operated in a boiling-condensation natural circulation mode. The steady-state flow rate should be equal to the steady-state boiling/condensation rate determined by the steady-state energy and momentum balances in the PAFS. The determined steady-state flow rate can be used in the design optimization for the natural circulation loop of the PAFS through the steady-state momentum balance. Since the retarding force, which is to be balanced by the driving force in the natural circulation system design depends on the reliable evaluation of the success of a natural circulation system design depends on the reliable evaluation of the pressure loss coefficients. In PAFS, the core decay heat is released by natural circulation flow between the S G secondary side and the Passive Condensation Heat Exchanger (PCHX) that is immersed in the Passive Condensation Cooling Tank (PCCT). The PCCT is located on the top of Auxiliary building The driving force is determined by the difference between the S/G (heat Source) secondary water level and condensation liquid (heat sink) level. It will overcome retarding force at flowrate in the system, which is determined by vaporization and condensation of the steam which is generated at the S/G by the latent heat in system. In this study, the theoretical method to estimate the steady state flow rate in boiling-condensation natural circulation system is developed and compared with test results

Steady state quantum discord for circularly accelerated atoms

Energy Technology Data Exchange (ETDEWEB)

Hu, Jiawei, E-mail: hujiawei@nbu.edu.cn [Center for Nonlinear Science and Department of Physics, Ningbo University, Ningbo, Zhejiang 315211 (China); Yu, Hongwei, E-mail: hwyu@hunnu.edu.cn [Center for Nonlinear Science and Department of Physics, Ningbo University, Ningbo, Zhejiang 315211 (China); Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha, Hunan 410081 (China)

2015-12-15

We study, in the framework of open quantum systems, the dynamics of quantum entanglement and quantum discord of two mutually independent circularly accelerated two-level atoms in interaction with a bath of fluctuating massless scalar fields in the Minkowski vacuum. We assume that the two atoms rotate synchronically with their separation perpendicular to the rotating plane. The time evolution of the quantum entanglement and quantum discord of the two-atom system is investigated. For a maximally entangled initial state, the entanglement measured by concurrence diminishes to zero within a finite time, while the quantum discord can either decrease monotonically to an asymptotic value or diminish to zero at first and then followed by a revival depending on whether the initial state is antisymmetric or symmetric. When both of the two atoms are initially excited, the generation of quantum entanglement shows a delayed feature, while quantum discord is created immediately. Remarkably, the quantum discord for such a circularly accelerated two-atom system takes a nonvanishing value in the steady state, and this is distinct from what happens in both the linear acceleration case and the case of static atoms immersed in a thermal bath.

Tungsten dust remobilization under steady-state and transient plasma conditions

Directory of Open Access Journals (Sweden)

S. Ratynskaia

2017-08-01

Full Text Available Remobilization is one of the most prominent unresolved fusion dust-relevant issues, strongly related to the lifetime of dust in plasma-wetted regions, the survivability of dust on hot plasma-facing surfaces and the formation of dust accumulation sites. A systematic cross-machine study has been initiated to investigate the remobilization of tungsten micron-size dust from tungsten surfaces implementing a newly developed technique based on controlled pre-adhesion by gas dynamics methods. It has been utilized in a number of devices and has provided new insights on remobilization under steady-state and transient conditions. The experiments are interpreted with contact mechanics theory and heat conduction models.

Steady State Analysis of Stochastic Systems with Multiple Time Delays

Science.gov (United States)

Xu, W.; Sun, C. Y.; Zhang, H. Q.

In this paper, attention is focused on the steady state analysis of a class of nonlinear dynamic systems with multi-delayed feedbacks driven by multiplicative correlated Gaussian white noises. The Fokker-Planck equations for delayed variables are at first derived by Novikov's theorem. Then, under small delay assumption, the approximate stationary solutions are obtained by the probability density approach. As a special case, the effects of multidelay feedbacks and the correlated additive and multiplicative Gaussian white noises on the response of a bistable system are considered. It is shown that the obtained analytical results are in good agreement with experimental results in Monte Carlo simulations.

Simulations of KSTAR high performance steady state operation scenarios

International Nuclear Information System (INIS)

Na, Yong-Su; Kessel, C.E.; Park, J.M.; Yi, Sumin; Kim, J.Y.; Becoulet, A.; Sips, A.C.C.

2009-01-01

We report the results of predictive modelling of high performance steady state operation scenarios in KSTAR. Firstly, the capabilities of steady state operation are investigated with time-dependent simulations using a free-boundary plasma equilibrium evolution code coupled with transport calculations. Secondly, the reproducibility of high performance steady state operation scenarios developed in the DIII-D tokamak, of similar size to that of KSTAR, is investigated using the experimental data taken from DIII-D. Finally, the capability of ITER-relevant steady state operation is investigated in KSTAR. It is found that KSTAR is able to establish high performance steady state operation scenarios; β N above 3, H 98 (y, 2) up to 2.0, f BS up to 0.76 and f NI equals 1.0. In this work, a realistic density profile is newly introduced for predictive simulations by employing the scaling law of a density peaking factor. The influence of the current ramp-up scenario and the transport model is discussed with respect to the fusion performance and non-inductive current drive fraction in the transport simulations. As observed in the experiments, both the heating and the plasma current waveforms in the current ramp-up phase produce a strong effect on the q-profile, the fusion performance and also on the non-inductive current drive fraction in the current flattop phase. A criterion in terms of q min is found to establish ITER-relevant steady state operation scenarios. This will provide a guideline for designing the current ramp-up phase in KSTAR. It is observed that the transport model also affects the predictive values of fusion performance as well as the non-inductive current drive fraction. The Weiland transport model predicts the highest fusion performance as well as non-inductive current drive fraction in KSTAR. In contrast, the GLF23 model exhibits the lowest ones. ITER-relevant advanced scenarios cannot be obtained with the GLF23 model in the conditions given in this work

The steady-state and time-resolved photophysical properties of a dimeric indium phthalocyanine complex

International Nuclear Information System (INIS)

Chen Yu; Araki, Yasuyuki; Dini, Danilo; Liu Ying; Ito, Osamu; Fujitsuka, Mamoru

2006-01-01

The steady-state and time-resolved photophysical properties and some molecular orbital calculation results of a dimeric indium phthalocyanine complex with an indium-indium bond, i.e., [tBu 4 PcIn] 2 .2tmed, have been described. The results regarding triplet excited state lifetimes can be ascribed to strong intramolecular interactions existing only in the excited state of this dimer because no significant difference in the absorption spectra of the tBu 4 PcInCl monomer and the [tBu 4 PcIn] 2 .2tmed dimer is observed, suggesting that no ground-state interaction can be assessed. The deactivation processes of the excited singlet state of [tBu 4 PcIn] 2 .2tmed are apparently faster than that of μ-oxo-bridged PcIn dimer [tBu 4 PcIn] 2 O. Molecular orbital calculation on the PcIn dimer shows no node between two indium atoms was found in the HOMO - 2 of the PcIn-InPc dimer, suggesting that bonding electrons distribute between two indium atoms

Dynamical processes in atomic and molecular physics

CERN Document Server

Ogurtsov, Gennadi

2012-01-01

Atomic and molecular physics underlie a basis for our knowledge of fundamental processes in nature and technology and in such applications as solid state physics, chemistry and biology. In recent years, atomic and molecular physics has undergone a revolutionary change due to great achievements in computing and experimental techniques. As a result, it has become possible to obtain information both on atomic and molecular characteristics and on dynamics of atomic and molecular processes. This e-book highlights the present state of investigations in the field of atomic and molecular physics. Rece

Superconducting magnets and cryogenics for the steady state superconducting tokamak SST-1

International Nuclear Information System (INIS)

Saxena, Y.C.

2000-01-01

SST-1 is a steady state superconducting tokamak for studying the physics of the plasma processes in tokamak under steady state conditions and to learn technologies related to the steady state operation of the tokamak. SST-1 will have superconducting magnets made from NbTi based conductors operating at 4.5 K temperature. The design of the superconducting magnets and the cryogenic system of SST-1 tokamak are described. (author)

Evaluating steady-state soil thickness by coupling uranium series and 10Be cosmogenic radionuclides

Science.gov (United States)

Vanacker, Veerle; Schoonejans, Jerome; Opfergelt, Sophie; Granet, Matthieu; Christl, Marcus; Chabaux, Francois

2017-04-01

Within the Critical Zone, the development of the regolith mantle is controlled by the downwards propagation of the weathering front into the bedrock and denudation at the surface of the regolith by mass movements, water and wind erosion. When the removal of surface material is approximately balanced by the soil production, the soil system is assumed to be in steady-state. The steady state soil thickness (or so-called SSST) can be considered as a dynamic equilibrium of the system, where the thickness of the soil mantle stays relatively constant over time. In this study, we present and compare analytical data from two independent isotopic techniques: in-situ produced cosmogenic nuclides and U-series disequilibria to constrain soil development under semi-arid climatic conditions. The Spanish Betic Cordillera (Southeast Spain) was selected for this study, as it offers us a unique opportunity to analyze soil thickness steady-state conditions for thin soils of semiarid environments. Three soil profiles were sampled across the Betic Ranges, at the ridge crest of zero-order catchments with distinct topographic relief, hillslope gradient and 10Be-derived denudation rate. The magnitude of soil production rates determined based on U-series isotopes (238U, 234U, 230Th and 226Ra) is in the same order of magnitude as the 10Be-derived denudation rates, suggesting steady state soil thickness in two out of three sampling sites. The results suggest that coupling U-series isotopes with in-situ produced radionuclides can provide new insights in the rates of soil development; and also illustrate the potential frontiers in applying U-series disequilibria to track soil production in rapidly eroding landscapes characterized by thin weathering depths.

In nucleoli, the steady state of nucleolar proteins is leptomycin B-sensitive.

Science.gov (United States)

Muro, Eleonora; Hoang, Thang Q; Jobart-Malfait, Aude; Hernandez-Verdun, Danièle

2008-05-01

The nucleolus is a dynamic structure. It has been demonstrated that nucleolar proteins rapidly associate with and dissociate from nucleolar components in continuous exchanges with the nucleoplasm using GFP (green fluorescent protein)-tagged proteins. However, how the exchanges within one nucleolus and between nucleoli within the nuclear volume occurred is still poorly understood. The movement of PAGFP (photoactivatable GFP)-tagged proteins that become visible after photoactivation can be followed. In the present study, we establish the protocol allowing quantification of the traffic of PAGFP-tagged nucleolar proteins in nuclei containing two nucleoli. The traffic in the activated area, at the periphery of the activated area and to the neighbouring nucleolus is measured. Protein B23 is rapidly replaced in the activated area, and at the periphery of the activated area the steady state suggests intranucleolar recycling of B23; this recycling is LMB (leptomycin B)-sensitive. The pool of activated B23 is equally distributed in the volume of the two nucleoli within 2 min. The three-dimensional distribution of the proteins Nop52 and fibrillarin is less rapid than that of B23 but is also LMB-sensitive. In contrast, traffic of fibrillarin from the nucleoli to the CB (Cajal body) was not modified by LMB. We propose that the steady state of nucleolar proteins in nucleoli depends on the affinity of the proteins for their partners and on intranucleolar recycling. This steady state can be impaired by LMB but not the uptake in the neighbouring nucleolus or the CB.

Steady-state and time-dependent modelling of parallel transport in the scrape-off layer

DEFF Research Database (Denmark)

Havlickova, E.; Fundamenski, W.; Naulin, Volker

2011-01-01

The one-dimensional fluid code SOLF1D has been used for modelling of plasma transport in the scrape-off layer (SOL) along magnetic field lines, both in steady state and under transient conditions that arise due to plasma turbulence. The presented work summarizes results of SOLF1D with attention...... given to transient parallel transport which reveals two distinct time scales due to the transport mechanisms of convection and diffusion. Time-dependent modelling combined with the effect of ballooning shows propagation of particles along the magnetic field line with Mach number up to M ≈ 1...... temperature calculated in SOLF1D is compared with the approximative model used in the turbulence code ESEL both for steady-state and turbulent SOL. Dynamics of the parallel transport are investigated for a simple transient event simulating the propagation of particles and energy to the targets from a blob...

Design optimization of JT-60SU for steady-state advanced operation

International Nuclear Information System (INIS)

Ushigusa, K.; Kurita, G.; Toyoshima, N.

2001-01-01

Design optimization of JT-60SU has been done for a steady-state advanced operation. A transport code simulation indicates that a fully non-inductive reversed shear plasmas with fractions of 70% of the bootstrap current and 30% of beam driven current can be sustained for more than 1,000s without any additional control. Investigations have been progressed on MHD stability, vertical positional stability and dynamics of the vertical displacement events. Significant progress has been achieved in the R and D of Nb 3 Al superconducting wires, low induced activation material (Fe-Cr-Mn steel). A design improvement has been made in TF coils to reduce a local stress on radial disk. Dynamic behaviors of the tokamak machine have been analyzed at emergency events such as an earthquake. (author)

X-Ray Spectral Analysis of the Steady States of GRS1915+105

Science.gov (United States)

Peris, Charith S.; Remillard, Ronald A.; Steiner, James F.; Vrtilek, Saeqa D.; Varnière, Peggy; Rodriguez, Jerome; Pooley, Guy

2016-05-01

We report on the X-ray spectral behavior within the steady states of GRS1915+105. Our work is based on the full data set of the source obtained using the Proportional Counter Array (PCA) on the Rossi X-ray Timing Explorer (RXTE) and 15 GHz radio data obtained using the Ryle Telescope. The steady observations within the X-ray data set naturally separated into two regions in the color-color diagram and we refer to these regions as steady-soft and steady-hard. GRS1915+105 displays significant curvature in the coronal component in both the soft and hard data within the RXTE/PCA bandpass. A majority of the steady-soft observations displays a roughly constant inner disk radius ({R}{{in}}), while the steady-hard observations display an evolving disk truncation which is correlated to the mass accretion rate through the disk. The disk flux and coronal flux are strongly correlated in steady-hard observations and very weakly correlated in the steady-soft observations. Within the steady-hard observations, we observe two particular circumstances when there are correlations between the coronal X-ray flux and the radio flux with log slopes η ˜ 0.68+/- 0.35 and η ˜ 1.12+/- 0.13. They are consistent with the upper and lower tracks of Gallo et al. (2012), respectively. A comparison of the model parameters to the state definitions shows that almost all of the steady-soft observations match the criteria of either a thermal or steep power-law state, while a large portion of the steady-hard observations match the hard-state criteria when the disk fraction constraint is neglected.

Stochastic linearization of turbulent dynamics of dispersive waves in equilibrium and non-equilibrium state

International Nuclear Information System (INIS)

Jiang, Shixiao W; Lu, Haihao; Zhou, Douglas; Cai, David

2016-01-01

Characterizing dispersive wave turbulence in the long time dynamics is central to understanding of many natural phenomena, e.g., in atmosphere ocean dynamics, nonlinear optics, and plasma physics. Using the β -Fermi–Pasta–Ulam nonlinear system as a prototypical example, we show that in thermal equilibrium and non-equilibrium steady state the turbulent state even in the strongly nonlinear regime possesses an effective linear stochastic structure in renormalized normal variables. In this framework, we can well characterize the spatiotemporal dynamics, which are dominated by long-wavelength renormalized waves. We further demonstrate that the energy flux is nearly saturated by the long-wavelength renormalized waves in non-equilibrium steady state. The scenario of such effective linear stochastic dynamics can be extended to study turbulent states in other nonlinear wave systems. (paper)

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.

Electron-nuclear dynamics of molecular systems

International Nuclear Information System (INIS)

Diz, A.; Oehrn, Y.

1994-01-01

The content of an ab initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schroedinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions, and momenta. This approach does not impose the Born-Oppenheimer approximation, does not use potential energy surfaces, and takes into account electron-nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion-atom and ion-molecule collisions

Manifest and Subtle Cyclic Behavior in Nonequilibrium Steady States

International Nuclear Information System (INIS)

Zia, R K P; Weiss, Jeffrey B; Mandal, Dibyendu; Fox-Kemper, Baylor

2016-01-01

Many interesting phenomena in nature are described by stochastic processes with irreversible dynamics. To model these phenomena, we focus on a master equation or a Fokker-Planck equation with rates which violate detailed balance. When the system settles in a stationary state, it will be a nonequilibrium steady state (NESS), with time independent probability distribution as well as persistent probability current loops. The observable consequences of the latter are explored. In particular, cyclic behavior of some form must be present: some are prominent and manifest, while others are more obscure and subtle. We present a theoretical framework to analyze such properties, introducing the notion of “probability angular momentum” and its distribution. Using several examples, we illustrate the manifest and subtle categories and how best to distinguish between them. These techniques can be applied to reveal the NESS nature of a wide range of systems in a large variety of areas. We illustrate with one application: variability of ocean heat content in our climate system. (paper)

Steady-State and Transient Analysis for Design Validation of SMART-ITL Secondary System

Energy Technology Data Exchange (ETDEWEB)

Yun, Eunkoo; Bae, Hwang; Ryu, Sung Uk; Jeon, Byong-Guk; Yang, Jin-Hwa; Yi, Sung-Jae; Park, Hyun-Sik [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2016-10-15

SMART can prevent large-break loss of coolant accident (LBLOCA) inherently. SMART-ITL is an experimental simulation facility designed to perform integral effect tests for the SMART plant. In terms of the secondary system of SMART-ITL, the design has been simplified from that of reference plant by replacing several components, such as expansion device and condenser, with an appropriate device to be functional as the alternatives. In this paper, in order to understand the operational characteristics as well as design concept, the secondary system of SMRAT-ITL is analyzed in steady-state and transient aspects, and the results are compared with relevant experimental results. This study focuses on the understanding of thermal-hydraulic behavior of SMART-ITL secondary system, which is simplified from that of reference plant. To identify the behaviors of the secondary system, the steady-state and transient analysis were conducted based on experimental results. In steady-state analysis, the results clearly showed that the system pressure is related to the temperature of condensation tank which varies depending on mixture enthalpy. In transient analysis, the dynamic behavior during heat-up process has been investigated. The results reveal that we can reasonably assume the fluid filled in TK-CD-01 be in a saturated condition. The results showed that the design of SMART-ITL secondary system is appropriate, and the system is being properly operated to match the design intent.

Physical design of MW-class steady-state spherical tokamak, QUEST

International Nuclear Information System (INIS)

Hanada, K.; Sato, K.N.; Zushi, H.; Nakamura, K.; Sakamoto, M.; Idei, H.; Hasegawa, M.; Kawasaki, S.; Nakashima, H.; Higashijima, A.; Higashizono, Y.; Yoshida, N.; Takase, Y.; Ejiri, A.; Ogawa, Y.; Ono, Y.; Yoshida, Z.; Mitarai, O.; Maekawa, T.; Kishimoto, Y.; Ishiguro, M.; Yoshinaga, T.; Igami, H.; Hirooka, Y.; Komori, A.; Motojima, O.; Sudo, S.; Yamada, H.; Ando, A.; Asakura, Nobuyuki; Matsukawa, Makoto; Ishida, A.; Ohno, N.; Peng, M.

2008-10-01

QUEST (R=0.68 m, a=0.4 m) focuses on the steady state operation of the spherical tokamak (ST) by controlled PWI and electron Bernstain wave (EBW) current drive (CD). The QUEST project will be developed along two phases, phase I: steady state operation with plasma current, I p =20-30 kA on open divertor configuration and phase II: steady state operation with I p = 100 kA and β of 10% in short pulse on closed divertor configuration. Feasibility of the missions on QUEST was investigated and the suitable machine size of QUEST was decided based on the physical view of plasma parameters. Electron Bernstein wave (EBW) current drive are planned to establish the maintenance of plasma current in steady state. Mode conversion efficiency to EBW was calculated and the conversion of 95% will be expected. A new type antenna for QUEST has been fabricated to excite EBW effectively. The situation of heat and particle handling is challenging, and W and high temperature wall is adopted. The start-up scenario of plasma current was investigated based on the driven current by energetic electron and the most favorable magnetic configuration for start-up is proposed. (author)

Basin stability measure of different steady states in coupled oscillators

Science.gov (United States)

Rakshit, Sarbendu; Bera, Bidesh K.; Majhi, Soumen; Hens, Chittaranjan; Ghosh, Dibakar

2017-04-01

In this report, we investigate the stabilization of saddle fixed points in coupled oscillators where individual oscillators exhibit the saddle fixed points. The coupled oscillators may have two structurally different types of suppressed states, namely amplitude death and oscillation death. The stabilization of saddle equilibrium point refers to the amplitude death state where oscillations are ceased and all the oscillators converge to the single stable steady state via inverse pitchfork bifurcation. Due to multistability features of oscillation death states, linear stability theory fails to analyze the stability of such states analytically, so we quantify all the states by basin stability measurement which is an universal nonlocal nonlinear concept and it interplays with the volume of basins of attractions. We also observe multi-clustered oscillation death states in a random network and measure them using basin stability framework. To explore such phenomena we choose a network of coupled Duffing-Holmes and Lorenz oscillators which are interacting through mean-field coupling. We investigate how basin stability for different steady states depends on mean-field density and coupling strength. We also analytically derive stability conditions for different steady states and confirm by rigorous bifurcation analysis.

Maximum Entropy Production Is Not a Steady State Attractor for 2D Fluid Convection

Directory of Open Access Journals (Sweden)

Stuart Bartlett

2016-12-01

Full Text Available Multiple authors have claimed that the natural convection of a fluid is a process that exhibits maximum entropy production (MEP. However, almost all such investigations were limited to fixed temperature boundary conditions (BCs. It was found that under those conditions, the system tends to maximize its heat flux, and hence it was concluded that the MEP state is a dynamical attractor. However, since entropy production varies with heat flux and difference of inverse temperature, it is essential that any complete investigation of entropy production allows for variations in heat flux and temperature difference. Only then can we legitimately assess whether the MEP state is the most attractive. Our previous work made use of negative feedback BCs to explore this possibility. We found that the steady state of the system was far from the MEP state. For any system, entropy production can only be maximized subject to a finite set of physical and material constraints. In the case of our previous work, it was possible that the adopted set of fluid parameters were constraining the system in such a way that it was entirely prevented from reaching the MEP state. Hence, in the present work, we used a different set of boundary parameters, such that the steady states of the system were in the local vicinity of the MEP state. If MEP was indeed an attractor, relaxing those constraints of our previous work should have caused a discrete perturbation to the surface of steady state heat flux values near the value corresponding to MEP. We found no such perturbation, and hence no discernible attraction to the MEP state. Furthermore, systems with fixed flux BCs actually minimize their entropy production (relative to the alternative stable state, that of pure diffusive heat transport. This leads us to conclude that the principle of MEP is not an accurate indicator of which stable steady state a convective system will adopt. However, for all BCs considered, the quotient of

Dark Entangled Steady States of Interacting Rydberg Atoms

DEFF Research Database (Denmark)

Dasari, Durga; Mølmer, Klaus

2013-01-01

their short-lived excited states lead to rapid, dissipative formation of an entangled steady state. We show that for a wide range of physical parameters, this entangled state is formed on a time scale given by the strengths of coherent Raman and Rabi fields applied to the atoms, while it is only weakly...

Reliability importance analysis of Markovian systems at steady state using perturbation analysis

Energy Technology Data Exchange (ETDEWEB)

Phuc Do Van [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France); Barros, Anne [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France)], E-mail: anne.barros@utt.fr; Berenguer, Christophe [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France)

2008-11-15

Sensitivity analysis has been primarily defined for static systems, i.e. systems described by combinatorial reliability models (fault or event trees). Several structural and probabilistic measures have been proposed to assess the components importance. For dynamic systems including inter-component and functional dependencies (cold spare, shared load, shared resources, etc.), and described by Markov models or, more generally, by discrete events dynamic systems models, the problem of sensitivity analysis remains widely open. In this paper, the perturbation method is used to estimate an importance factor, called multi-directional sensitivity measure, in the framework of Markovian systems. Some numerical examples are introduced to show why this method offers a promising tool for steady-state sensitivity analysis of Markov processes in reliability studies.

Reliability importance analysis of Markovian systems at steady state using perturbation analysis

International Nuclear Information System (INIS)

Phuc Do Van; Barros, Anne; Berenguer, Christophe

2008-01-01

Sensitivity analysis has been primarily defined for static systems, i.e. systems described by combinatorial reliability models (fault or event trees). Several structural and probabilistic measures have been proposed to assess the components importance. For dynamic systems including inter-component and functional dependencies (cold spare, shared load, shared resources, etc.), and described by Markov models or, more generally, by discrete events dynamic systems models, the problem of sensitivity analysis remains widely open. In this paper, the perturbation method is used to estimate an importance factor, called multi-directional sensitivity measure, in the framework of Markovian systems. Some numerical examples are introduced to show why this method offers a promising tool for steady-state sensitivity analysis of Markov processes in reliability studies

Molecular dynamics study on glass and molten state of AgI-AgPO3

Science.gov (United States)

Matsunaga, Shigeki

2017-08-01

Molecular dynamics (MD) simulation on molten and glass state of AgI-AgPO3 have been performed to investigate the structural features and transport properties. In MD, the screened Born-Mayer type potentials including the effect of polarizability of ions have been used. The structure, conductivity, shear viscosity, and Voronoi polyhedron are discussed in relation with the temperature change.

A design of steady state fusion burner

International Nuclear Information System (INIS)

Hasegawa, Akira; Hatori, Tadatsugu; Itoh, Kimitaka; Ikuta, Takashi; Kodama, Yuji.

1975-01-01

We present a brief design of a steady state fusion burner in which a continuous burning of nuclear fuel may be achieved with output power of a gigawatt. The laser fusion is proposed to ignite the fuel. (auth.)

Solid-state NMR, electrophysiology and molecular dynamics characterization of human VDAC2

International Nuclear Information System (INIS)

Gattin, Zrinka; Schneider, Robert; Laukat, Yvonne; Giller, Karin; Maier, Elke; Zweckstetter, Markus; Griesinger, Christian; Benz, Roland; Becker, Stefan; Lange, Adam

2015-01-01

The voltage-dependent anion channel (VDAC) is the most abundant protein of the outer mitochondrial membrane and constitutes the major pathway for the transport of ADP, ATP, and other metabolites. In this multidisciplinary study we combined solid-state NMR, electrophysiology, and molecular dynamics simulations, to study the structure of the human VDAC isoform 2 in a lipid bilayer environment. We find that the structure of hVDAC2 is similar to the structure of hVDAC1, in line with recent investigations on zfVDAC2. However, hVDAC2 appears to exhibit an increased conformational heterogeneity compared to hVDAC1 which is reflected in broader solid-state NMR spectra and less defined electrophysiological profiles

Solid-state NMR, electrophysiology and molecular dynamics characterization of human VDAC2

Energy Technology Data Exchange (ETDEWEB)

Gattin, Zrinka; Schneider, Robert; Laukat, Yvonne; Giller, Karin [Max Planck Institute for Biophysical Chemistry (Germany); Maier, Elke [Theodor-Boveri-Institut (Biozentrum) der Universität Würzburg, Lehrstuhl für Biotechnologie (Germany); Zweckstetter, Markus; Griesinger, Christian [Max Planck Institute for Biophysical Chemistry (Germany); Benz, Roland [Theodor-Boveri-Institut (Biozentrum) der Universität Würzburg, Lehrstuhl für Biotechnologie (Germany); Becker, Stefan; Lange, Adam, E-mail: alange@fmp-berlin.de [Max Planck Institute for Biophysical Chemistry (Germany)

2015-04-15

The voltage-dependent anion channel (VDAC) is the most abundant protein of the outer mitochondrial membrane and constitutes the major pathway for the transport of ADP, ATP, and other metabolites. In this multidisciplinary study we combined solid-state NMR, electrophysiology, and molecular dynamics simulations, to study the structure of the human VDAC isoform 2 in a lipid bilayer environment. We find that the structure of hVDAC2 is similar to the structure of hVDAC1, in line with recent investigations on zfVDAC2. However, hVDAC2 appears to exhibit an increased conformational heterogeneity compared to hVDAC1 which is reflected in broader solid-state NMR spectra and less defined electrophysiological profiles.

Nonadiabatic electron wavepacket dynamics behind molecular autoionization

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2018-01-01

A theoretical method for real-time dynamics of nonadiabatic reorganization of electronic configurations in molecules is developed, with dual aim that the intramolecular electron dynamics can be probed by means of direct and/or indirect photoionizations and that the physical origins behind photoionization signals attained in the time domain can be identified in terms of the language of time-dependent quantum chemistry. In doing so, we first formulate and implement a new computational scheme for nonadiabatic electron dynamics associated with molecular ionization, which well fits in the general theory of nonadiabatic electron dynamics. In this method, the total nonadiabatic electron wavepackets are propagated in time directly with complex natural orbitals without referring to Hartree-Fock molecular orbitals, and the amount of electron flux from a molecular region leading to ionization is evaluated in terms of the relevant complex natural orbitals. In the second half of this paper, we apply the method to electron dynamics in the elementary processes consisting of the Auger decay to demonstrate the methodological significance. An illustrative example is taken from an Auger decay starting from the 2a1 orbital hole-state of H2O+. The roles of nuclear momentum (kinetic) couplings in electronic-state mixing during the decay process are analyzed in terms of complex natural orbitals, which are schematically represented in the conventional language of molecular symmetry of the Hartree-Fock orbitals.

Quasi-steady state natural convection in a tilted porous layer

Energy Technology Data Exchange (ETDEWEB)

Robillard, L.; Vasseur, P. (Ecole Polytechnique, Montreal, PQ (Canada))

1992-12-01

Natural convection in an inclined porous layer heated or cooled on one side, when its other walls are insulated, has several important engineering applications. These include solar power collection, regenerative heat exchangers, and high performance insulation for buildings and cold storage. Although the problem is basically an unsteady state one, it is known that if the heating (or cooling) process is maintained for a sufficiently long time, a quasi-steady state is approached. Quasi-steady state laminar natural convection in an inclined porous layer is studied analytically and numerically. On the basis of the Darcy-Oberbeck-Boussinesq equations, the problem is solved analytically in the limit of a thin porous layer heated on one side by a heat flux while the other boundaries are maintained adiabatic. For quasi-steady state, the flow and temperature fields overall heat transfer rates are obtained in terms of the controlling parameters and the onset of convection in a bottom heated horizantal system is predicted. It is also demonstrated for the case of a bottom-heated layer that for sufficiently small inclinations, multiple unicellular quasi-steady states exist, some of which are unstable. A numerical study of the same phenomenon, obtained by solving the complete set of governing equations, is conducted. Good agreement is found between the analytical predictions and the numerical simulation. 22 refs., 6 figs.

Dynamics of von Willebrand factor reactivity in sickle cell disease during vaso-occlusive crisis and steady state

NARCIS (Netherlands)

Sins, J. W.R.; Schimmel, Marein; Luken, Brenda M.; Nur, Erfan; Zeerleder, S.; van Tuijn, Charlotte F. J.; Brandjes, Dees P. M.; Kopatz, W. F.; Urbanus, R. T.; Meijers, Joost C. M.; Biemond, B. J.; Fijnvandraat, K.

2017-01-01

Essentials The role of von Willebrand Factor (VWF) in the pathophysiology of sickle cell disease is unclear. We assessed markers of VWF during admission for vaso-occlusive crisis (VOC) and steady state. VWF reactivity was higher during VOC and was associated with inflammation and neutrophil

A gradual update method for simulating the steady-state solution of stiff differential equations in metabolic circuits.

Science.gov (United States)

Shiraishi, Emi; Maeda, Kazuhiro; Kurata, Hiroyuki

2009-02-01

Numerical simulation of differential equation systems plays a major role in the understanding of how metabolic network models generate particular cellular functions. On the other hand, the classical and technical problems for stiff differential equations still remain to be solved, while many elegant algorithms have been presented. To relax the stiffness problem, we propose new practical methods: the gradual update of differential-algebraic equations based on gradual application of the steady-state approximation to stiff differential equations, and the gradual update of the initial values in differential-algebraic equations. These empirical methods show a high efficiency for simulating the steady-state solutions for the stiff differential equations that existing solvers alone cannot solve. They are effective in extending the applicability of dynamic simulation to biochemical network models.

Kinetics from Replica Exchange Molecular Dynamics Simulations.

Science.gov (United States)

Stelzl, Lukas S; Hummer, Gerhard

2017-08-08

Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

On Steady-State Tropical Cyclones

Science.gov (United States)

2014-01-01

Press: London. Marks FD, Black PG, Montgomery MT, Burpee RW. 2008. Structure of the eye and eyewall of Hurricane Hugo (1989). Mon. Weather Rev. 136: 1237... hurricanes ; tropical cyclones; typhoons; steady-state Received 18 April 2013; Revised 25 November 2013; Accepted 29 December 2013; Published online in Wiley...the concept of the ‘mature stage’ of a hurricane vortex. The definition of the ‘mature stage’ is commonly based on the time period in which the maximum

A fermionic molecular dynamics technique to model nuclear matter

International Nuclear Information System (INIS)

Vantournhout, K.; Jachowicz, N.; Ryckebusch, J.

2009-01-01

Full text: At sub-nuclear densities of about 10 14 g/cm 3 , nuclear matter arranges itself in a variety of complex shapes. This can be the case in the crust of neutron stars and in core-collapse supernovae. These slab like and rod like structures, designated as nuclear pasta, have been modelled with classical molecular dynamics techniques. We present a technique, based on fermionic molecular dynamics, to model nuclear matter at sub-nuclear densities in a semi classical framework. The dynamical evolution of an antisymmetric ground state is described making the assumption of periodic boundary conditions. Adding the concepts of antisymmetry, spin and probability distributions to classical molecular dynamics, brings the dynamical description of nuclear matter to a quantum mechanical level. Applications of this model vary from investigation of macroscopic observables and the equation of state to the study of fundamental interactions on the microscopic structure of the matter. (author)

40 CFR Appendix II to Part 1039 - Steady-State Duty Cycles

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 32 2010-07-01 2010-07-01 false Steady-State Duty Cycles II Appendix... Appendix II to Part 1039—Steady-State Duty Cycles (a) The following duty cycles apply for constant-speed engines: (1) The following duty cycle applies for discrete-mode testing: D2 mode number Engine speed...

Analysis of steady state creep of southeastern New Mexico bedded salt

International Nuclear Information System (INIS)

Herrmann, W.; Wawersik, W.R.; Lauson, H.S.

1980-03-01

Steady state creep rates have been obtained from a large suite of existing experimental creep data relating to bedded rock salt from the Salado formation of S.E. New Mexico. Experimental conditions covered an intermediate temperature range from 22 0 C to 200 0 C, and shear stresses from 1000 psi (7 MPa) to 6000 psi (31 MPa). An expression, based on a single diffusion controlled dislocation climb mechanism, has been found to fit the observed dependence of steady state creep rate on shear stress and temperature, yielding an activation energy of 12 kcal/mole (50 kJ/mole) and a stress exponent of 4.9. Multiple regression analysis revealed a dependence on stratigraphy, but no statistically significant dependence on pressure of specimen size. No consistent dilatancy or compaction associated with steady state creep was found, although some individual specimens dilated or compacted during creep. The steady state creep data were found to agree very well with creep data for both bedded and dome salt from a variety of other locations

First-principles molecular dynamics for metals

International Nuclear Information System (INIS)

Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

1989-01-01

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

Steady-state heat transfer in an inverted U-tube steam generator

International Nuclear Information System (INIS)

Boucher, T.J.

1986-01-01

Experimental results are presented involving U-tube steam generator tube bundle local heat transfer and fluid conditions during steady-state, full-power operations performed at high temperatures and pressures with conditions typical of a pressurized water reactor (15.0 MPa primary pressure, 600 K hot-leg fluid temperatures, 6.2 MPa secondary pressure). The MOD-2C facility represents the state-of-the-art in measurement of tube local heat transfer data and average tube bundle secondary fluid density at several elevations, which allows an estimate of the axial heat transfer and void distributions during steady-state and transient operations. The method of heat transfer data reduction is presented and the heat flux, secondary convective heat transfer coefficient, and void fraction distributions are quantified for steady-state, full-power operations

Computational fluid dynamic model for thermohydraulic calculation for the steady-state of the real scale HTR-1

Energy Technology Data Exchange (ETDEWEB)

Gamez, Abel; Rojas, Leorlen; Rosales, Jesus; Castro, Landy Y.; Gonzalez, Daniel; Garcia, Carlos, E-mail: agamezgmf@gmail.com, E-mail: leored1984@gmail.com, E-mail: jrosales@instec.cu, E-mail: lcastro@instec.cu, E-mail: danielgonro@gmail.com, E-mail: cgr@instec.cu [Instituto Superior de Tecnologias y Ciencias Aplicadas (InSTEC), La Habana (Cuba); Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Oliveira, Carlos B. de, E-mail: cabol@ufpe.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Dominguez, Dany S., E-mail: dsdominguez@gmail.com [Universidade Estadual de Santa Cruz (UESC), Ilheus, BA (Brazil)

2015-07-01

The high temperature gas cooled reactor (HTGR) is one of candidates of next generation of nuclear reactor according to IAEA report 2013. Evaluation of thermohydraulic performance and an experimental comparison results were proposed to the international research community. In this article, the tree dimensional CFD thermohydraulic modelation of steady state of HTR-10 modular reactor, using ANSYS CFX v14.0, has been done. Code-to-code and Code-to-experiment benchmark analyses, related to the testing program of the HTR-10 plant including steady state temperature distribution with the reactor at full power, were developed. The 3D real scale representation of reflector zone and fluid path flow inner and outer reflector blocks and cold helium cavity were carried out. The porous medium model was used to simulate the core zone in the reactor. The power distribution of the initial core published by IAEA-TECDOC-1694 obtained by Chief Scientific Investigators (CSIs) from China was used as heat sources in the core zone. (author)

40 CFR Appendix II to Part 1042 - Steady-State Duty Cycles

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 32 2010-07-01 2010-07-01 false Steady-State Duty Cycles II Appendix..., App. II Appendix II to Part 1042—Steady-State Duty Cycles (a) The following duty cycles apply as specified in § 1042.505(b)(1): (1) The following duty cycle applies for discrete-mode testing: E3 mode No...

Effect of shear rate on aggregate size and structure in the process of aggregation and at steady state

Czech Academy of Sciences Publication Activity Database

Bubáková, Petra; Pivokonský, Martin; Filip, Petr

2013-01-01

Roč. 235, February (2013), s. 540-549 ISSN 0032-5910 R&D Projects: GA ČR GAP105/11/0247 Institutional support: RVO:67985874 Keywords : aggregation * aggregate size * fractal dimension * shear rate * steady state * time evolution Subject RIV: BK - Fluid Dynamics Impact factor: 2.269, year: 2013

The Connected Steady State Model and the Interdependence of the CSF Proteome and CSF Flow Characteristics.

Science.gov (United States)

Metzger, Fabian; Mischek, Daniel; Stoffers, Frédéric

2017-01-01

Here we show that the hydrodynamic radii-dependent entry of blood proteins into cerebrospinal fluid (CSF) can best be modeled with a diffusional system of consecutive interdependent steady states between barrier-restricted molecular flux and bulk flow of CSF. The connected steady state model fits precisely to experimental results and provides the theoretical backbone to calculate the in-vivo hydrodynamic radii of blood-derived proteins as well as individual barrier characteristics. As the experimental reference set we used a previously published large-scale patient cohort of CSF to serum quotient ratios of immunoglobulins in relation to the respective albumin quotients. We related the inter-individual variances of these quotient relationships to the individual CSF flow time and barrier characteristics. We claim that this new concept allows the diagnosis of inflammatory processes with Reibergrams derived from population-based thresholds to be shifted to individualized judgment, thereby improving diagnostic sensitivity. We further use the source-dependent gradient patterns of proteins in CSF as intrinsic tracers for CSF flow characteristics. We assume that the rostrocaudal gradient of blood-derived proteins is a consequence of CSF bulk flow, whereas the slope of the gradient is a consequence of the unidirectional bulk flow and bidirectional pulsatile flow of CSF. Unlike blood-derived proteins, the influence of CSF flow characteristics on brain-derived proteins in CSF has been insufficiently discussed to date. By critically reviewing existing experimental data and by reassessing their conformity to CSF flow assumptions we conclude that the biomarker potential of brain-derived proteins in CSF can be improved by considering individual subproteomic dynamics of the CSF system.

Multiscale equation-free algorithms for molecular dynamics

Science.gov (United States)

Abi Mansour, Andrew

Molecular dynamics is a physics-based computational tool that has been widely employed to study the dynamics and structure of macromolecules and their assemblies at the atomic scale. However, the efficiency of molecular dynamics simulation is limited because of the broad spectrum of timescales involved. To overcome this limitation, an equation-free algorithm is presented for simulating these systems using a multiscale model cast in terms of atomistic and coarse-grained variables. Both variables are evolved in time in such a way that the cross-talk between short and long scales is preserved. In this way, the coarse-grained variables guide the evolution of the atom-resolved states, while the latter provide the Newtonian physics for the former. While the atomistic variables are evolved using short molecular dynamics runs, time advancement at the coarse-grained level is achieved with a scheme that uses information from past and future states of the system while accounting for both the stochastic and deterministic features of the coarse-grained dynamics. To complete the multiscale cycle, an atom-resolved state consistent with the updated coarse-grained variables is recovered using algorithms from mathematical optimization. This multiscale paradigm is extended to nanofluidics using concepts from hydrodynamics, and it is demonstrated for macromolecular and nanofluidic systems. A toolkit is developed for prototyping these algorithms, which are then implemented within the GROMACS simulation package and released as an open source multiscale simulator.

On the relationship of steady states of continuous and discrete models arising from biology.

Science.gov (United States)

Veliz-Cuba, Alan; Arthur, Joseph; Hochstetler, Laura; Klomps, Victoria; Korpi, Erikka

2012-12-01

For many biological systems that have been modeled using continuous and discrete models, it has been shown that such models have similar dynamical properties. In this paper, we prove that this happens in more general cases. We show that under some conditions there is a bijection between the steady states of continuous and discrete models arising from biological systems. Our results also provide a novel method to analyze certain classes of nonlinear models using discrete mathematics.

Emergence of advance waves in a steady-state universe

Energy Technology Data Exchange (ETDEWEB)

Hobart, R.H.

1979-10-01

In standard Wheeler-Feynman electrodynamics advanced waves from any source are absolutely canceled by the advanced waves from the absorber responding to that source. The present work shows this cancellation fails over cosmic distances in a steady-state universe. A test of the view proposed earlier, in a paper which assumed failure of cancellation ad hoc, that zero-point fluctuations of the electromagnetic field are such emergent advanced waves, is posed. The view entails anomalous slowing of spontaneous transition rates at longer emission wavelengths; available data go against this, furnishing additional argument against the suspect assumption that the universe is steady-state.

Emergence of advance waves in a steady-state universe

International Nuclear Information System (INIS)

Hobart, R.H.

1979-01-01

In standard Wheeler-Feynman electrodynamics advanced waves from any source are absolutely canceled by the advanced waves from the absorber responding to that source. The present work shows this cancellation fails over cosmic distances in a steady-state universe. A test of the view proposed earlier, in a paper which assumed failure of cancellation ad hoc, that zero-point fluctuations of the electromagnetic field are such emergent advanced waves, is posed. The view entails anomalous slowing of spontaneous transition rates at longer emission wavelengths; available data go against this, furnishing additional argument against the suspect assumption that the universe is steady-state

Mechanism for multiplicity of steady states with distinct cell concentration in continuous culture of mammalian cells.

Science.gov (United States)

Yongky, Andrew; Lee, Jongchan; Le, Tung; Mulukutla, Bhanu Chandra; Daoutidis, Prodromos; Hu, Wei-Shou

2015-07-01

Continuous culture for the production of biopharmaceutical proteins offers the possibility of steady state operations and thus more consistent product quality and increased productivity. Under some conditions, multiplicity of steady states has been observed in continuous cultures of mammalian cells, wherein with the same dilution rate and feed nutrient composition, steady states with very different cell and product concentrations may be reached. At those different steady states, cells may exhibit a high glycolysis flux with high lactate production and low cell concentration, or a low glycolysis flux with low lactate and high cell concentration. These different steady states, with different cell concentration, also have different productivity. Developing a mechanistic understanding of the occurrence of steady state multiplicity and devising a strategy to steer the culture toward the desired steady state is critical. We establish a multi-scale kinetic model that integrates a mechanistic intracellular metabolic model and cell growth model in a continuous bioreactor. We show that steady state multiplicity exists in a range of dilution rate in continuous culture as a result of the bistable behavior in glycolysis. The insights from the model were used to devise strategies to guide the culture to the desired steady state in the multiple steady state region. The model provides a guideline principle in the design of continuous culture processes of mammalian cells. © 2015 Wiley Periodicals, Inc.

Excitation dynamics and relaxation in a molecular heterodimer

International Nuclear Information System (INIS)

Balevičius, V.; Gelzinis, A.; Abramavicius, D.; Mančal, T.; Valkunas, L.

2012-01-01

Highlights: ► Dynamics of excitation within a heterogenous molecular dimer. ► Excited states can be swapped due to different reorganization energies of monomers. ► Conventional excitonic basis becomes renormalized due to interaction with the bath. ► Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the molecular excitation energy gap, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States

Science.gov (United States)

De Nardis, Jacopo; Panfil, Miłosz

2018-05-01

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Quasi-steady state aerodynamics of the cheetah tail

Directory of Open Access Journals (Sweden)

Amir Patel

2016-08-01

Full Text Available During high-speed pursuit of prey, the cheetah (Acinonyx jubatus has been observed to swing its tail while manoeuvring (e.g. turning or braking but the effect of these complex motions is not well understood. This study demonstrates the potential of the cheetah's long, furry tail to impart torques and forces on the body as a result of aerodynamic effects, in addition to the well-known inertial effects. The first-order aerodynamic forces on the tail are quantified through wind tunnel testing and it is observed that the fur nearly doubles the effective frontal area of the tail without much mass penalty. Simple dynamic models provide insight into manoeuvrability via simulation of pitch, roll and yaw tail motion primitives. The inertial and quasi-steady state aerodynamic effects of tail actuation are quantified and compared by calculating the angular impulse imparted onto the cheetah's body and its shown aerodynamic effects contribute to the tail's angular impulse, especially at the highest forward velocities.

Dynamical photo-induced electronic properties of molecular junctions

Science.gov (United States)

Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.

2018-03-01

Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.

Current-driven dynamics in molecular-scale devices

International Nuclear Information System (INIS)

Seideman, Tamar

2003-01-01

We review recent theoretical work on current-triggered processes in molecular-scale devices - a field at the interface between solid state physics and chemical dynamics with potential applications in diverse areas, including artificial molecular machines, unimolecular transport, surface nanochemistry and nanolithography. The qualitative physics underlying current-triggered dynamics is first discussed and placed in context with several well-studied phenomena with which it shares aspects. A theory for modelling these dynamics is next formulated within a time-dependent scattering approach. Our end result provides useful insight into the system properties that determine the reaction outcome as well as a computationally convenient framework for numerical realization. The theory is applied to study single-molecule surface reactions induced by a scanning tunnelling microscope and current-triggered dynamics in single-molecule transistors. We close with a discussion of several potential applications of current-induced dynamics in molecular devices and several opportunities for future research. (topical review)

Steady-state Operational Characteristics of Ghana Research ...

African Journals Online (AJOL)

Steady state operational characteristics of the 30 kW tank-in-pool type reactor named Ghana Research Reactor-1 were investigated after a successful on-site zero power critical experiments. The steadystate operational character-istics determined were the thermal neutron fluxes, maximum period of operation at nominal ...

Heating and current drive requirements towards steady state operation in ITER

Energy Technology Data Exchange (ETDEWEB)

Poli, F. M.; Kessel, C. E.; Gorelenkova, M. [Princeton Plasma Physics Laboratory, Princeton, NJ 08543 (United States); Bonoli, P. T. [MIT Plasma Science and Fusion Center, Cambridge, MA 02139 (United States); Batchelor, D. B. [Oak Ridge National Laboratory, Oak Ridge, TN 37831-6169 (United States); Harvey, B.; Petrov, Y. [CompX, Box 2672, Del Mar, CA 92014 (United States)

2014-02-12

Steady state scenarios envisaged for ITER aim at optimizing the bootstrap current, while maintaining sufficient confinement and stability to provide the necessary fusion yield. Non-inductive scenarios will need to operate with Internal Transport Barriers (ITBs) in order to reach adequate fusion gain at typical currents of 9 MA. However, the large pressure gradients associated with ITBs in regions of weak or negative magnetic shear can be conducive to ideal MHD instabilities, reducing the no-wall limit. The E × B flow shear from toroidal plasma rotation is expected to be low in ITER, with a major role in the ITB dynamics being played by magnetic geometry. Combinations of H/CD sources that maintain weakly reversed magnetic shear profiles throughout the discharge are the focus of this work. Time-dependent transport simulations indicate that, with a trade-off of the EC equatorial and upper launcher, the formation and sustainment of quasi-steady state ITBs could be demonstrated in ITER with the baseline heating configuration. However, with proper constraints from peeling-ballooning theory on the pedestal width and height, the fusion gain and the maximum non-inductive current are below the ITER target. Upgrades of the heating and current drive system in ITER, like the use of Lower Hybrid current drive, could overcome these limitations, sustaining higher non-inductive current and confinement, more expanded ITBs which are ideal MHD stable.

Heating and current drive requirements towards steady state operation in ITER

Science.gov (United States)

Poli, F. M.; Bonoli, P. T.; Kessel, C. E.; Batchelor, D. B.; Gorelenkova, M.; Harvey, B.; Petrov, Y.

2014-02-01

Steady state scenarios envisaged for ITER aim at optimizing the bootstrap current, while maintaining sufficient confinement and stability to provide the necessary fusion yield. Non-inductive scenarios will need to operate with Internal Transport Barriers (ITBs) in order to reach adequate fusion gain at typical currents of 9 MA. However, the large pressure gradients associated with ITBs in regions of weak or negative magnetic shear can be conducive to ideal MHD instabilities, reducing the no-wall limit. The E × B flow shear from toroidal plasma rotation is expected to be low in ITER, with a major role in the ITB dynamics being played by magnetic geometry. Combinations of H/CD sources that maintain weakly reversed magnetic shear profiles throughout the discharge are the focus of this work. Time-dependent transport simulations indicate that, with a trade-off of the EC equatorial and upper launcher, the formation and sustainment of quasi-steady state ITBs could be demonstrated in ITER with the baseline heating configuration. However, with proper constraints from peeling-ballooning theory on the pedestal width and height, the fusion gain and the maximum non-inductive current are below the ITER target. Upgrades of the heating and current drive system in ITER, like the use of Lower Hybrid current drive, could overcome these limitations, sustaining higher non-inductive current and confinement, more expanded ITBs which are ideal MHD stable.

Constructive interference in steady-state/FIESTA-C clinical applications in neuroimaging

International Nuclear Information System (INIS)

Kulkami, Makarand

2011-01-01

Full text: High spatial resolution is one of the major problems in neuroimaging, par ticularly in cranial and spinal nerve imaging. Constructive interference in steady-state/fast imaging employing steady-state acquisition with phase cycling is a robust sequence in imaging the cranial and spinal nerve patholo gies. This pictorial review is a concise article about the applications of this sequence in neuroimaging with clinical examples.

The non-local Fisher–KPP equation: travelling waves and steady states

International Nuclear Information System (INIS)

Berestycki, Henri; Nadin, Grégoire; Perthame, Benoit; Ryzhik, Lenya

2009-01-01

We consider the Fisher–KPP equation with a non-local saturation effect defined through an interaction kernel φ(x) and investigate the possible differences with the standard Fisher–KPP equation. Our first concern is the existence of steady states. We prove that if the Fourier transform φ-circumflex(ξ) is positive or if the length σ of the non-local interaction is short enough, then the only steady states are u ≡ 0 and u ≡ 1. Next, we study existence of the travelling waves. We prove that this equation admits travelling wave solutions that connect u = 0 to an unknown positive steady state u ∞ (x), for all speeds c ≥ c * . The travelling wave connects to the standard state u ∞ (x) ≡ 1 under the aforementioned conditions: φ-circumflex(ξ) > 0 or σ is sufficiently small. However, the wave is not monotonic for σ large

Next generation extended Lagrangian first principles molecular dynamics.

Science.gov (United States)

Niklasson, Anders M N

2017-08-07

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

Current drive efficiency requirements for an attractive steady-state reactor

Energy Technology Data Exchange (ETDEWEB)

Tonon, G

1994-12-31

The expected values of the figure of merit and the electrical efficiency of various non-inductive current drive methods are considered. The main experimental results achieved today with neutral beams and radiofrequency systems are summarized. Taking into account the simplified energy flow diagram of a steady state reactor, the figure of merit and the electrical efficiency values which are necessary in order to envisage an attractive steady-state reactor are determined. These values are compared to the theoretical predictions. (author). 16 refs., 11 figs., 2 tabs.

Current drive efficiency requirements for an attractive steady-state reactor

International Nuclear Information System (INIS)

Tonon, G.

1994-01-01

The expected values of the figure of merit and the electrical efficiency of various non-inductive current drive methods are considered. The main experimental results achieved today with neutral beams and radiofrequency systems are summarized. Taking into account the simplified energy flow diagram of a steady state reactor, the figure of merit and the electrical efficiency values which are necessary in order to envisage an attractive steady-state reactor are determined. These values are compared to the theoretical predictions. (author). 16 refs., 11 figs., 2 tabs

Pattern recognition in molecular dynamics. [FORTRAN

Energy Technology Data Exchange (ETDEWEB)

Zurek, W H; Schieve, W C [Texas Univ., Austin (USA)

1977-07-01

An algorithm for the recognition of the formation of bound molecular states in the computer simulation of a dilute gas is presented. Applications to various related problems in physics and chemistry are pointed out. Data structure and decision processes are described. Performance of the FORTRAN program based on the algorithm in cooperation with the molecular dynamics program is described and the results are presented.

First principles molecular dynamics without self-consistent field optimization

International Nuclear Information System (INIS)

Souvatzis, Petros; Niklasson, Anders M. N.

2014-01-01

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

Burn cycle requirements comparison of pulsed and steady-state tokamak reactors

International Nuclear Information System (INIS)

Brooks, J.N.; Ehst, D.A.

1983-12-01

Burn cycle parameters and energy transfer system requirements were analyzed for an 8-m commercial tokamak reactor using four types of cycles: conventional, hybrid, internal transformer, and steady state. Not surprisingly, steady state is the best burn mode if it can be achieved. The hybrid cycle is a promising alternative to the conventional. In contrast, the internal transformer cycle does not appear attractive for the size tokamak in question

The peptide-receptive transition state of MHC-1 molecules: Insight from structure and molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Robinson H.; Mage, M.; Dolan, M.; Wang, R.; Boyd, L.; Revilleza, M.; Natarajan, K.; Myers, N.; Hansen, T.; Margulies, D.

2012-05-01

MHC class I (MHC-I) proteins of the adaptive immune system require antigenic peptides for maintenance of mature conformation and immune function via specific recognition by MHC-I-restricted CD8(+) T lymphocytes. New MHC-I molecules in the endoplasmic reticulum are held by chaperones in a peptide-receptive (PR) transition state pending release by tightly binding peptides. In this study, we show, by crystallographic, docking, and molecular dynamics methods, dramatic movement of a hinged unit containing a conserved 3(10) helix that flips from an exposed 'open' position in the PR transition state to a 'closed' position with buried hydrophobic side chains in the peptide-loaded mature molecule. Crystallography of hinged unit residues 46-53 of murine H-2L(d) MHC-I H chain, complexed with mAb 64-3-7, demonstrates solvent exposure of these residues in the PR conformation. Docking and molecular dynamics predict how this segment moves to help form the A and B pockets crucial for the tight peptide binding needed for stability of the mature peptide-loaded conformation, chaperone dissociation, and Ag presentation.

40 CFR 1033.515 - Discrete-mode steady-state emission tests of locomotives and locomotive engines.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 32 2010-07-01 2010-07-01 false Discrete-mode steady-state emission... Procedures § 1033.515 Discrete-mode steady-state emission tests of locomotives and locomotive engines. This... a warm-up followed by a sequence of nominally steady-state discrete test modes, as described in...

Seasonal variations in ectotherm growth rates: Quantifying growth as an intermittent non steady state compensatory process

Science.gov (United States)

Guarini, J.-M.; Chauvaud, Laurent; Cloern, J.E.; Clavier, J.; Coston-Guarini, J.; Patry, Y.

2011-01-01

Generally, growth rates of living organisms are considered to be at steady state, varying only under environmental forcing factors. For example, these rates may be described as a function of light for plants or organic food resources for animals and these could be regulated (or not) by temperature or other conditions. But, what are the consequences for an individual's growth (and also for the population growth) if growth rate variations are themselves dynamic and not steady state? For organisms presenting phases of dormancy or long periods of stress, this is a crucial question. A dynamic perspective for quantifying short-term growth was explored using the daily growth record of the scallop Pecten maximus (L.). This species is a good biological model for ectotherm growth because the shell records growth striae daily. Independently, a generic mathematical function representing the dynamics of mean daily growth rate (MDGR) was implemented to simulate a diverse set of growth patterns. Once the function was calibrated with the striae patterns, the growth rate dynamics appeared as a forced damped oscillation during the growth period having a basic periodicity during two transitory phases (mean duration 43. days) and appearing at both growth start and growth end. This phase is most likely due to the internal dynamics of energy transfer within the organism rather than to external forcing factors. After growth restart, the transitory regime represents successive phases of over-growth and regulation. This pattern corresponds to a typical representation of compensatory growth, which from an evolutionary perspective can be interpreted as an adaptive strategy to coping with a fluctuating environment. ?? 2011 Elsevier B.V.

Molecular dynamics and diffusion a compilation

CERN Document Server

Fisher, David

2013-01-01

The molecular dynamics technique was developed in the 1960s as the outgrowth of attempts to model complicated systems by using either a) direct physical simulation or (following the great success of Monte Carlo methods) by b) using computer techniques. Computer simulation soon won out over clumsy physical simulation, and the ever-increasing speed and sophistication of computers has naturally made molecular dynamics simulation into a more and more successful technique. One of its most popular applications is the study of diffusion, and some experts now even claim that molecular dynamics simulation is, in the case of situations involving well-characterised elements and structures, more accurate than experimental measurement. The present double volume includes a compilation (over 600 items) of predicted solid-state diffusion data, for all of the major materials groups, dating back nearly four decades. The double volume also includes some original papers: "Determination of the Activation Energy for Formation and ...

Influence of longitudinal position on the evolution of steady-state signal in cardiac cine balanced steady-state free precession imaging.

Science.gov (United States)

Spear, Tyler J; Stromp, Tori A; Leung, Steve W; Vandsburger, Moriel H

2017-11-01

Emerging quantitative cardiac magnetic resonance imaging (CMRI) techniques use cine balanced steady-state free precession (bSSFP) to measure myocardial signal intensity and probe underlying physiological parameters. This correlation assumes that steady-state is maintained uniformly throughout the heart in space and time. To determine the effects of longitudinal cardiac motion and initial slice position on signal deviation in cine bSSFP imaging by comparing two-dimensional (2D) and three-dimensional (3D) acquisitions. Nine healthy volunteers completed cardiac MRI on a 1.5-T scanner. Short axis images were taken at six slice locations using both 2D and 3D cine bSSFP. 3D acquisitions spanned two slices above and below selected slice locations. Changes in myocardial signal intensity were measured across the cardiac cycle and compared to longitudinal shortening. For 2D cine bSSFP, 46% ± 9% of all frames and 84% ± 13% of end-diastolic frames remained within 10% of initial signal intensity. For 3D cine bSSFP the proportions increased to 87% ± 8% and 97% ± 5%. There was no correlation between longitudinal shortening and peak changes in myocardial signal. The initial slice position significantly impacted peak changes in signal intensity for 2D sequences ( P  cine bSSFP that is only restored at the center of a 3D excitation volume. During diastole, a transient steady-state is established similar to that achieved with 3D cine bSSFP regardless of slice location.

Progress and prospect of true steady state operation with RF

Directory of Open Access Journals (Sweden)

Jacquinot Jean

2017-01-01

Full Text Available Operation of fusion confinement experiments in full steady state is a major challenge for the development towards fusion energy. Critical to achieving this goal is the availability of actively cooled plasma facing components and auxiliary systems withstanding the very harsh plasma environment. Equally challenging are physics issues related to achieving plasma conditions and current drive efficiency required by reactor plasmas. RF heating and current drive systems have been key instruments for obtaining the progress made until today towards steady state. They hold all the records of long pulse plasma operation both in tokamaks and in stellarators. Nevertheless much progress remains to be made in particular for integrating all the requirements necessary for maintaining in steady state the density and plasma pressure conditions of a reactor. This is an important stated aim of ITER and of devices equipped with superconducting magnets. After considering the present state of the art, this review will address the key issues which remain to be solved both in physics and technology for reaching this goal. They constitute very active subjects of research which will require much dedicated experimentation in the new generation of superconducting devices which are now in operation or becoming close to it.

Steady-state spheromak

International Nuclear Information System (INIS)

Jarboe, T.R.

1982-01-01

A major effort is being made in the national program to make the operation of axisymmetric, toroidal confinement systems steady state by the application of expensive rf current drive. Described here is a method by which such a confinement system, the spheromak, can be refluxed indefinitely through the application of dc power. As a step towards dc sustainment we have operated the present CTX source in the slow source mode with a longer power application time (approx. 0.1 ms) and successfully generated long-lived spheromaks. If the erosion of the electrodes can be controlled as well as it is with MPD arcs then dc operation should be very clean. If only a small fraction (approx. 10% for an experiment) of the poloidal flux of the spheromak connects to the source then the dc sustainment can be very efficient. The amount of connecting flux that is necessary for sustainment needs to be determined experimentally

STEADY STATE AND PSEUDO-TRANSIENT ELECTRIC POTENTIAL USING THE POISSONBOLTZMANN EQUATION

Directory of Open Access Journals (Sweden)

L. C. dos Santos

2015-03-01

Full Text Available A method for analysis of the electric potential profile in saline solutions was developed for systems with one or two infinite flat plates. A modified Poisson-Boltzmann equation, taking into account nonelectrostatic interactions between ions and surfaces, was used. To solve the stated problem in the steady-state approach the finite-difference method was used. For the formulated pseudo-transient problem, we solved the set of ordinary differential equations generated from the algebraic equations of the stationary case. A case study was also carried out in relation to temperature, solution concentration, surface charge and salt-type. The results were validated by the stationary problem solution, which had also been used to verify the ionic specificity for different salts. The pseudo-transient approach allowed a better understanding of the dynamic behavior of the ion-concentration profile and other properties due to the surface charge variation.

The Steady State Calculation for SMART with MIDAS/SMR

International Nuclear Information System (INIS)

Park, Jong Hwa; Kim, Dong Ha; Chung, Young Jong; Park, Sun Hee; Cho, Seong Won

2010-01-01

KAERI is developing a new concept of reactor that all the main components such as the steam generator, the coolant pumps and the pressurizer are located inside the reactor vessel. Before the severe accident sequences are estimated, it is prerequisite that MIDAS code predicts the steady state conditions properly. But MIDAS code does not include the heat transfer model for the helical tube. Therefore, the heat transfer models for the helical tube from TASS/SMR-S were implemented into MIDAS code. To estimate the validity of the implemented heat transfer correlations for the helical tube and the input data, the steady state was recalculated with MIDAS/SMR based on design level 2 and compared with the design values

On the optimization of a steady-state bootstrap-reactor

International Nuclear Information System (INIS)

Polevoy, A.R.; Martynov, A.A.; Medvedev, S.Yu.

1993-01-01

A commercial fusion tokamak-reactor may be economically acceptable only for low recirculating power fraction r 0 ≡ P CD /P α BS ≡I BS /I > 0.9 to sustain the steady-state operation mode for high plasma densities > 1.5 10 20 m -3 , fulfilled the divertor conditions. This paper presents the approximate expressions for the optimal set of reactor parameters for r BS /I∼1, based on the self-consistent plasma simulations by 1.5D ASTRA code. The linear MHD stability analysis for ideal n=1 kink and ballooning modes has been carried out to determine the conditions of stabilization for bootstrap steady state tokamak reactor BSSTR configurations. (author) 10 refs., 1 tab

Steady-state creep of discontinuous fibre composites

International Nuclear Information System (INIS)

Boecker Pedersen, O.

1975-07-01

A review is given of the relevant literature on creep of composites, including a presentation of existing models for the steady-state creep of composites containing aligned discontinuous fibres where creep of the matrix and fibres is assumed to follow a power law. A model is suggested for predicting the composite creep law from a matrix creep law given in a general form, in the case where the fibres do not creep. The composite creep law predicted by this model is compared with those predicted by previous models, when these are extended to comprise a general matrix creep law. Experimentally, pure copper and composites consisting of aligned discontinuous tungsten fibres in a copper matrix were creep tested at a temperature of 500 deg C. The results indicate a relatively low stress sensitivity of the steady-state creep-rate for pure copper and relatively high stress sensitivity for the composites. This may be explained by the creep models based upon a general matrix creep law. A quantitative prediction shows promising agreement with the present experimental results. (author)

Dynamics of interacting qubits coupled to a common bath: Non-Markovian quantum-state-diffusion approach

International Nuclear Information System (INIS)

Zhao Xinyu; Jing Jun; Corn, Brittany; Yu Ting

2011-01-01

Non-Markovian dynamics is studied for two interacting qubits strongly coupled to a dissipative bosonic environment. We derive a non-Markovian quantum-state-diffusion (QSD) equation for the coupled two-qubit system without any approximations, and in particular, without the Markov approximation. As an application and illustration of our derived time-local QSD equation, we investigate the temporal behavior of quantum coherence dynamics. In particular, we find a strongly non-Markovian regime where entanglement generation is significantly modulated by the environmental memory. Additionally, we study residual entanglement in the steady state by analyzing the steady-state solution of the QSD equation. Finally, we discuss an approximate QSD equation.

Steady state statistical correlations predict bistability in reaction motifs.

Science.gov (United States)

Chakravarty, Suchana; Barik, Debashis

2017-03-28

Various cellular decision making processes are regulated by bistable switches that take graded input signals and convert them to binary all-or-none responses. Traditionally, a bistable switch generated by a positive feedback loop is characterized either by a hysteretic signal response curve with two distinct signaling thresholds or by characterizing the bimodality of the response distribution in the bistable region. To identify the intrinsic bistability of a feedback regulated network, here we propose that bistability can be determined by correlating higher order moments and cumulants (≥2) of the joint steady state distributions of two components connected in a positive feedback loop. We performed stochastic simulations of four feedback regulated models with intrinsic bistability and we show that for a bistable switch with variation of the signal dose, the steady state variance vs. covariance adopts a signatory cusp-shaped curve. Further, we find that the (n + 1)th order cross-cumulant vs. nth order cross-cumulant adopts a closed loop structure for at least n = 3. We also propose that our method is capable of identifying systems without intrinsic bistability even though the system may show bimodality in the marginal response distribution. The proposed method can be used to analyze single cell protein data measured at steady state from experiments such as flow cytometry.

Extracting Steady State Components from Synchrophasor Data Using Kalman Filters

Directory of Open Access Journals (Sweden)

Farhan Mahmood

2016-04-01

Full Text Available Data from phasor measurement units (PMUs may be exploited to provide steady state information to the applications which require it. As PMU measurements may contain errors and missing data, the paper presents the application of a Kalman Filter technique for real-time data processing. PMU data captures the power system’s response at different time-scales, which are generated by different types of power system events; the presented Kalman Filter methods have been applied to extract the steady state components of PMU measurements that can be fed to steady state applications. Two KF-based methods have been proposed, i.e., a windowing-based KF method and “the modified KF”. Both methods are capable of reducing noise, compensating for missing data and filtering outliers from input PMU signals. A comparison of proposed methods has been carried out using the PMU data generated from a hardware-in-the-loop (HIL experimental setup. In addition, a performance analysis of the proposed methods is performed using an evaluation metric.

Analysis of physical properties controlling steady-state infiltration rates on tropical savannah soils

International Nuclear Information System (INIS)

Mbagwu, J.S.C.

1993-10-01

A knowledge of physical properties influencing the steady-state infiltration rates (ic) of soils is needed for the hydrologic modelling of the infiltration process. In this study evidence is provided to show that effective porosity (Pe) (i.e. the proportion of macro pore spaces with equivalent radius of > 15 μm) and dry bulk density are the most important soil physical properties controlling the steady-state infiltration rates on a tropical savannah with varying land use histories. At a macro porosity value of ≤ 5.0% the steady-state infiltration rate is zero. Total porosity and the proportion of water-retaining pores explained only a small fraction of the variation in this property. Steady-state infiltration rates can also be estimated from either the saturated hydraulic conductivity (Ks) by the equation, i c = 31.1 + 1.06 (Ks), (R 2 = 0.8104, p ≤ 0.001) or the soil water transmissivity (A) by the equation, i c = 30.0 + 29.9(A), (R 2 = 0.8228, ρ ≤ 0.001). The Philip two-parameter model under predicted steady-state infiltration rates generally. Considering the ease of determination and reliability it is suggested that effective porosity be used to estimate the steady-state infiltration rates of these other soils with similar characteristics. The model is, i c 388.7(Pe) - 10.8(R 2 = 0.7265, p ≤ 0.001) where i c is in (cm/hr) and Pe in (cm 3 /cm 3 ). (author). 20 refs, 3 figs, 4 tabs

Targeted Molecular Dynamics to determine Focal Adhesion Targeting Domain Folding Intermediates

Directory of Open Access Journals (Sweden)

Pallavi Mohanty

2017-10-01

Full Text Available The Focal adhesion kinase (FAT domain of Focal Adhesion Kinase is a four helical bundle known for conformational plasticity. FAT adopts two distinctly different conformations i.e., close (cFAT and arm-exchanged (aeFAT states under native conditions [1]. The slow transition from cFAT to aeFAT is likely to proceed through an open intermediate state that allows YENV motif to attain β-turn conformation and phosphorylation of Y925 by Src kinases [2]. The two end states of FAT are known to interact with Paxillin and are responsible for maintaining steady state in Heart while intermediate conformation interacts with Grb2-SH2 leading to Pathological Cardiac Hypertrophy (PAH [2]. 10ns Targeted Molecular Dynamics (TMD was done between c- and aeFAT in order to explore the conformational transition and to capture pathologically relevant oFAT. Cluster and dynamic cross correlation analysis (DCCA of TMD generated trajectory was done and the selected FAT intermediate was docked with Grb2-SH2 using HADDOCK v2.2 docking followed by molecular dynamics. Conservation analysis of FAT-Grb2 binding site was done using CONSURF [3]. A Pharmacophore FAT-Grb2 complex was generated using SPARKv1.2 and submitted for Virtual screening using BLAZE v4. Drug likeliness and ADMET properties were calculated using MOLINSPIRATION tool. TMD reveals six clusters and DCCA showed positively and negatively correlated region along the transition pathway. Intermediates with competence for Grb2 interaction were docked with Grb2 and best binding complex was further refined. MMPBSA binding energy calculations revealed the best binding pose where the phosphorylated YENV motif of Human FAT interacted with a charged and hydrophobic pocket of Grb2. The conservation analysis showed that the charged pocket was more conserved in comparison with the hydrophobic pocket, hence providing useful insights on binding and specificity determining residues in Grb2. Virtual screening using the pharmacophore

Full transmission modes and steady states in defect gratings,

NARCIS (Netherlands)

van Groesen, Embrecht W.C.; Sopaheluwakan, A.; Andonowati, A.; de Ridder, R.M; Altena, G; Geuzebroek, D.H.; Dekker, R

2003-01-01

For a symmetric grating structure with a defect, we show that a fully transmitted defect mode in the band gap can be obtained as a superposition of two steady states: an amplified and an attenuated defect state. Without scanning the whole band gap by transmission calculations, this simplifies the

Bioaccumulation factors and the steady state assumption for cesium isotopes in aquatic foodwebs near nuclear facilities.

Science.gov (United States)

Rowan, D J

2013-07-01

Steady state approaches, such as transfer coefficients or bioaccumulation factors, are commonly used to model the bioaccumulation of (137)Cs in aquatic foodwebs from routine operations and releases from nuclear generating stations and other nuclear facilities. Routine releases from nuclear generating stations and facilities, however, often consist of pulses as liquid waste is stored, analyzed to ensure regulatory compliance and then released. The effect of repeated pulse releases on the steady state assumption inherent in the bioaccumulation factor approach has not been evaluated. In this study, I examine the steady state assumption for aquatic biota by analyzing data for two cesium isotopes in the same biota, one isotope in steady state (stable (133)Cs) from geologic sources and the other released in pulses ((137)Cs) from reactor operations. I also compare (137)Cs bioaccumulation factors for similar upstream populations from the same system exposed solely to weapon test (137)Cs, and assumed to be in steady state. The steady state assumption appears to be valid for small organisms at lower trophic levels (zooplankton, rainbow smelt and 0+ yellow perch) but not for older and larger fish at higher trophic levels (walleye). Attempts to account for previous exposure and retention through a biokinetics approach had a similar effect on steady state, upstream and non-steady state, downstream populations of walleye, but were ineffective in explaining the more or less constant deviation between fish with steady state exposures and non-steady state exposures of about 2-fold for all age classes of walleye. These results suggest that for large, piscivorous fish, repeated exposure to short duration, pulse releases leads to much higher (137)Cs BAFs than expected from (133)Cs BAFs for the same fish or (137)Cs BAFs for similar populations in the same system not impacted by reactor releases. These results suggest that the steady state approach should be used with caution in any

Photoionization dynamics of excited molecular states

International Nuclear Information System (INIS)

Dehmer, J.L.; O'Halloran, M.A.; Tomkins, F.S.; Dehmer, P.M.; Pratt, S.T.

1987-01-01

Resonance Enhanced Multiphoton Ionization (REMPI) utilizes tunable dye lasers to ionize an atom or molecule by first preparing an excited state by multiphoton absorption and then ionizing that state before it can decay. This process is highly selective with respect to both the initial and resonant intermediate states of the target, and it can be extremely sensitive. In addition, the products of the REMPI process can be detected as needed by analyzing the resulting electrons, ions, fluorescence, or by additional REMPI. This points to a number of opportunities for exploring excited state physics and chemistry at the quantum-state-specific level. Here we will first give a brief overview of the large variety of experimental approaches to excited state phenomena made possible by REMPI. Then we will examine in more detail, recent studies of the three photon resonant, four photon (3 + 1) ionization of H 2 via the C 'PI/sup u/ state. Strong non-Franck-Condon behavior in the photoelectron spectra of this nominally simple Rydberg state has led to the examination of a variety of dynamical mechanisms. Of these, the role of doubly excited autoionizing states now seems decisive. Progress on photoelectron studies of autoionizing states in H 2 , excited in a (2 + 1) REMPI process via the E, F 1 Σ/sub g/ + will also be briefly discussed. 26 refs., 7 figs

Steady states of a diode with counterstreaming electron and positron beams

Energy Technology Data Exchange (ETDEWEB)

Ender, A. Ya.; Kuznetsov, V. I., E-mail: victor.kuznetsov@mail.ioffe.ru; Gruzdev, A. A. [Russian Academy of Sciences, Ioffe Institute (Russian Federation)

2016-10-15

Steady states of a plasma layer with counterstreaming beams of oppositely charged particles moving without collisions in a self-consistent electric field are analyzed. The study is aimed at clarifying the mechanism of generation and reconstruction of pulsar radiation. Such a layer also models the processes occurring in Knudsen plasma diodes with counterstreaming electron and ion beams. The steady-state solutions are exhaustively classified. The existence of several solutions at the same external parameters is established.

Slope-scale dynamic states of rockfalls

Science.gov (United States)

Agliardi, F.; Crosta, G. B.

2009-04-01

Rockfalls are common earth surface phenomena characterised by complex dynamics at the slope scale, depending on local block kinematics and slope geometry. We investigated the nature of this slope-scale dynamics by parametric 3D numerical modelling of rockfalls over synthetic slopes with different inclination, roughness and spatial resolution. Simulations were performed through an original code specifically designed for rockfall modeling, incorporating kinematic and hybrid algorithms with different damping functions available to model local energy loss by impact and pure rolling. Modelling results in terms of average velocity profiles suggest that three dynamic regimes (i.e. decelerating, steady-state and accelerating), previously recognized in the literature through laboratory experiments on granular flows, can set up at the slope scale depending on slope average inclination and roughness. Sharp changes in rock fall kinematics, including motion type and lateral dispersion of trajectories, are associated to the transition among different regimes. Associated threshold conditions, portrayed in "phase diagrams" as slope-roughness critical lines, were analysed depending on block size, impact/rebound angles, velocity and energy, and model spatial resolution. Motion in regime B (i.e. steady state) is governed by a slope-scale "viscous friction" with average velocity linearly related to the sine of slope inclination. This suggest an analogy between rockfall motion in regime B and newtonian flow, whereas in regime C (i.e. accelerating) an analogy with a dilatant flow was observed. Thus, although local behavior of single falling blocks is well described by rigid body dynamics, the slope scale dynamics of rockfalls seem to statistically approach that of granular media. Possible outcomes of these findings include a discussion of the transition from rockfall to granular flow, the evaluation of the reliability of predictive models, and the implementation of criteria for a

Feasibility study for improved steady-state initialization algorithms for the RELAP5 computer code

International Nuclear Information System (INIS)

Paulsen, M.P.; Peterson, C.E.; Katsma, K.R.

1993-04-01

A design for a new steady-state initialization method is presented that represents an improvement over the current method used in RELAP5. Current initialization methods for RELAP5 solve the transient fluidflow balance equations simulating a transient to achieve steady-state conditions. Because the transient solution is used, the initial conditions may change from the desired values requiring the use of controllers and long transient running times to obtain steady-state conditions for system problems. The new initialization method allows the user to fix thermal-hydraulic values in volumes and junctions where the conditions are best known and have the code compute the initial conditions in other areas of the system. The steady-state balance equations and solution methods are presented. The constitutive, component, and specialpurpose models are reviewed with respect to modifications required for the new steady-state initialization method. The requirements for user input are defined and the feasibility of the method is demonstrated with a testbed code by initializing some simple channel problems. The initialization of the sample problems using, the old and the new methods are compared

Time Reversibility, Correlation Decay and the Steady State Fluctuation Relation for Dissipation

Directory of Open Access Journals (Sweden)

Denis J. Evans

2013-04-01

Full Text Available Steady state fluctuation relations for nonequilibrium systems are under intense investigation because of their important practical implications in nanotechnology and biology. However the precise conditions under which they hold need clarification. Using the dissipation function, which is related to the entropy production of linear irreversible thermodynamics, we show time reversibility, ergodic consistency and a recently introduced form of correlation decay, called T-mixing, are sufficient conditions for steady state fluctuation relations to hold. Our results are not restricted to a particular model and show that the steady state fluctuation relation for the dissipation function holds near or far from equilibrium subject to these conditions. The dissipation function thus plays a comparable role in nonequilibrium systems to thermodynamic potentials in equilibrium systems.

Excited State Spectra and Dynamics of Phenyl-Substituted Butadienes

DEFF Research Database (Denmark)

Wallace-Williams, Stacie E.; Schwartz, Benjamin J.; Møller, Søren

1994-01-01

indicate that phenyl torsional motion is not important to the excited-state dynamics and reveal alternative excited-state reaction pathways. The results demonstrate how molecular systems that are structually similar can exhibit different electronic properties and excited-state dynamics....

Steady Method for the Analysis of Evaporation Dynamics.

Science.gov (United States)

Günay, A Alperen; Sett, Soumyadip; Oh, Junho; Miljkovic, Nenad

2017-10-31

Droplet evaporation is an important phenomenon governing many man-made and natural processes. Characterizing the rate of evaporation with high accuracy has attracted the attention of numerous scientists over the past century. Traditionally, researchers have studied evaporation by observing the change in the droplet size in a given time interval. However, the transient nature coupled with the significant mass-transfer-governed gas dynamics occurring at the droplet three-phase contact line makes the classical method crude. Furthermore, the intricate balance played by the internal and external flows, evaporation kinetics, thermocapillarity, binary-mixture dynamics, curvature, and moving contact lines makes the decoupling of these processes impossible with classical transient methods. Here, we present a method to measure the rate of evaporation of spatially and temporally steady droplets. By utilizing a piezoelectric dispenser to feed microscale droplets (R ≈ 9 μm) to a larger evaporating droplet at a prescribed frequency, we can both create variable-sized droplets on any surface and study their evaporation rate by modulating the piezoelectric droplet addition frequency. Using our steady technique, we studied water evaporation of droplets having base radii ranging from 20 to 250 μm on surfaces of different functionalities (45° ≤ θ a,app ≤ 162°, where θ a,app is the apparent advancing contact angle). We benchmarked our technique with the classical unsteady method, showing an improvement of 140% in evaporation rate measurement accuracy. Our work not only characterizes the evaporation dynamics on functional surfaces but also provides an experimental platform to finally enable the decoupling of the complex physics governing the ubiquitous droplet evaporation process.

Role of ion-pair states in the predissociation dynamics of Rydberg states of molecular iodine.

Science.gov (United States)

von Vangerow, J; Bogomolov, A S; Dozmorov, N V; Schomas, D; Stienkemeier, F; Baklanov, A V; Mudrich, M

2016-07-28

Using femtosecond pump-probe ion imaging spectroscopy, we establish the key role of I(+) + I(-) ion-pair (IP) states in the predissociation dynamics of molecular iodine I2 excited to Rydberg states. Two-photon excitation of Rydberg states lying above the lowest IP state dissociation threshold (1st tier) is found to be followed by direct parallel transitions into IP states of the 1st tier asymptotically correlating to a pair of I ions in their lowest states I(+)((3)P2) + I(-)((1)S0), of the 2nd tier correlating to I(+)((3)P0) + I(-)((1)S0), and of the 3rd tier correlating to I(+)((1)D2) + I(-)((1)S0). Predissociation via the 1st tier proceeds presumably with a delay of 1.6-1.7 ps which is close to the vibrational period in the 3rd tier state (3rd tier-mediated process). The 2nd tier IP state is concluded to be the main precursor for predissociation via lower lying Rydberg states proceeding with a characteristic time of 7-8 ps and giving rise to Rydberg atoms I(5s(2)5p(4)6s(1)). The channel generating I((2)P3/2) + I((2)P1/2) atoms with total kinetic energy corresponding to one-photon excitation is found to proceed via a pump - dump mechanism with dramatic change of angular anisotropy of this channel as compared with earlier nanosecond experiments.

Efficient decoding with steady-state Kalman filter in neural interface systems.

Science.gov (United States)

Malik, Wasim Q; Truccolo, Wilson; Brown, Emery N; Hochberg, Leigh R

2011-02-01

The Kalman filter is commonly used in neural interface systems to decode neural activity and estimate the desired movement kinematics. We analyze a low-complexity Kalman filter implementation in which the filter gain is approximated by its steady-state form, computed offline before real-time decoding commences. We evaluate its performance using human motor cortical spike train data obtained from an intracortical recording array as part of an ongoing pilot clinical trial. We demonstrate that the standard Kalman filter gain converges to within 95% of the steady-state filter gain in 1.5±0.5 s (mean ±s.d.). The difference in the intended movement velocity decoded by the two filters vanishes within 5 s, with a correlation coefficient of 0.99 between the two decoded velocities over the session length. We also find that the steady-state Kalman filter reduces the computational load (algorithm execution time) for decoding the firing rates of 25±3 single units by a factor of 7.0±0.9. We expect that the gain in computational efficiency will be much higher in systems with larger neural ensembles. The steady-state filter can thus provide substantial runtime efficiency at little cost in terms of estimation accuracy. This far more efficient neural decoding approach will facilitate the practical implementation of future large-dimensional, multisignal neural interface systems.

The quasi-steady state of the valley wind system

Directory of Open Access Journals (Sweden)

Juerg eSchmidli

2015-12-01

Full Text Available The quasi-steady-state limit of the diurnal valley wind system is investigated overidealized three-dimensional topography. Although this limit is rarely attained inreality due to ever-changing forcings, the investigation of this limit canprovide valuable insight, in particular on the mass and heat fluxes associatedwith the along-valley wind. We derive a scaling relation for the quasi-steady-state along-valleymass flux as a function of valley geometry, valley size, atmospheric stratification,and surface sensible heat flux forcing. The scaling relation is tested by comparisonwith the mass flux diagnosed from numerical simulations of the valleywind system. Good agreement is found. The results also provide insight into the relationbetween surface friction and the strength of the along-valley pressure gradient.

Quasi-steady state aerodynamics of the cheetah tail.

Science.gov (United States)

Patel, Amir; Boje, Edward; Fisher, Callen; Louis, Leeann; Lane, Emily

2016-08-15

During high-speed pursuit of prey, the cheetah (Acinonyx jubatus) has been observed to swing its tail while manoeuvring (e.g. turning or braking) but the effect of these complex motions is not well understood. This study demonstrates the potential of the cheetah's long, furry tail to impart torques and forces on the body as a result of aerodynamic effects, in addition to the well-known inertial effects. The first-order aerodynamic forces on the tail are quantified through wind tunnel testing and it is observed that the fur nearly doubles the effective frontal area of the tail without much mass penalty. Simple dynamic models provide insight into manoeuvrability via simulation of pitch, roll and yaw tail motion primitives. The inertial and quasi-steady state aerodynamic effects of tail actuation are quantified and compared by calculating the angular impulse imparted onto the cheetah's body and its shown aerodynamic effects contribute to the tail's angular impulse, especially at the highest forward velocities. © 2016. Published by The Company of Biologists Ltd.

Study of nonequilibrium steady state of Fe(II) complex salt by means of synchrotron-radiation x-ray

CERN Document Server

Moritomo, Y

2003-01-01

In this article, we introduce our recent investigation at SPring-8/BL02B2 on the nonequilibrium steady state of photoexcited spin-crossover salts, which consists of Fe sup 2 sup + complexes and counter cations. The Fe sup 2 sup + complex takes two states; one is the low-spin state (S=0) and the other is the high-spin state (S=2). The photoexcitation can convert the low-spin site into the high-spin state, and hence, a finite the high-spin site is excited balancing with the thermal relaxation process. When the excitation power exceeds a critical value, we observe a dynamical phase transition into the high-spin condensed state.

Homeostatic NF-κB Signaling in Steady-State Migratory Dendritic Cells Regulates Immune Homeostasis and Tolerance.

Science.gov (United States)

Baratin, Myriam; Foray, Chloe; Demaria, Olivier; Habbeddine, Mohamed; Pollet, Emeline; Maurizio, Julien; Verthuy, Christophe; Davanture, Suzel; Azukizawa, Hiroaki; Flores-Langarica, Adriana; Dalod, Marc; Lawrence, Toby

2015-04-21

Migratory non-lymphoid tissue dendritic cells (NLT-DCs) transport antigens to lymph nodes (LNs) and are required for protective immune responses in the context of inflammation and to promote tolerance to self-antigens in steady-state. However, the molecular mechanisms that elicit steady-state NLT-DC maturation and migration are unknown. By comparing the transcriptome of NLT-DCs in the skin with their migratory counterparts in draining LNs, we have identified a novel NF-κB-regulated gene network specific to migratory DCs. We show that targeted deletion of IKKβ in DCs, a major activator of NF-κB, prevents NLT-DC accumulation in LNs and compromises regulatory T cell conversion in vivo. This was associated with impaired tolerance and autoimmunity. NF-κB is generally considered the prototypical pro-inflammatory transcription factor, but this study describes a role for NF-κB signaling in DCs for immune homeostasis and tolerance that could have implications in autoimmune diseases and immunity. Copyright © 2015 Elsevier Inc. All rights reserved.

Exploring the temporal dynamics of sustained and transient spatial attention using steady-state visual evoked potentials.

Science.gov (United States)

Zhang, Dan; Hong, Bo; Gao, Shangkai; Röder, Brigitte

2017-05-01

While the behavioral dynamics as well as the functional network of sustained and transient attention have extensively been studied, their underlying neural mechanisms have most often been investigated in separate experiments. In the present study, participants were instructed to perform an audio-visual spatial attention task. They were asked to attend to either the left or the right hemifield and to respond to deviant transient either auditory or visual stimuli. Steady-state visual evoked potentials (SSVEPs) elicited by two task irrelevant pattern reversing checkerboards flickering at 10 and 15 Hz in the left and the right hemifields, respectively, were used to continuously monitor the locus of spatial attention. The amplitude and phase of the SSVEPs were extracted for single trials and were separately analyzed. Sustained attention to one hemifield (spatial attention) as well as to the auditory modality (intermodal attention) increased the inter-trial phase locking of the SSVEP responses, whereas briefly presented visual and auditory stimuli decreased the single-trial SSVEP amplitude between 200 and 500 ms post-stimulus. This transient change of the single-trial amplitude was restricted to the SSVEPs elicited by the reversing checkerboard in the spatially attended hemifield and thus might reflect a transient re-orienting of attention towards the brief stimuli. Thus, the present results demonstrate independent, but interacting neural mechanisms of sustained and transient attentional orienting.

A Review of Fusion and Tokamak Research Towards Steady-State Operation: A JAEA Contribution

Directory of Open Access Journals (Sweden)

Mitsuru Kikuchi

2010-11-01

Full Text Available Providing a historical overview of 50 years of fusion research, a review of the fundamentals and concepts of fusion and research efforts towards the implementation of a steady state tokamak reactor is presented. In 1990, a steady-state tokamak reactor (SSTR best utilizing the bootstrap current was developed. Since then, significant efforts have been made in major tokamaks, including JT-60U, exploring advanced regimes relevant to the steady state operation of tokamaks. In this paper, the fundamentals of fusion and plasma confinement, and the concepts and research on current drive and MHD stability of advanced tokamaks towards realization of a steady-state tokamak reactor are reviewed, with an emphasis on the contributions of the JAEA. Finally, a view of fusion energy utilization in the 21st century is introduced.

Finite element modelling of creep process - steady state stresses and strains

Directory of Open Access Journals (Sweden)

Sedmak Aleksandar S.

2014-01-01

Full Text Available Finite element modelling of steady state creep process has been described. Using an analogy of visco-plastic problem with a described procedure, the finite element method has been used to calculate steady state stresses and strains in 2D problems. An example of application of such a procedure have been presented, using real life problem - cylindrical pipe with longitudinal crack at high temperature, under internal pressure, and estimating its residual life, based on the C*integral evaluation.

Multiple solutions of steady-state Poisson–Nernst–Planck equations with steric effects

International Nuclear Information System (INIS)

Lin, Tai-Chia; Eisenberg, Bob

2015-01-01

Experiments measuring currents through single protein channels show unstable currents. Channels switch between ‘open’ or ‘closed’ states in a spontaneous stochastic process called gating. Currents are either (nearly) zero or at a definite level, characteristic of each type of protein, independent of time, once the channel is open. The steady state Poisson–Nernst–Planck equations with steric effects (PNP-steric equations) describe steady current through the open channel quite well, in a wide variety of conditions. Here we study the existence of multiple solutions of steady state PNP-steric equations to see if they themselves, without modification or augmentation, can describe two levels of current. We prove that there are two steady state solutions of PNP-steric equations for (a) three types of ion species (two types of cations and one type of anion) with a positive constant permanent charge, and (b) four types of ion species (two types of cations and their counter-ions) with a constant permanent charge but no sign condition. The excess currents (due to steric effects) associated with these two steady state solutions are derived and expressed as two distinct formulas. Our results indicate that PNP-steric equations may become a useful model to study spontaneous gating of ion channels. Spontaneous gating is thought to involve small structural changes in the channel protein that perhaps produce large changes in the profiles of free energy that determine ion flow. Gating is known to be modulated by external structures. Both can be included in future extensions of our present analysis. (paper)

Fermionic molecular dynamics for colliding and decaying nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

1993-11-01

Fermionic Molecular Dynamics models a system of fermions by means of a trial many-body state composed of an antisymmetrized product of single-particle states which are localized gaussians in coordinate and momentum space. The parameters specifying them are the analogue to the variables in classical molecular dynamics. The time-dependent variational principle yields the equations of motion which are solved for collisions of 12 C+ 12 C and deexcitations of 12 C. The collisions show a great variety of phenomena including explosion, sequential fragmentation and multifragmentation. The deexcitation for nuclei with E * /A ∼ 5MeV is dominated by particle evaporation on time scales of the order of 10 -20 s or longer. (orig.)

40 CFR 86.1363-2007 - Steady-state testing with a discrete-mode cycle.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 19 2010-07-01 2010-07-01 false Steady-state testing with a discrete-mode cycle. 86.1363-2007 Section 86.1363-2007 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Exhaust Test Procedures § 86.1363-2007 Steady-state testing with a discrete-mode cycle. This section...

Herd-Level Modeling and Steady-State Livestock Productivity ...

African Journals Online (AJOL)

... an outline of the scope for applications and addresses the prospects for refinement and model extensions. The algorithms for use in development of steady state derivations include transition of matrices in a Markov Chain approach, continuous differential equations and actuarial approach built on life and fecundity tables.

Principle of Entropy Maximization for Nonequilibrium Steady States

DEFF Research Database (Denmark)

Shapiro, Alexander; Stenby, Erling Halfdan

2002-01-01

The goal of this contribution is to find out to what extent the principle of entropy maximization, which serves as a basis for the equilibrium thermodynamics, may be generalized onto non-equilibrium steady states. We prove a theorem that, in the system of thermodynamic coordinates, where entropy...

A concurrent multiscale micromorphic molecular dynamics

International Nuclear Information System (INIS)

Li, Shaofan; Tong, Qi

2015-01-01

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation

Steady-state operation of spheromaks by inductive techniques

International Nuclear Information System (INIS)

Janos, A.

1984-04-01

A method to maintain a steady-state spheromak configuration inductively using the S-1 Spheromak device is described. The S-1 Spheromak formation apparatus can be utilized to inject magnetic helicity continuously (C.W., not pulsed or D.C.) into the spheromak configuration after equilibrium is achieved in the linked mode of operation. Oscillation of both poloidal- and toroidal-field currents in the flux core (psi-phi Pumping), with proper phasing, injects a net time-averaged helicity into the plasma. Steady-state maintenance relies on flux conversion, which has been earlier identified. Relevant experimental data from the operation of S-1 are described. Helicity flow has been measured and the proposed injection scheme simulated. In a reasonable time practical voltages and frequencies can inject an amount of helicity comparable to that in the initial plasma. Plasma currents can be maintained or increased. This pumping technique is similar to F-THETA Pumping of a Reversed-Field-Pinch but is applied to this inverse-pinch formation

Steady-state solidification of aqueous ammonium chloride

Science.gov (United States)

Peppin, S. S. L.; Huppert, Herbert E.; Worster, M. Grae

We report on a series of experiments in which a Hele-Shaw cell containing aqueous solutions of NH4Cl was translated at prescribed rates through a steady temperature gradient. The salt formed the primary solid phase of a mushy layer as the solution solidified, with the salt-depleted residual fluid driving buoyancy-driven convection and the development of chimneys in the mushy layer. Depending on the operating conditions, several morphological transitions occurred. A regime diagram is presented quantifying these transitions as a function of freezing rate and the initial concentration of the solution. In general, for a given concentration, increasing the freezing rate caused the steady-state system to change from a convecting mushy layer with chimneys to a non-convecting mushy layer below a relatively quiescent liquid, and then to a much thinner mushy layer separated from the liquid by a region of active secondary nucleation. At higher initial concentrations the second of these states did not occur. At lower concentrations, but still above the eutectic, the mushy layer disappeared. A simple mathematical model of the system is developed which compares well with the experimental measurements of the intermediate, non-convecting state and serves as a benchmark against which to understand some of the effects of convection. Movies are available with the online version of the paper.

Quantitative, steady-state properties of Catania's computational model of the operant reserve.

Science.gov (United States)

Berg, John P; McDowell, J J

2011-05-01

Catania (2005) found that a computational model of the operant reserve (Skinner, 1938) produced realistic behavior in initial, exploratory analyses. Although Catania's operant reserve computational model demonstrated potential to simulate varied behavioral phenomena, the model was not systematically tested. The current project replicated and extended the Catania model, clarified its capabilities through systematic testing, and determined the extent to which it produces behavior corresponding to matching theory. Significant departures from both classic and modern matching theory were found in behavior generated by the model across all conditions. The results suggest that a simple, dynamic operant model of the reflex reserve does not simulate realistic steady state behavior. Copyright © 2011 Elsevier B.V. All rights reserved.

Symmetry of quantum molecular dynamics

International Nuclear Information System (INIS)

Burenin, A.V.

2002-01-01

The paper reviews the current state-of-art in describing quantum molecular dynamics based on symmetry principles alone. This qualitative approach is of particular interest as the only method currently available for a broad and topical class of problems in the internal dynamics of molecules. Besides, a molecule is a physical system whose collective internal motions are geometrically structured, and its perturbation theory description requires a symmetry analysis of this structure. The nature of the geometrical symmetry groups crucial for the closed formulation of the qualitative approach is discussed [ru

Statistical steady states in turbulent droplet condensation

Science.gov (United States)

Bec, Jeremie; Krstulovic, Giorgio; Siewert, Christoph

2017-11-01

We investigate the general problem of turbulent condensation. Using direct numerical simulations we show that the fluctuations of the supersaturation field offer different conditions for the growth of droplets which evolve in time due to turbulent transport and mixing. This leads to propose a Lagrangian stochastic model consisting of a set of integro-differential equations for the joint evolution of the squared radius and the supersaturation along droplet trajectories. The model has two parameters fixed by the total amount of water and the thermodynamic properties, as well as the Lagrangian integral timescale of the turbulent supersaturation. The model reproduces very well the droplet size distributions obtained from direct numerical simulations and their time evolution. A noticeable result is that, after a stage where the squared radius simply diffuses, the system converges exponentially fast to a statistical steady state independent of the initial conditions. The main mechanism involved in this convergence is a loss of memory induced by a significant number of droplets undergoing a complete evaporation before growing again. The statistical steady state is characterised by an exponential tail in the droplet mass distribution.

ATC calculation with steady-state security constraints using Benders decomposition

International Nuclear Information System (INIS)

Shaaban, M.; Yan, Z.; Ni, Y.; Wu, F.; Li, W.; Liu, H.

2003-01-01

Available transfer capability (ATC) is an important indicator of the usable amount of transmission capacity accessible by assorted parties for commercial trading, ATC calculation is nontrivial when steady-state security constraints are included. In hie paper, Benders decomposition method is proposed to partition the AC problem with steady-state security constraints into a base case master problem and a series of subproblems relevant to various contingencies to include their impacts on ATC. The mathematical model is formulated and the two solution schemes are presented. Computer testing on the 4-bus system and IEEE 30-bus system shows the effectiveness of the proposed method and the solution schemes. (Author)

Emerging of Stochastic Dynamical Equalities and Steady State Thermodynamics from Darwinian Dynamics

International Nuclear Information System (INIS)

Ao, P.

2008-01-01

The evolutionary dynamics first conceived by Darwin and Wallace, referring to as Darwinian dynamics in the present paper, has been found to be universally valid in biology. The statistical mechanics and thermodynamics, while enormous successful in physics, have been in an awkward situation of wanting a consistent dynamical understanding. Here we present from a formal point of view an exploration of the connection between thermodynamics and Darwinian dynamics and a few related topics. We first show that the stochasticity in Darwinian dynamics implies the existence temperature, hence the canonical distribution of Boltzmann-Gibbs type. In term of relative entropy the Second Law of thermodynamics is dynamically demonstrated without detailed balance condition, and is valid regardless of size of the system. In particular, the dynamical component responsible for breaking detailed balance condition does not contribute to the change of the relative entropy. Two types of stochastic dynamical equalities of current interest are explicitly discussed in the present approach: One is based on Feynman-Kac formula and another is a generalization of Einstein relation. Both are directly accessible to experimental tests. Our demonstration indicates that Darwinian dynamics represents logically a simple and straightforward starting point for statistical mechanics and thermodynamics and is complementary to and consistent with conservative dynamics that dominates the physical sciences. Present exploration suggests the existence of a unified stochastic dynamical framework both near and far from equilibrium

Modeling of steady motion and vertical-plane dynamics of a tunnel hull

Directory of Open Access Journals (Sweden)

Chaney Christopher S.

2014-06-01

Full Text Available High-speed marine vehicles can take advantage of aerodynamically supported platforms or air wings to increase maximum speed or transportation efficiency. However, this also results in increased complexity of boat dynamics, especially in the presence of waves and wind gusts. In this study, a mathematical model based on the fully unsteady aerodynamic extreme-ground-effect theory and the hydrodynamic added-mass strip theory is applied for simulating vertical-plane motions of a tunnel hull in a disturbed environment, as well as determining its steady states in calm conditions. Calculated responses of the boat to wind gusts and surface waves are demonstrated. The present model can be used as a supplementary method for preliminary estimations of performance of aerodynamically assisted marine craft.

The steady-state mosaic of disturbance and succession across an old-growth Central Amazon forest landscape.

Science.gov (United States)

Chambers, Jeffrey Q; Negron-Juarez, Robinson I; Marra, Daniel Magnabosco; Di Vittorio, Alan; Tews, Joerg; Roberts, Dar; Ribeiro, Gabriel H P M; Trumbore, Susan E; Higuchi, Niro

2013-03-05

Old-growth forest ecosystems comprise a mosaic of patches in different successional stages, with the fraction of the landscape in any particular state relatively constant over large temporal and spatial scales. The size distribution and return frequency of disturbance events, and subsequent recovery processes, determine to a large extent the spatial scale over which this old-growth steady state develops. Here, we characterize this mosaic for a Central Amazon forest by integrating field plot data, remote sensing disturbance probability distribution functions, and individual-based simulation modeling. Results demonstrate that a steady state of patches of varying successional age occurs over a relatively large spatial scale, with important implications for detecting temporal trends on plots that sample a small fraction of the landscape. Long highly significant stochastic runs averaging 1.0 Mg biomass⋅ha(-1)⋅y(-1) were often punctuated by episodic disturbance events, resulting in a sawtooth time series of hectare-scale tree biomass. To maximize the detection of temporal trends for this Central Amazon site (e.g., driven by CO2 fertilization), plots larger than 10 ha would provide the greatest sensitivity. A model-based analysis of fractional mortality across all gap sizes demonstrated that 9.1-16.9% of tree mortality was missing from plot-based approaches, underscoring the need to combine plot and remote-sensing methods for estimating net landscape carbon balance. Old-growth tropical forests can exhibit complex large-scale structure driven by disturbance and recovery cycles, with ecosystem and community attributes of hectare-scale plots exhibiting continuous dynamic departures from a steady-state condition.

Steady-state configurations and dynamics of the MreB helix within bacteria

Science.gov (United States)

Rutenberg, Andrew; Allard, Jun

2007-03-01

We present a quantitative model of the actin-like MreB cytoskeleton that is present in many prokaryotes. Individual MreB polymers are bundled into a supra-molecular array to make up helical cables. The cell wall imposes constraint forces through a global elasticity model. With variational techniques and stochastic simulations we obtain relationships between observable quantities such as the pitch of the helix, the total abundance of MreB molecules, and the thickness of the MreB cables. We address changes expected with slow cell growth, as well as turnover dynamics that are relevant to FRAP studies. We also address polarized macromolecular trafficking along the MreB cables without motor proteins.

Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

Science.gov (United States)

Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

Molecular states of HeH+. Energies and dynamical couplings

International Nuclear Information System (INIS)

Macias, A.; Riera, A.; Yanez, M.

1983-01-01

We complete the molecular results reported in a previous paper by presenting additional energies (for /sup 1,3/μ states) and radial couplings (between 'μ states) of the HeH + system. These results are needed to treat elastic and inelastic charge-exchange processes when full account is taken of momentum-transfer problems. We also present a formalism to calculate radial couplings between wave functions computed with the use of different variational methods and basis sets. The detailed form of the radial couplings is discussed and related to the Barat-Lichten correlation diagram. The effect of using finite basis sets in calculatig degenerate molecular energies is also discussed

Recalculating the steady state conditions of the V-1000 zero-power facility at Kurchatov Institute using Monte Carlo and nodal diffusion codes

Energy Technology Data Exchange (ETDEWEB)

Sahlberg, Ville [VTT Technical Research Centre of Finland Ltd, VTT (Finland)

2017-09-15

Continuous-energy Monte Carlo reactor physics code Serpent 2 was used to model the critical steady state conditions measured in V-1000 zero-power critical facility at Kurchatov Institute (KI), Moscow in 1990-1992. The Serpent 2 results were compared to measurements and Serpent 2 was used to generate group constants for reactor dynamics code HEXTRAN. The results of a HEXTRAN calculation of the steady state were compared to Serpent 2. The relative power density distribution of the SERPENT2 calculations compared with the measurements was within the statistical accuracy. The comparison of HEXTRAN and Serpent 2 node-wise relative power density distributions showed an accuracy of ±10%.

Femtochemistry and femtobiology ultrafast dynamics in molecular science

CERN Document Server

Douhal, Abderrazzak

2002-01-01

This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological mol

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

Science.gov (United States)

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-07

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution

Science.gov (United States)

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-01

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Molecular dynamics for dense matter

International Nuclear Information System (INIS)

Maruyama, Toshiki; Chiba, Satoshi; Watanabe, Gentaro

2012-01-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear “pasta”, i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid–gas phase transition is not plausible at lower temperatures. (author)

Molecular dynamics for dense matter

Science.gov (United States)

Maruyama, Toshiki; Watanabe, Gentaro; Chiba, Satoshi

2012-08-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear "pasta", i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid-gas phase transition is not plausible at lower temperatures.

Development of MARS-LMR and Steady-state Calculation for KALIMER-600

Energy Technology Data Exchange (ETDEWEB)

Ha, K. S.; Jeong, H. Y.; Chang, W. P.; Lee, Y. B.; Jo, C. H

2007-05-15

MARS code which has been developed by coupling the RELAP and COBRA-TF in Korea Atomic Energy Research Institute has been improved in the aspects of hydraulically multi-dimensional modeling and data processing of common block using a dynamic memory allocation of FORTRAN. To use the code in the area of safety analysis of liquid metal reactor, several parts of the code have to be improved further. (1) Sodium property table including dynamic properties, such as, conductivity and viscosity, was generated to fit for the MARS code. (2) The heat transfer correlations for the liquid metal were implemented in the code. (3) The models describing the flow resistance by wire-wrap spacer in the core of LMR were applied. A MARS input data for KALIMER-600 is generated and steady-state calculation at the rated power is successfully performed. The input data can be used as a base input deck for the various transient analysis of a of PHTS, IHTS, and Tertiary system with minor revision of initial conditions and control system models.

An implicit steady-state initialization package for the RELAP5 computer code

International Nuclear Information System (INIS)

Paulsen, M.P.; Peterson, C.E.; Odar, F.

1995-08-01

A direct steady-state initialization (DSSI) method has been developed and implemented in the RELAP5 hydrodynamic analysis program. It provides a means for users to specify a small set of initial conditions which are then propagated through the remainder of the system. The DSSI scheme utilizes the steady-state form of the RELAP5 balance equations for nonequilibrium two-phase flow. It also employs the RELAP5 component models and constitutive model packages for wall-to-phase and interphase momentum and heat exchange. A fully implicit solution of the linearized hydrodynamic equations is implemented. An implicit coupling scheme is used to augment the standard steady-state heat conduction solution for steam generator use. It solves the primary-side tube region energy equations, heat conduction equations, wall heat flux boundary conditions, and overall energy balance equation as a coupled system of equations and improves convergence. The DSSI method for initializing RELAP5 problems to steady-state conditions has been compared with the transient solution scheme using a suite of test problems including; adiabatic single-phase liquid and vapor flow through channels with and without healing and area changes; a heated two-phase test bundle representative of BWR core conditions; and a single-loop PWR model

X(3872) and other possible heavy molecular states

International Nuclear Information System (INIS)

Liu, Xiang; Luo, Zhi-Gang; Zhu, Shi-Lin; Liu, Yan-Rui

2009-01-01

We perform a systematic study of the possible molecular states composed of a pair of heavy mesons such as D anti D,D * anti D,D * anti D * in the framework of the meson exchange model. The exchanged mesons include the pseudoscalar, scalar and vector mesons. Through our investigation, we find the following results. (1) The structure X(3764) is not a molecular state. (2) There exists strong attraction in the range r * anti D * system with J=0,1. If future experiments confirm Z + (4051) as a loosely bound molecular state, its quantum number is probably J P =0 + . Its partner state Φ **0 may be searched for in the π 0 χ c1 channel. (3) Vector meson exchange provides strong attraction in the D * anti D channel together with pion exchange. A bound state solution may exist with a reasonable cutoff parameter Λ∝1.4 GeV. X(3872) may be accommodated as a molecular state dynamically although drawing a very definite conclusion needs further investigation. (4) The B * anti B molecular state may exist. (orig.)

Computational multiple steady states for enzymatic esterification of ethanol and oleic acid in an isothermal CSTR.

Science.gov (United States)

Ho, Pang-Yen; Chuang, Guo-Syong; Chao, An-Chong; Li, Hsing-Ya

2005-05-01

The capacity of complex biochemical reaction networks (consisting of 11 coupled non-linear ordinary differential equations) to show multiple steady states, was investigated. The system involved esterification of ethanol and oleic acid by lipase in an isothermal continuous stirred tank reactor (CSTR). The Deficiency One Algorithm and the Subnetwork Analysis were applied to determine the steady state multiplicity. A set of rate constants and two corresponding steady states are computed. The phenomena of bistability, hysteresis and bifurcation are discussed. Moreover, the capacity of steady state multiplicity is extended to the family of the studied reaction networks.

A quaternionic map for the steady states of the Heisenberg spin-chain

Energy Technology Data Exchange (ETDEWEB)

Mehta, Mitaxi P., E-mail: mitaxi.mehta@ahduni.edu.in [IICT, Ahmedabad University, Opp. IIM, Navrangpura, Ahmedabad (India); Dutta, Souvik; Tiwari, Shubhanshu [BITS-Pilani, K.K. Birla Goa campus, Goa (India)

2014-01-17

We show that the steady states of the classical Heisenberg XXX spin-chain in an external magnetic field can be found by iterations of a quaternionic map. A restricted model, e.g., the xy spin-chain is known to have spatially chaotic steady states and the phase space occupied by these chaotic states is known to go through discrete changes as the field strength is varied. The same phenomenon is studied for the xxx spin-chain. It is seen that in this model the phase space volume varies smoothly with the external field.

A quaternionic map for the steady states of the Heisenberg spin-chain

International Nuclear Information System (INIS)

Mehta, Mitaxi P.; Dutta, Souvik; Tiwari, Shubhanshu

2014-01-01

We show that the steady states of the classical Heisenberg XXX spin-chain in an external magnetic field can be found by iterations of a quaternionic map. A restricted model, e.g., the xy spin-chain is known to have spatially chaotic steady states and the phase space occupied by these chaotic states is known to go through discrete changes as the field strength is varied. The same phenomenon is studied for the xxx spin-chain. It is seen that in this model the phase space volume varies smoothly with the external field.

Steady state behavior of rotating plasmas in a vacuum-arc centrifuge

International Nuclear Information System (INIS)

Bittencourt, J.A.; Ludwig, G.O.

1987-01-01

The steady state behaviour of the fully ionized, multiple species, rotating, magnetized plasma in a vacuum-arc plasma centrifuge is described in detail. The analysis is based on a multiple species fluid model which includes electromagnetic, pressure gradient, centrifugal and collisional forces, for each species, in cylindrical geometry. It is shown that there is a family of theoretically possible dynamical equilibrium configurations, which can be achieved by different combinations of ion rotation velocity, radial ion density distribution and radial dependence of internal electric potential. The parametric dependences of the various plasma parameters under equilibrium conditions, including the ion separation factor, are presented for a nickel-copper plasma. The numerical results are analysed and discussed in light of experimentally measured plasma characteristics in a vacuum-arc plasma centrifuge. (author)

Steady state behavior of rotating plasmas in a vacuum-arc centrifuge

International Nuclear Information System (INIS)

Bittencourt, J.A.; Ludwig, G.O.

1986-06-01

The steady state behavior of the fully ionized, multiple species, rotating, magnetized plasma in a vacuum-arc plasma centrifuge is described in detail. The analysis is based on a multiple species fluid model which includes electromagnetic, pressure gradient, centrifugal and collisional forces, for each species, in cylindrical geometry. It is showm that there is a family of theoretically possible dynamical equilibrium configurations, which can be achieved by different combinations of ion rotation velocity, radial ion density distribution and radial dependence of internal electric potential. The parametric dependences of the various plasma parameters under equilibrium conditions, including the ion separation factor, are presented for a nickel-copper plasma. The numerical results are analysed and discussed on light of experimentally measured plasma characteristics in a vacuum-arc plasma centrifuge. (Author) [pt

Departure of microscopic friction from macroscopic drag in molecular fluid dynamics

Energy Technology Data Exchange (ETDEWEB)

Hanasaki, Itsuo [Institute of Engineering, Tokyo University of Agriculture and Technology, Naka-cho 2-24-16, Koganei, Tokyo 184-8588 (Japan); Fujiwara, Daiki; Kawano, Satoyuki, E-mail: kawano@me.es.osaka-u.ac.jp [Graduate School of Engineering Science, Osaka University, Machikaneyama-cho 1-3, Toyonaka, Osaka 560-8531 (Japan)

2016-03-07

Friction coefficient of the Langevin equation and drag of spherical macroscopic objects in steady flow at low Reynolds numbers are usually regarded as equivalent. We show that the microscopic friction can be different from the macroscopic drag when the mass is taken into account for particles with comparable scale to the surrounding fluid molecules. We illustrate it numerically by molecular dynamics simulation of chloride ion in water. Friction variation by the atomistic mass effect beyond the Langevin regime can be of use in the drag reduction technology as well as the electro or thermophoresis.

Non-equilibrium transport in the quantum dot: quench dynamics and non-equilibrium steady state

Science.gov (United States)

Culver, Adrian; Andrei, Natan

We present an exact method of calculating the non-equilibrium current driven by a voltage drop across a quantum dot. The system is described by the two lead Anderson model at zero temperature with on-site Coulomb repulsion and non-interacting, linearized leads. We prepare the system in an initial state consisting of a free Fermi sea in each lead with the voltage drop given as the difference between the two Fermi levels. We quench the system by coupling the dot to the leads at t = 0 and following the time evolution of the wavefunction. In the long time limit a new type of Bethe Ansatz wavefunction emerges, which satisfies the Lippmann-Schwinger equation with the two Fermi seas serving as the boundary conditions. This exact, non-perturbative solution describes the non-equilibrium steady state of the system. We describe how to use this solution to compute the infinite time limit of the expectation value of the current operator at a given voltage, which would yield the I-V characteristic of the dot. Research supported by NSF Grant DMR 1410583.

Steady state ion acceleration by a circularly polarized laser pulse

International Nuclear Information System (INIS)

Zhang Xiaomei; Shen Baifei; Cang Yu; Li Xuemei; Jin Zhangying; Wang Fengchao

2007-01-01

The steady state ion acceleration at the front of a cold solid target by a circularly polarized flat-top laser pulse is studied with one-dimensional particle-in-cell (PIC) simulation. A model that ions are reflected by a steady laser-driven piston is used by comparing with the electrostatic shock acceleration. A stable profile with a double-flat-top structure in phase space forms after ions enter the undisturbed region of the target with a constant velocity

A Novel Chronic Opioid Monitoring Tool to Assess Prescription Drug Steady State Levels in Oral Fluid.

Science.gov (United States)

Shaparin, Naum; Mehta, Neel; Kunkel, Frank; Stripp, Richard; Borg, Damon; Kolb, Elizabeth

2017-11-01

Interpretation limitations of urine drug testing and the invasiveness of blood toxicology have motivated the desire for the development of simpler methods to assess biologically active drug levels on an individualized patient basis. Oral fluid is a matrix well-suited for the challenge because collections are based on simple noninvasive procedures and drug concentrations better correlate to blood drug levels as oral fluid is a filtrate of the blood. Well-established pharmacokinetic models were utilized to generate oral fluid steady state concentration ranges to assess the interpretive value of the alternative matrix to monitor steady state plasma oxycodone levels. Paired oral fluid and plasma samples were collected from patients chronically prescribed oxycodone and quantitatively analyzed by liquid chromatography tandem mass spectrometry. Steady state plasma concentration ranges were calculated for each donor and converted to an equivalent range in oral fluid. Measured plasma and oral fluid oxycodone concentrations were compared with respective matrix-matched steady state ranges, using each plasma steady state classification as the control. A high degree of correlation was observed between matrices when classifying donors according to expected steady state oxycodone concentration. Agreement between plasma and oral fluid steady state classifications was observed in 75.6% of paired samples. This study supports novel application of basic pharmacokinetic knowledge to the pain management industry, simplifying and improving individualized drug monitoring and risk assessment through the use of oral fluid drug testing. Many benefits of established therapeutic drug monitoring in plasma can be realized in oral fluid for patients chronically prescribed oxycodone at steady state. © 2017 American Academy of Pain Medicine. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com

Poiseuille flow of soft glasses in narrow channels: from quiescence to steady state.

Science.gov (United States)

Chaudhuri, Pinaki; Horbach, Jürgen

2014-10-01

Using numerical simulations, the onset of Poiseuille flow in a confined soft glass is investigated. Starting from the quiescent state, steady flow sets in at a time scale which increases with a decrease in applied forcing. At this onset time scale, a rapid transition occurs via the simultaneous fluidization of regions having different local stresses. In the absence of steady flow at long times, creep is observed even in regions where the local stress is larger than the bulk yielding threshold. Finally, we show that the time scale to attain steady flow depends strongly on the history of the initial state.

Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

International Nuclear Information System (INIS)

Ribeiro, Mauro C.C.; Pádua, Agílio A.H.; Gomes, Margarida F.C.

2014-01-01

Highlights: • We compare different equation of states, EoS, for an ionic liquid under high pressure. • Molecular dynamics, MD, simulations have been used to evaluate the best EoS. • MD simulations show that a group contribution model can be extrapolated to P ∼ 1.0 GPa. • A perturbed hard-sphere EoS also fits the densities calculated by MD simulations. - Abstract: The high-pressure dependence of density given by empirical equation of states (EoS) for the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate (or triflate), [C 4 C 1 im][TfO], is compared with results obtained by molecular dynamics (MD) simulations. Two EoS proposed for [C 4 C 1 im][TfO] in the pressure range of tens of MPa, which give very different densities when extrapolated to pressures beyond the original experiments, are compared with a group contribution model (GCM). The MD simulations provide support that one of the empirical EoS and the GCM is valid in the pressure range of hundreds of MPa. As an alternative to these EoS that are based on modified Tait equations, it is shown that a perturbed hard-sphere EoS based on the Carnahan–Starling–van der Waals equation also fits the densities calculated by MD simulations of [C 4 C 1 im][TfO] up to ∼1.0 GPa

Steady-state bifurcations of the three-dimensional Kolmogorov problem

Directory of Open Access Journals (Sweden)

Zhi-Min Chen

2000-08-01

Full Text Available This paper studies the spatially periodic incompressible fluid motion in $mathbb R^3$ excited by the external force $k^2(sin kz, 0,0$ with $kgeq 2$ an integer. This driving force gives rise to the existence of the unidirectional basic steady flow $u_0=(sin kz,0, 0$ for any Reynolds number. It is shown in Theorem 1.1 that there exist a number of critical Reynolds numbers such that $u_0$ bifurcates into either 4 or 8 or 16 different steady states, when the Reynolds number increases across each of such numbers.

Fabrication and Characterization of Ultrathin-ring Electrodes for Pseudo-steady-state Amperometric Detection.

Science.gov (United States)

Kitazumi, Yuki; Hamamoto, Katsumi; Noda, Tatsuo; Shirai, Osamu; Kano, Kenji

2015-01-01

The fabrication of ultrathin-ring electrodes with a diameter of 2 mm and a thickness of 100 nm is established. The ultrathin-ring electrodes provide a large density of pseudo-steady-state currents, and realize pseudo-steady-state amperometry under quiescent conditions without a Faraday cage. Under the limiting current conditions, the current response at the ultrathin-ring electrode can be well explained by the theory of the microband electrode response. Cyclic voltammograms at the ultrathin-ring electrode show sigmoidal characteristics with some hysteresis. Numerical simulation reveals that the hysteresis can be ascribed to the time-dependence of pseudo-steady-state current. The performance of amperometry with the ultrathin-ring electrode has been verified in its application to redox enzyme kinetic measurements.

Existence and instability of steady states for a triangular cross-diffusion system: A computer-assisted proof

Science.gov (United States)

Breden, Maxime; Castelli, Roberto

2018-05-01

In this paper, we present and apply a computer-assisted method to study steady states of a triangular cross-diffusion system. Our approach consist in an a posteriori validation procedure, that is based on using a fixed point argument around a numerically computed solution, in the spirit of the Newton-Kantorovich theorem. It allows to prove the existence of various non homogeneous steady states for different parameter values. In some situations, we obtain as many as 13 coexisting steady states. We also apply the a posteriori validation procedure to study the linear stability of the obtained steady states, proving that many of them are in fact unstable.

Steady-state heat transfer in an inverted U-tube steam generator

International Nuclear Information System (INIS)

Boucher, T.J.

1987-01-01

Experimental results are presented involving U-tube steam generator tube bundle local heat transfer and fluid conditions during stead-state, full-power operations performed at high temperatures and pressures with conditions typical of a pressurized water reactor (15.0 MPa primary pressure, 600 K steam generator inlet plenum fluid temperatures, 6.2 MPa secondary pressure). The Semiscale (MOD-2C facility represents the state-of-the-art in measurement of tube local heat transfer data and average tube bundle secondary fluid density at several elevations, which allows an estimate of the axial heat transfer and void distributions during steady-state and transient operations. The method of heat transfer data reduction is presented and the heat flux, secondary convective heat transfer coefficient, and void fraction distributions are quantified for steady-state, full-power operations

An accelerator based steady state neutron source

International Nuclear Information System (INIS)

Burke, R.J.; Johnson, D.L.

1985-01-01

Using high current, c.w. linear accelerator technology, a spallation neutron source can achieve much higher average intensities than existing or proposed pulsed spallation sources. With about 100 mA of 300 MeV protons or deuterons, the Accelerator Based Neutron Research Facility (ABNR) would initially achieve the 10 16 n/cm 2 .s thermal flux goal of the advanced steady state neutron source, and upgrading could provide higher steady state fluxes. The relatively low ion energy compared to other spallation sources has an important impact on R and D requirements as well as capital cost, for which a range of $300-450M is estimated by comparison to other accelerator-based neutron source facilities. The source is similar to a reactor source in most respects. It has some higher energy neutrons but fewer gamma rays, and the moderator region is free of many of the design constraints of a reactor, which helps to implement sources for various neutron energy spectra, many beam tubes, etc. With the development of multi-beam concept and the basis for currents greater than 100 mA that is assumed in the R and D plan, the ABNR would serve many additional uses, such as fusion materials development, production of proton-rich isotopes, and other energy and defense program needs

Ab Initio molecular dynamics with excited electrons

NARCIS (Netherlands)

Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

1994-01-01

A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

Reliable and Efficient Procedure for Steady-State Analysis of Nonautonomous and Autonomous Systems

Directory of Open Access Journals (Sweden)

J. Dobes

2012-04-01

Full Text Available The majority of contemporary design tools do not still contain steady-state algorithms, especially for the autonomous systems. This is mainly caused by insufficient accuracy of the algorithm for numerical integration, but also by unreliable steady-state algorithms themselves. Therefore, in the paper, a very stable and efficient procedure for the numerical integration of nonlinear differential-algebraic systems is defined first. Afterwards, two improved methods are defined for finding the steady state, which use this integration algorithm in their iteration loops. The first is based on the idea of extrapolation, and the second utilizes nonstandard time-domain sensitivity analysis. The two steady-state algorithms are compared by analyses of a rectifier and a C-class amplifier, and the extrapolation algorithm is primarily selected as a more reliable alternative. Finally, the method based on the extrapolation naturally cooperating with the algorithm for solving the differential-algebraic systems is thoroughly tested on various electronic circuits: Van der Pol and Colpitts oscillators, fragment of a large bipolar logical circuit, feedback and distributed microwave oscillators, and power amplifier. The results confirm that the extrapolation method is faster than a classical plain numerical integration, especially for larger circuits with complicated transients.

Evolution of inhibitor-resistant natural mutant forms of HIV-1 protease probed by pre-steady state kinetic analysis.

Science.gov (United States)

Zakharova, Maria Yu; Kuznetsova, Alexandra A; Kaliberda, Elena N; Dronina, Maria A; Kolesnikov, Alexander V; Kozyr, Arina V; Smirnov, Ivan V; Rumsh, Lev D; Fedorova, Olga S; Knorre, Dmitry G; Gabibov, Alexander G; Kuznetsov, Nikita A

2017-11-01

Pre-steady state kinetic analysis of mechanistic features of substrate binding and processing is crucial for insight into the evolution of inhibitor-resistant forms of HIV-1 protease. These data may provide a correct vector for rational drug design assuming possible intrinsic dynamic effects. These data should also give some clues to the molecular mechanism of protease action and resistance to inhibitors. Here we report pre-steady state kinetics of the interaction of wild type or mutant forms of HIV-1 protease with a FRET-labeled peptide. The three-stage "minimal" kinetic scheme with first and second reversible steps of substrate binding and with following irreversible peptide cleavage step adequately described experimental data. For the first time, a set of "elementary" kinetic parameters of wild type HIV-1 protease and its natural mutant inhibitor-resistant forms MDR-HM, ANAM-11 and prDRV4 were compared. Inhibitors of the first and second generation were used to estimate the inhibitory effects on HIV-1 protease activity. The resulting set of kinetic data supported that the mutant forms are kinetically unaffected by inhibitors of the first generation, proving their functional resistance to these compounds. The second generation inhibitor darunavir inhibited mutant forms MDR-HM and ANAM-11, but was ineffective against prDRV4. Our kinetic data revealed that these inhibitors induced different conformational changes in the enzyme and, thereby they have different mode of binding in the enzyme active site. These data confirmed hypothesis that the driving force of the inhibitor-resistance evolution is disruption of enzyme-inhibitor complex by changing of the contact network in the inhibitor binding site. Copyright © 2017 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

Dynamic crossmodal links revealed by steady-state responses in auditory-visual divided attention.

Science.gov (United States)

de Jong, Ritske; Toffanin, Paolo; Harbers, Marten

2010-01-01

Frequency tagging has been often used to study intramodal attention but not intermodal attention. We used EEG and simultaneous frequency tagging of auditory and visual sources to study intermodal focused and divided attention in detection and discrimination performance. Divided-attention costs were smaller, but still significant, in detection than in discrimination. The auditory steady-state response (SSR) showed no effects of attention at frontocentral locations, but did so at occipital locations where it was evident only when attention was divided between audition and vision. Similarly, the visual SSR at occipital locations was substantially enhanced when attention was divided across modalities. Both effects were equally present in detection and discrimination. We suggest that both effects reflect a common cause: An attention-dependent influence of auditory information processing on early cortical stages of visual information processing, mediated by enhanced effective connectivity between the two modalities under conditions of divided attention. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Orbital free molecular dynamics; Approche sans orbitale des plasmas denses

Energy Technology Data Exchange (ETDEWEB)

Lambert, F

2007-08-15

The microscopic properties of hot and dense plasmas stay a field essentially studied thanks to classical theories like the One Component Plasma, models which rely on free parameters, particularly ionization. In order to investigate these systems, we have used, in this PhD work, a semi-classical model, without free parameters, that is based on coupling consistently classical molecular dynamics for the nuclei and orbital free density functional theory for the electrons. The electronic fluid is represented by a free energy entirely determined by the local density. This approximation was validated by a comparison with an ab initio technique, quantum molecular dynamics. This one is identical to the previous except for the description of the free energy that depends on a quantum-independent-particle model. Orbital free molecular dynamics was then used to compute equation of state of boron and iron plasmas in the hot and dense regime. Furthermore, comparisons with classical theories were performed on structural and dynamical properties. Finally, equation of state and transport coefficients mixing laws were studied by direct simulation of a plasma composed of deuterium and copper. (author)

Pre-steady-state Kinetics for Hydrolysis of Insoluble Cellulose by Cellobiohydrolase Cel7A

DEFF Research Database (Denmark)

Cruys-Bagger, Nicolaj; Olsen, Jens Elmerdahl; Præstgaard, Eigil

2012-01-01

The transient kinetic behavior of enzyme reactions prior to the establishment of steady state is a major source of mechanistic information, yet this approach has not been utilized for cellulases acting on their natural substrate, insoluble cellulose. Here, we elucidate the pre-steady-state regime...... for the exo-acting cellulase Cel7A using amperometric biosensors and an explicit model for processive hydrolysis of cellulose. This analysis allows the identification of a pseudo-steady-state period and quantification of a processivity number as well as rate constants for the formation of a threaded enzyme...... to unveil fundamental reasons for the distinctive variability in hydrolytic activity found in different cellulase-substrate systems....

Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu, H.G.; Muckerman, J.T.

2010-06-01

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

Chaotic dynamics in dense fluids

International Nuclear Information System (INIS)

Posch, H.A.; Hoover, W.G.

1987-09-01

We present calculations of the full spectra of Lyapunov exponents for 8- and 32-particle systems with periodic boundary conditions and interacting with the repulsive part of a Lennard-Jones potential both in equilibrium and nonequilibrium steady states. Lyapunov characteristic exponents λ/sub n/ describe the mean exponential rates of divergence and convergence of neighbouring trajectories in phase-space. They are useful in characterizing the stochastic properties of a dynamical system. A new algorithm for their calculation is presented which incorporates ideas from control theory and constraint nonequilibrium molecular dynamics. 4 refs., 1 fig

Dust remobilization in fusion plasmas under steady state conditions

NARCIS (Netherlands)

Tolias, P.; Ratynskaia, S.; de Angeli, M.; De Temmerman, G.; Ripamonti, D.; Riva, G.; I. Bykov,; Shalpegin, A.; Vignitchouk, L.; Brochard, F.; Bystrov, K.; Bardin, S.; Litnovsky, A.

2016-01-01

The first combined experimental and theoretical studies of dust remobilization by plasma forces are reported. The main theoretical aspects of remobilization in fusion devices under steady state conditions are analyzed. In particular, the dominant role of adhesive forces is highlighted and generic

Steady-state equations of even flux and scattering

International Nuclear Information System (INIS)

Verwaerde, D.

1985-11-01

Some mathematical properties of steady-state equation of even flux are shown in variational formalism. This theoretical frame allows to study the existence of a solution and its asymptotical behavior in opaque media (i.e. the relation with scattering equation). At last it allows to qualify the convergence velocity of resolution iterative processes used practically [fr

Experiments on steady state particle control in Tore Supra and DIII-D

International Nuclear Information System (INIS)

Mioduszewski, P.K.; Hogan, J.T.; Owen, L.W.; Maingi, R.; Lee, D.K.; Hillis, D.L.; Klepper, C.C.; Menon, M.M.; Thomas, C.E.; Uckan, T.; Wade, M.R.; Chatelier, M.; Grisolia, C.; Ghendrih, P.; Grosman, A.; Hutter, T.; Loarer, T.; Pegourie, B.; Mahdavi, M.A.; Schaffer, M.

1995-01-01

Particle control is playing an increasingly important role in tokamak plasma performance. The present paper discusses particle control of hydogen/deuterium by wall pumping on graphite or carbonized surfaces, as well as by external exhaust with pumped limiters and pumped divertors. Wall pumping is ultimately a transient effect and by itself not suitable for steady state particle exhaust. Therefore, external exhaust techniques with pumped divertors and limiters are being developed. How wall pumping phenomena interact and correlate with these inherently steady state, external exhaust techniques, is not well known to date. In the present paper, the processes involved in wall pumping and in external pumping are investigated in an attempt to evaluate the effect of external exhaust on wall pumping. Some of the key elements of this analysis are: (1) charge-exchange fluxes to the wall play a crucial role in the core-wall particle dynamics, (2) the recycling fluxes of thermal molecules have a high probability of ionization in the scrape-off layer, (3) thermal particles originating from the wall, which are ionized within the scrape-off layer, can be directly exhausted, thus providing a direct path between wall and exhaust which can be used to control the wall inventory. This way, the wall can be kept in a continuous pumping state in the sense that it continuously absorbs energetic particles and releases thermal molecules which are then removed by the external exhaust mechanism. While most of the ingredients of this analysis have been observed individually before, the present evaluation is an attempt to correlate effects of wall recycling and external exhaust. ((orig.))

An empirically based steady state friction law and implications for fault stability.

Science.gov (United States)

Spagnuolo, E; Nielsen, S; Violay, M; Di Toro, G

2016-04-16

Empirically based rate-and-state friction laws (RSFLs) have been proposed to model the dependence of friction forces with slip and time. The relevance of the RSFL for earthquake mechanics is that few constitutive parameters define critical conditions for fault stability (i.e., critical stiffness and frictional fault behavior). However, the RSFLs were determined from experiments conducted at subseismic slip rates ( V   0.1 m/s) remains questionable on the basis of the experimental evidence of (1) large dynamic weakening and (2) activation of particular fault lubrication processes at seismic slip rates. Here we propose a modified RSFL (MFL) based on the review of a large published and unpublished data set of rock friction experiments performed with different testing machines. The MFL, valid at steady state conditions from subseismic to seismic slip rates (0.1 µm/s fault frictional stability with implications for slip event styles and relevance for models of seismic rupture nucleation, propagation, and arrest.

Theory of minimum dissipation of energy for the steady state

International Nuclear Information System (INIS)

Chu, T.K.

1992-02-01

The magnetic configuration of an inductively driven steady-state plasma bounded by a surface (or two adjacent surfaces) on which B·n = 0 is force-free: ∇xB = 2αB, where α is a constant, in time and in space. α is the ratio of the Poynting flux to the magnetic helicity flux at the boundary. It is also the ratio of the dissipative rates of the magnetic energy to the magnetic helicity in the plasma. The spatial extent of the configuration is noninfinitesimal. This global constraint is a result of the requirement that, for a steady-state plasma, the rate of change of the vector potential, ∂A/∂t, is constant in time and uniform in space

Dynamics of photoionization from molecular electronic wavepacket states in intense pulse laser fields: A nonadiabatic electron wavepacket study.

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2017-04-07

A theory for dynamics of molecular photoionization from nonadiabatic electron wavepackets driven by intense pulse lasers is proposed. Time evolution of photoelectron distribution is evaluated in terms of out-going electron flux (current of the probability density of electrons) that has kinetic energy high enough to recede from the molecular system. The relevant electron flux is in turn evaluated with the complex-valued electronic wavefunctions that are time evolved in nonadiabatic electron wavepacket dynamics in laser fields. To uniquely rebuild such wavefunctions with its electronic population being lost by ionization, we adopt the complex-valued natural orbitals emerging from the electron density as building blocks of the total wavefunction. The method has been implemented into a quantum chemistry code, which is based on configuration state mixing for polyatomic molecules. Some of the practical aspects needed for its application will be presented. As a first illustrative example, we show the results of hydrogen molecule and its isotope substitutes (HD and DD), which are photoionized by a two-cycle pulse laser. Photon emission spectrum associated with above threshold ionization is also shown. Another example is taken from photoionization dynamics from an excited state of a water molecule. Qualitatively significant effects of nonadiabatic interaction on the photoelectron spectrum are demonstrated.

Exact steady state manifold of a boundary driven spin-1 Lai–Sutherland chain

International Nuclear Information System (INIS)

Ilievski, Enej; Prosen, Tomaž

2014-01-01

We present an explicit construction of a family of steady state density matrices for an open integrable spin-1 chain with bilinear and biquadratic interactions, also known as the Lai–Sutherland model, driven far from equilibrium by means of two oppositely polarizing Markovian dissipation channels localized at the boundary. The steady state solution exhibits n+1 fold degeneracy, for a chain of length n, due to existence of (strong) Liouvillian U(1) symmetry. The latter can be exploited to introduce a chemical potential and define a grand canonical nonequilibrium steady state ensemble. The matrix product form of the solution entails an infinitely-dimensional representation of a non-trivial Lie algebra (semidirect product of sl 2 and a non-nilpotent radical) and hints to a novel Yang–Baxter integrability structure

Exact steady state manifold of a boundary driven spin-1 Lai–Sutherland chain

Energy Technology Data Exchange (ETDEWEB)

Ilievski, Enej; Prosen, Tomaž

2014-05-15

We present an explicit construction of a family of steady state density matrices for an open integrable spin-1 chain with bilinear and biquadratic interactions, also known as the Lai–Sutherland model, driven far from equilibrium by means of two oppositely polarizing Markovian dissipation channels localized at the boundary. The steady state solution exhibits n+1 fold degeneracy, for a chain of length n, due to existence of (strong) Liouvillian U(1) symmetry. The latter can be exploited to introduce a chemical potential and define a grand canonical nonequilibrium steady state ensemble. The matrix product form of the solution entails an infinitely-dimensional representation of a non-trivial Lie algebra (semidirect product of sl{sub 2} and a non-nilpotent radical) and hints to a novel Yang–Baxter integrability structure.

Dynamics of molecular superrotors in an external magnetic field

Science.gov (United States)

Korobenko, Aleksey; Milner, Valery

2015-08-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin-rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation.

Electronic structure of molecular Rydberg states of some small molecules and molecular ion

International Nuclear Information System (INIS)

Sun Biao; Li Jiaming

1993-01-01

Based on an independent-particle-approximation (i.e. the multiple scattering self-consistent-field theory), the electronic structures of Rydberg states of the small diatomic molecules H 2 , He 2 and the He 2 + molecular ion were studied. The principal quantum number of the first state of the Rydberg series is determined from a convention of the limit of the molecular electronic configuration. The dynamics of the excited molecules and molecular ion has been elucidated. The theoretical results are in fair agreement with the existing experimental measurements, thus they can serve as a reliable basis for future refined treatment such as the configuration interaction calculation

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

Energy Technology Data Exchange (ETDEWEB)

Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

Dynamic analysis of electron density in the course of the internal motion of molecular system

International Nuclear Information System (INIS)

Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

1984-01-01

The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

Molecular dynamics simulations of the helical antimicrobial peptide ovispirin-1 in a zwitterionic dodecylphosphocholine micelle

DEFF Research Database (Denmark)

Khandelia, Himanshu; Kaznessis, Yiannis N

2005-01-01

We have carried out a 40-ns all-atom molecular dynamics simulation of the helical antimicrobial peptide ovispirin-1 (OVIS) in a zwitterionic diphosphocholine (DPC) micelle. The DPC micelle serves as an economical and effective model for a cellular membrane owing to the presence of a choline...... headgroup, which resembles those of membrane phospholipids. OVIS, which was initially placed along a micelle diameter, diffuses out to the water-DPC interface, and the simulation stabilizes to an interface-bound steady state in 40 ns. The helical content of the peptide marginally increases in the process...... in the micellar core and the polar side chains protruding into the aqueous phase. There is overwhelming evidence that points to the significant and indispensable participation of hydrophobic residues in binding to the zwitterionic interface. The simulation starts with a conformation that is unbiased toward...

Algorithm for determining two-periodic steady-states in AC machines directly in time domain

Directory of Open Access Journals (Sweden)

Sobczyk Tadeusz J.

2016-09-01

Full Text Available This paper describes an algorithm for finding steady states in AC machines for the cases of their two-periodic nature. The algorithm enables to specify the steady-state solution identified directly in time domain despite of the fact that two-periodic waveforms are not repeated in any finite time interval. The basis for such an algorithm is a discrete differential operator that specifies the temporary values of the derivative of the two-periodic function in the selected set of points on the basis of the values of that function in the same set of points. It allows to develop algebraic equations defining the steady state solution reached in a chosen point set for the nonlinear differential equations describing the AC machines when electrical and mechanical equations should be solved together. That set of those values allows determining the steady state solution at any time instant up to infinity. The algorithm described in this paper is competitive with respect to the one known in literature an approach based on the harmonic balance method operated in frequency domain.

The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysis.

Science.gov (United States)

Zhou, Shuangyan; Wang, Qianqian; Wang, Yuwei; Yao, Xiaojun; Han, Wei; Liu, Huanxiang

2017-05-10

The structural transition of prion proteins from a native α-helix (PrP C ) to a misfolded β-sheet-rich conformation (PrP Sc ) is believed to be the main cause of a number of prion diseases in humans and animals. Understanding the molecular basis of misfolding and aggregation of prion proteins will be valuable for unveiling the etiology of prion diseases. However, due to the limitation of conventional experimental techniques and the heterogeneous property of oligomers, little is known about the molecular architecture of misfolded PrP Sc and the mechanism of structural transition from PrP C to PrP Sc . The prion fragment 127-147 (PrP127-147) has been reported to be a critical region for PrP Sc formation in Gerstmann-Straussler-Scheinker (GSS) syndrome and thus has been used as a model for the study of prion aggregation. In the present study, we employ molecular dynamics (MD) simulation techniques to study the conformational change of this fragment that could be relevant to the PrP C -PrP Sc transition. Employing extensive replica exchange molecular dynamics (REMD) and conventional MD simulations, we sample a huge number of conformations of PrP127-147. Using the Markov state model (MSM), we identify the metastable conformational states of this fragment and the kinetic network of transitions between the states. The resulting MSM reveals that disordered random-coiled conformations are the dominant structures. A key metastable folded state with typical extended β-sheet structures is identified with Pro137 being located in a turn region, consistent with a previous experimental report. Conformational analysis reveals that intrapeptide hydrophobic interaction and two key residue interactions, including Arg136-His140 and Pro137-His140, contribute a lot to the formation of ordered extended β-sheet states. However, network pathway analysis from the most populated disordered state indicates that the formation of extended β-sheet states is quite slow (at the millisecond

Analysis on the steady-state coherent synchrotron radiation with strong shielding

International Nuclear Information System (INIS)

Li, R.; Bohn, C.L.; Bisognano, J.J.

1997-01-01

There are several papers concerning shielding of coherent synchrotron radiation (CSR) emitted by a Gaussian line charge on a circular orbit centered between two parallel conducting plates. Previous asymptotic analyses in the frequency domain show that shielded steady-state CSR mainly arises from harmonics in the bunch frequency exceeding the threshold harmonic for satisfying the boundary conditions at the plates. In this paper the authors extend the frequency-domain analysis into the regime of strong shielding, in which the threshold harmonic exceeds the characteristic frequency of the bunch. The result is then compared to the shielded steady-state CSR power obtained using image charges

Modelling non-steady-state isotope enrichment of leaf water in a gas-exchange cuvette environment.

Science.gov (United States)

Song, Xin; Simonin, Kevin A; Loucos, Karen E; Barbour, Margaret M

2015-12-01

The combined use of a gas-exchange system and laser-based isotope measurement is a tool of growing interest in plant ecophysiological studies, owing to its relevance for assessing isotopic variability in leaf water and/or transpiration under non-steady-state (NSS) conditions. However, the current Farquhar & Cernusak (F&C) NSS leaf water model, originally developed for open-field scenarios, is unsuited for use in a gas-exchange cuvette environment where isotope composition of water vapour (δv ) is intrinsically linked to that of transpiration (δE ). Here, we modified the F&C model to make it directly compatible with the δv -δE dynamic characteristic of a typical cuvette setting. The resultant new model suggests a role of 'net-flux' (rather than 'gross-flux' as suggested by the original F&C model)-based leaf water turnover rate in controlling the time constant (τ) for the approach to steady sate. The validity of the new model was subsequently confirmed in a cuvette experiment involving cotton leaves, for which we demonstrated close agreement between τ values predicted from the model and those measured from NSS variations in isotope enrichment of transpiration. Hence, we recommend that our new model be incorporated into future isotope studies involving a cuvette condition where the transpiration flux directly influences δv . There is an increasing popularity among plant ecophysiologists to use a gas-exchange system coupled to laser-based isotope measurement for investigating non-steady state (NSS) isotopic variability in leaf water (and/or transpiration); however, the current Farquhar & Cernusak (F&C) NSS leaf water model is unsuited for use in a gas-exchange cuvette environment due to its implicit assumption of isotope composition of water vapor (δv ) being constant and independent of that of transpiration (δE ). In the present study, we modified the F&C model to make it compatible with the dynamic relationship between δv and δE as is typically associated

Steady-state entanglement and thermalization of coupled qubits in two common heat baths

Science.gov (United States)

Hu, Li-Zhen; Man, Zhong-Xiao; Xia, Yun-Jie

2018-03-01

In this work, we study the steady-state entanglement and thermalization of two coupled qubits embedded in two common baths with different temperatures. The common bath is relevant when the two qubits are difficult to be isolated to only contact with their local baths. With the quantum master equation constructed in the eigenstate representation of the coupled qubits, we have demonstrated the variations of steady-state entanglement with respect to various parameters of the qubits' system in both equilibrium and nonequilibrium cases of the baths. The coupling strength and energy detuning of the qubits as well as the temperature gradient of the baths are found to be beneficial to the enhancement of the entanglement. We note a dark state of the qubits that is free from time-evolution and its initial population can greatly influence the steady-state entanglement. By virtues of effective temperatures, we also study the thermalization of the coupled qubits and their variations with energy detuning.

SALT [System Analysis Language Translater]: A steady state and dynamic systems code

International Nuclear Information System (INIS)

Berry, G.; Geyer, H.

1983-01-01

SALT (System Analysis Language Translater) is a lumped parameter approach to system analysis which is totally modular. The modules are all precompiled and only the main program, which is generated by SALT, needs to be compiled for each unique system configuration. This is a departure from other lumped parameter codes where all models are written by MACROS and then compiled for each unique configuration, usually after all of the models are lumped together and sorted to eliminate undetermined variables. The SALT code contains a robust and sophisticated steady-sate finder (non-linear equation solver), optimization capability and enhanced GEAR integration scheme which makes use of sparsity and algebraic constraints. The SALT systems code has been used for various technologies. The code was originally developed for open-cycle magnetohydrodynamic (MHD) systems. It was easily extended to liquid metal MHD systems by simply adding the appropriate models and property libraries. Similarly, the model and property libraries were expanded to handle fuel cell systems, flue gas desulfurization systems, combined cycle gasification systems, fluidized bed combustion systems, ocean thermal energy conversion systems, geothermal systems, nuclear systems, and conventional coal-fired power plants. Obviously, the SALT systems code is extremely flexible to be able to handle all of these diverse systems. At present, the dynamic option has only been used for LMFBR nuclear power plants and geothermal power plants. However, it can easily be extended to other systems and can be used for analyzing control problems. 12 refs

A displacement based FE formulation for steady state problems

NARCIS (Netherlands)

Yu, Y.

2005-01-01

In this thesis a new displacement based formulation is developed for elasto-plastic deformations in steady state problems. In this formulation the displacements are the primary variables, which is in contrast to the more common formulations in terms of the velocities as the primary variables. In a

Comparing and characterizing transient and steady-state tests of the peripheral chemoreflex in humans.

Science.gov (United States)

Pfoh, Jamie R; Tymko, Michael M; Abrosimova, Maria; Boulet, Lindsey M; Foster, Glen E; Bain, Anthony R; Ainslie, Philip N; Steinback, Craig D; Bruce, Christina D; Day, Trevor A

2016-03-01

What is the central question of this study? We aimed to characterize the cardiorespiratory and cerebrovascular responses to transient and steady-state tests of the peripheral chemoreflex and to compare the hypoxic ventilatory responses (HVRs) between these tests. What is the main finding and its importance? The cardiovascular and cerebrovascular responses to transient tests were small in magnitude and short in duration. The steady-state isocapnic hypoxia test elicited a larger HVR than the transient 100% N(2) test, but the response magnitudes were correlated within individuals. The transient test of the HVR elicits fewer systemic effects than steady-state techniques and may have greater experimental utility than previously appreciated. Carotid chemoreceptors detect changes in arterial PO(2) and PCO(2), eliciting a peripheral chemoreflex (PCR). Steady-state (SS) hypoxia tests using dynamic end-tidal forcing (DEF) have been used to assess the hypoxic ventilatory response (HVR) but may be confounded by concomitant systemic effects. Transient tests of the PCR have also been developed but are not widely used, nor have the cardiovascular and cerebrovascular responses been characterized. We characterized the cardiorespiratory and cerebrovascular responses to transient tests of the PCR and compared the HVR between transient and SS-DEF tests. We hypothesized that the cardiovascular and cerebrovascular responses to the transient tests would be minimal and that the respiratory responses elicited from the transient and SS-DEF tests would be different in magnitude and not well correlated within individuals. Participants underwent five consecutive trials of two transient tests [three-breath 100% N(2) (TT-N(2)) and a single-breath 13% CO(2), in air] and two 10 min SS-DEF tests [isocapnic (SS-ISO) and poikilocapnic (SS-POI) hypoxia]. In response to the transient tests, heart rate, mean arterial pressure and the middle and posterior cerebral artery blood velocity increased (all P

Importance sampling large deviations in nonequilibrium steady states. I

Science.gov (United States)

Ray, Ushnish; Chan, Garnet Kin-Lic; Limmer, David T.

2018-03-01

Large deviation functions contain information on the stability and response of systems driven into nonequilibrium steady states and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult because by construction they depend on exponentially rare events. In this first paper of a series, we evaluate different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We illustrate some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.

Importance sampling large deviations in nonequilibrium steady states. I.

Science.gov (United States)

Ray, Ushnish; Chan, Garnet Kin-Lic; Limmer, David T

2018-03-28

Large deviation functions contain information on the stability and response of systems driven into nonequilibrium steady states and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult because by construction they depend on exponentially rare events. In this first paper of a series, we evaluate different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We illustrate some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.

Molecular potentials and relaxation dynamics

International Nuclear Information System (INIS)

Karo, A.M.

1981-01-01

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X 1 Σ + and a 3 Σ + states of LiH, NaH, KH, RbH, and CsH and the X 2 Σ + states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm -1 over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500 0 K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy

A novel multivariate STeady-state index during general ANesthesia (STAN).

Science.gov (United States)

Castro, Ana; de Almeida, Fernando Gomes; Amorim, Pedro; Nunes, Catarina S

2017-08-01

The assessment of the adequacy of general anesthesia for surgery, namely the nociception/anti-nociception balance, has received wide attention from the scientific community. Monitoring systems based on the frontal EEG/EMG, or autonomic state reactions (e.g. heart rate and blood pressure) have been developed aiming to objectively assess this balance. In this study a new multivariate indicator of patients' steady-state during anesthesia (STAN) is proposed, based on wavelet analysis of signals linked to noxious activation. A clinical protocol was designed to analyze precise noxious stimuli (laryngoscopy/intubation, tetanic, and incision), under three different analgesic doses; patients were randomized to receive either remifentanil 2.0, 3.0 or 4.0 ng/ml. ECG, PPG, BP, BIS, EMG and [Formula: see text] were continuously recorded. ECG, PPG and BP were processed to extract beat-to-beat information, and [Formula: see text] curve used to estimate the respiration rate. A combined steady-state index based on wavelet analysis of these variables, was applied and compared between the three study groups and stimuli (Wilcoxon signed ranks, Kruskal-Wallis and Mann-Whitney tests). Following institutional approval and signing the informed consent thirty four patients were enrolled in this study (3 excluded due to signal loss during data collection). The BIS index of the EEG, frontal EMG, heart rate, BP, and PPG wave amplitude changed in response to different noxious stimuli. Laryngoscopy/intubation was the stimulus with the more pronounced response [Formula: see text]. These variables were used in the construction of the combined index STAN; STAN responded adequately to noxious stimuli, with a more pronounced response to laryngoscopy/intubation (18.5-43.1 %, [Formula: see text]), and the attenuation provided by the analgesic, detecting steady-state periods in the different physiological signals analyzed (approximately 50 % of the total study time). A new multivariate approach for

Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro

1986-01-01

Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Bresme, F.; Armstrong, J.

2014-01-01

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation

Volume of the steady-state space of financial flows in a monetary stock-flow-consistent model

Science.gov (United States)

Hazan, Aurélien

2017-05-01

We show that a steady-state stock-flow consistent macro-economic model can be represented as a Constraint Satisfaction Problem (CSP). The set of solutions is a polytope, which volume depends on the constraints applied and reveals the potential fragility of the economic circuit, with no need to study the dynamics. Several methods to compute the volume are compared, inspired by operations research methods and the analysis of metabolic networks, both exact and approximate. We also introduce a random transaction matrix, and study the particular case of linear flows with respect to money stocks.

Diffusion-driven steady states of the Z-pinch

International Nuclear Information System (INIS)

Lehnert, B.

1988-01-01

Steady states of a Z-pinch where no electric field is imposed along the pinch axis by external means are investigated. In this case, diffusion-driven states become possible when imposed volume sources of particles and heat drive a radial diffusion velocity that, in its turn, generates the electric plasma current. The particle sources can be from pellet injection or a neutral gas blanket, and the heat sources provided by thermonuclear reactions or auxiliary heating. The present analysis and associated kinetic considerations indicate that steady diffusion-driven operation should become possible for certain classes of plasma profiles, without running into singularity problems at the pinch axis. Such operation leads to higher axial currents in a Z-pinch without an axial magnetic field than in a tokamaklike case under similar plasma conditions. The technical difficulty in realizing a volume distribution of particle sinks introduces certain constraints on the plasma and current profiles. This fact has to be taken into account in a stability analysis. Neoclassical or anomalous diffusion will increase the diffusion velocity of the plasma but is not expected to affect the main physical features of the present results

Dynamics of molecular superrotors in an external magnetic field

International Nuclear Information System (INIS)

Korobenko, Aleksey; Milner, Valery

2015-01-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin–rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation. (paper)

Molecular states of HeH/sup +/. Energies and dynamical couplings

Energy Technology Data Exchange (ETDEWEB)

Macias, A.; Riera, A.; Yanez, M.

1983-01-01

We complete the molecular results reported in a previous paper by presenting additional energies (for /sup 1,3/..sigma.. states) and radial couplings (between '..sigma.. states) of the HeH/sup +/ system. These results are needed to treat elastic and inelastic charge-exchange processes when full account is taken of momentum-transfer problems. We also present a formalism to calculate radial couplings between wave functions computed with the use of different variational methods and basis sets. The detailed form of the radial couplings is discussed and related to the Barat-Lichten correlation diagram. The effect of using finite basis sets in calculatig degenerate molecular energies is also discussed.

Molecular dynamics simulation of propagating cracks

Science.gov (United States)

Mullins, M.

1982-01-01

Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

Molecular stopwatches, cogwheels and ``spinflakes'': studying the dynamics of molecular superrotors

Science.gov (United States)

Korobenko, Aleksey; Milner, Alexander; Hepburn, John; Milner, Valery

2015-05-01

Using the technique of an optical centrifuge, we excite diatomic molecules to ultrafast synchronous rotation. Femtosecond velocity-map imaging allows us to visualize and study the coherent dynamics of molecular superrotors under field free conditions and in external magnetic field. We demonstrate that when the created rotational wave packet is narrow, its free evolution is nondispersing and follows the motion of a classically rotating dumbbell or a hand of the smallest natural stopwatch. For wider rotational distributions, we observe the breakdown of classical rotation, when a dumbbell shape changes to that of a ``quantum cogwheel'' - a molecular state simultaneously aligned along multiple direction. Our measurements in external magnetic field reveal other peculiar aspects of the rich dynamics of molecular superrotors. The rotation of a non-magnetic molecule interacts with the applied field only weakly, giving rise to slow precession of the molecular angular momentum around the field direction. In contrast, the electronic spin of a paramagnetic superrotor mediates this interaction, causing the initial disk-like angular distribution to split into several spatial components, each precessing with its own frequency determined by the spin projection.

Interfacial binding of cutinase rather than its catalytic activity determines the steady state interfacial tension during oil drop lipid hydrolysis.

Science.gov (United States)

Flipsen, J A; van Schaick, M A; Dijkman, R; van der Hijden, H T; Verheij, H M; Egmond, M R

1999-02-01

Hydrolysis of triglycerides by cutinase from Fusarium solani pisi causes in oil drop tensiometer experiments a decrease of the interfacial tension. A series of cutinase variants with amino acid substitutions at its molecular surface yielded different values of the steady state interfacial tension. This tension value poorly correlated with the specific activity as such nor with the total activity (defined as the specific activity multiplied by the amount of enzyme bound) of the cutinase variants. Moreover, it appeared that at activity levels above 15% of that of wild type cutinase the contribution of hydrolysis to the decrease of the tension is saturating. A clear positive correlation was found between the interfacial tension plateau value and the interfacial binding of cutinase, as determined with attenuated total reflection Fourier transformed infrared spectroscopy (ATR-FTIR). These results indicate that the interfacial steady state level is not determined by the rate of hydrolysis, but mainly by the interfacial binding of cutinase.

Electron-nuclear corellations for photoinduced dynamics in molecular dimers

Science.gov (United States)

Kilin, Dmitri S.; Pereversev, Yuryi V.; Prezhdo, Oleg V.

2003-03-01

Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by dynamic reorganization of of inter- and intra- molecular nuclear configuration modelled by quantized nuclear degree of freedom [1]. The dynamics of the electronic population and nuclear coherence is analyzed with help of both numerical solution of the chain of coupled differential equations for mean coordinate, population inversion, electronic-vibrational correlation etc.[2] and by propagating the Gaussian wavepackets in relevant adiabatic potentials. Intriguing results were obtained in the approximation of small energy difference and small change of nuclear equilibrium configuration for excited electronic states. In the limiting case of resonance between electronic states energy difference and frequency of the nuclear mode these results have been justified by comparison to exactly solvable Jaynes-Cummings model. It has been found that the photoinduced processes in dimer are arranged according to their time scales:(i) fast scale of nuclear motion,(ii) intermediate scale of dynamical redistribution of electronic population between excited states as well as growth and dynamics of electronic -nuclear correlation,(iii) slow scale of electronic population approaching to the quasiequilibrium distribution, decay of electronic-nuclear correlation, and diminishing the amplitude of mean coordinate oscillations, accompanied by essential growth of the nuclear coordinate dispersion associated with the overall nuclear wavepacket width. Demonstrated quantum-relaxational features of photoinduced vibronic dinamical processess in molecular dimers are obtained by simple method, applicable to large biological systems with many degrees of freedom. [1] J. A. Cina, D. S. Kilin, T. S. Humble, J. Chem. Phys. (2003) in press. [2] O. V. Prezhdo, J. Chem. Phys. 117, 2995 (2002).

Accelerated molecular dynamics methods: introduction and recent developments

Energy Technology Data Exchange (ETDEWEB)

Uberuaga, Blas Pedro [Los Alamos National Laboratory; Voter, Arthur F [Los Alamos National Laboratory; Perez, Danny [Los Alamos National Laboratory; Shim, Y [UNIV OF TOLEDO; Amar, J G [UNIV OF TOLEDO

2009-01-01

A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usually involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) [10, 19, 23] to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what

Accelerated molecular dynamics methods: introduction and recent developments

International Nuclear Information System (INIS)

Uberuaga, Blas Pedro; Voter, Arthur F.; Perez, Danny; Shim, Y.; Amar, J.G.

2009-01-01

A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usually involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) (10, 19, 23) to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what

Comparison of pulsed three-dimensional CEST acquisition schemes at 7 tesla : steady state versus pseudosteady state

NARCIS (Netherlands)

Khlebnikov, Vitaly; Geades, Nicolas; Klomp, DWJ; Hoogduin, Hans; Gowland, Penny; Mougin, Olivier

PURPOSE: To compare two pulsed, volumetric chemical exchange saturation transfer (CEST) acquisition schemes: steady state (SS) and pseudosteady state (PS) for the same brain coverage, spatial/spectral resolution and scan time. METHODS: Both schemes were optimized for maximum sensitivity to amide

Linear analysis near a steady-state of biochemical networks: control analysis, correlation metrics and circuit theory

Directory of Open Access Journals (Sweden)

Qian Hong

2008-05-01

Full Text Available Abstract Background: Several approaches, including metabolic control analysis (MCA, flux balance analysis (FBA, correlation metric construction (CMC, and biochemical circuit theory (BCT, have been developed for the quantitative analysis of complex biochemical networks. Here, we present a comprehensive theory of linear analysis for nonequilibrium steady-state (NESS biochemical reaction networks that unites these disparate approaches in a common mathematical framework and thermodynamic basis. Results: In this theory a number of relationships between key matrices are introduced: the matrix A obtained in the standard, linear-dynamic-stability analysis of the steady-state can be decomposed as A = SRT where R and S are directly related to the elasticity-coefficient matrix for the fluxes and chemical potentials in MCA, respectively; the control-coefficients for the fluxes and chemical potentials can be written in terms of RT BS and ST BS respectively where matrix B is the inverse of A; the matrix S is precisely the stoichiometric matrix in FBA; and the matrix eAt plays a central role in CMC. Conclusion: One key finding that emerges from this analysis is that the well-known summation theorems in MCA take different forms depending on whether metabolic steady-state is maintained by flux injection or concentration clamping. We demonstrate that if rate-limiting steps exist in a biochemical pathway, they are the steps with smallest biochemical conductances and largest flux control-coefficients. We hypothesize that biochemical networks for cellular signaling have a different strategy for minimizing energy waste and being efficient than do biochemical networks for biosynthesis. We also discuss the intimate relationship between MCA and biochemical systems analysis (BSA.

External heating and current drive source requirements towards steady-state operation in ITER

Science.gov (United States)

Poli, F. M.; Kessel, C. E.; Bonoli, P. T.; Batchelor, D. B.; Harvey, R. W.; Snyder, P. B.

2014-07-01

Steady state scenarios envisaged for ITER aim at optimizing the bootstrap current, while maintaining sufficient confinement and stability to provide the necessary fusion yield. Non-inductive scenarios will need to operate with internal transport barriers (ITBs) in order to reach adequate fusion gain at typical currents of 9 MA. However, the large pressure gradients associated with ITBs in regions of weak or negative magnetic shear can be conducive to ideal MHD instabilities, reducing the no-wall limit. The E × B flow shear from toroidal plasma rotation is expected to be low in ITER, with a major role in the ITB dynamics being played by magnetic geometry. Combinations of heating and current drive (H/CD) sources that sustain reversed magnetic shear profiles throughout the discharge are the focus of this work. Time-dependent transport simulations indicate that a combination of electron cyclotron (EC) and lower hybrid (LH) waves is a promising route towards steady state operation in ITER. The LH forms and sustains expanded barriers and the EC deposition at mid-radius freezes the bootstrap current profile stabilizing the barrier and leading to confinement levels 50% higher than typical H-mode energy confinement times. Using LH spectra with spectrum centred on parallel refractive index of 1.75-1.85, the performance of these plasma scenarios is close to the ITER target of 9 MA non-inductive current, global confinement gain H98 = 1.6 and fusion gain Q = 5.

Steady State and Time-Resolved Fluorescence Dynamics of Triphenylamine Based Oligomers with Phenylene/Thiophene/Furan in Solvents

International Nuclear Information System (INIS)

Qi, Zeng; Ying-Liang, Liu; Kang, Meng; Xiang-Jie, Zhao; Shu-Feng, Wang; Qi-Huang, Gong

2009-01-01

We investigate the photo-physical properties of a series of triphenylamine-based oligomers by steady-state and picosecond transient fluorescence measurements in solvents. The oligomers are composed alternatively with triphenylamine and phenylene/thiophene/furan group, bridged by vinyl group (PNB/PNT/PNF). Their fluorescence spectra show bathochromic phenomenon with solvent polarity and viscosity increasing. The fluorescence decays are bi-exponential for PNB and PNT, and tri-exponential for PNF in THF and aniline. The strong viscosity dependence suggests conformational relaxation along the PNF chain after photo excitation. (condensed matter: electronicstructure, electrical, magnetic, and opticalproperties)

Conformation analysis of trehalose. Molecular dynamics simulation and molecular mechanics

International Nuclear Information System (INIS)

Donnamaira, M.C.; Howard, E.I.; Grigera, J.R.

1992-09-01

Conformational analysis of the disaccharide trehalose is done by molecular dynamics and molecular mechanics. In spite of the different force fields used in each case, comparison between the molecular dynamics trajectories of the torsional angles of glycosidic linkage and energy conformational map shows a good agreement between both methods. By molecular dynamics it is observed a moderate mobility of the glycosidic linkage. The demands of computer time is comparable in both cases. (author). 6 refs, 4 figs

Three-dimensional stellarator equilibrium as an ohmic steady state

International Nuclear Information System (INIS)

Park, W.; Monticello, D.A.; Strauss, H.; Manickam, J.

1985-07-01

A stable three-dimensional stellarator equilibrium can be obtained numerically by a time-dependent relaxation method using small values of dissipation. The final state is an ohmic steady state which approaches an ohmic equilibrium in the limit of small dissipation coefficients. We describe a method to speed up the relaxation process and a method to implement the B vector . del p = 0 condition. These methods are applied to obtain three-dimensional heliac equilibria using the reduced heliac equations

Comparison of Steady-State SVC Models in Load Flow Calculations

DEFF Research Database (Denmark)

Chen, Peiyuan; Chen, Zhe; Bak-Jensen, Birgitte

2008-01-01

This paper compares in a load flow calculation three existing steady-state models of static var compensator (SVC), i.e. the generator-fixed susceptance model, the total susceptance model and the firing angle model. The comparison is made in terms of the voltage at the SVC regulated bus, equivalent...... SVC susceptance at the fundamental frequency and the load flow convergence rate both when SVC is operating within and on the limits. The latter two models give inaccurate results of the equivalent SVC susceptance as compared to the generator model due to the assumption of constant voltage when the SVC...... is operating within the limits. This may underestimate or overestimate the SVC regulating capability. Two modified models are proposed to improve the SVC regulated voltage according to its steady-state characteristic. The simulation results of the two modified models show the improved accuracy...

NUMEL: a computer aided design suite for the assessment of the steady state, static/dynamic stability and transient responses of nuclear steam generators

International Nuclear Information System (INIS)

Rowe, D.; Lightfoot, P.

1988-02-01

NUMEL is a computer aided design suite for the assessment of the steady state, static/dynamic stability and transient responses of nuclear steam generators. The equations solved are those of a monotube coflow or counterflow heat exchanger. The advantages of NUMEL are its fast execution speed, robustness, extensive validation and flexibility coupled with ease of use. The code can simultaneously model up to four separate sections (e.g. reheater, HP boiler). This document is a user manual and describes in detail the running of the NUMEL suite. In addition, a discussion is presented of the necessary approximations involved in representing a serpentine or helical AGR boiler as a monotube counterflow heat exchanger. To date, NUMEL has been applied to the modelling of AGR, Fast Reactor and once through Magnox and conventional boilers. Other versions of the code are available for specialist applications, e.g. Magnox and conventional recirculation boilers. (author)

Application of piezodetectors for diagnostics of pulsed and quasi-steady-state plasma streams

Energy Technology Data Exchange (ETDEWEB)

Bandura, A.N.; Chebotarev, V.V.; Garkusha, I.E.; Tereshin, V.I.; Ladygina, M.S. [NSC KIPT, Kharkov (Ukraine). Inst. of Plasma Physics

2006-04-15

The paper reports on studies of the plasma streams generated by two experimental devices: the quasi-steady-state plasma accelerator (QSPA) Kh-50 and the pulsed plasma gun PROSVET. The radial distributions of the plasma pressure for different times and varied distances from the accelerator output have been used for investigation of the plasma stream dynamics and study the plasma compression in the focus region for different operational regimes of plasma accelerators. In experiments for the application of pulsed plasma streams for surface modification of different industrial steels, optimal regimes of surface processing have been chosen on the basis of the plasma pressure measurements. Examples of application of the piezodetectors in simulation experiments on plasma surface interaction under high heat loads are presented.

Application of piezodetectors for diagnostics of pulsed and quasi-steady-state plasma streams

International Nuclear Information System (INIS)

Bandura, A.N.; Chebotarev, V.V.; Garkusha, I.E.; Tereshin, V.I.; Ladygina, M.S.

2006-01-01

The paper reports on studies of the plasma streams generated by two experimental devices: the quasi-steady-state plasma accelerator (QSPA) Kh-50 and the pulsed plasma gun PROSVET. The radial distributions of the plasma pressure for different times and varied distances from the accelerator output have been used for investigation of the plasma stream dynamics and study the plasma compression in the focus region for different operational regimes of plasma accelerators. In experiments for the application of pulsed plasma streams for surface modification of different industrial steels, optimal regimes of surface processing have been chosen on the basis of the plasma pressure measurements. Examples of application of the piezodetectors in simulation experiments on plasma surface interaction under high heat loads are presented

Comparing Non-Steady State Emissions under Start-Up and Shut-Down Operating Conditions with Steady State Emissions for Several Industrial Sectors: A Literature Review

Directory of Open Access Journals (Sweden)

Juwairia Obaid

2017-02-01

Full Text Available This study investigates the emissions of various industrial facilities under start-up, shut-down, and normal operations. The industries that have been investigated include power and/or heat generation, energy-from-waste generation, nuclear power generation, sulphuric acid production, ethylene production, petrochemical production, and waste incineration. The study investigated multiple facilities worldwide for each of these industrial categories. The different potential contaminants characteristic of each industry type have been investigated and the emissions of these contaminants under non-steady state have been compared to the steady state emissions. Where available, trends have been developed to identify the circumstances, i.e., the industrial sector and contaminant, under which the assessment and consideration of emissions from start-up and shut-down events is necessary for each industry. These trends differ by industrial sector and contaminant. For example, the study shows that sulphur dioxide (SO2 emissions should be assessed for the start-up operations of sulphuric acid production plants, but may not need to be assessed for the start-up operations of a conventional power generation facility. The trends developed as part of this research paper will help air permit applicants to effectively allocate their resources when assessing emissions related to non-steady state operations. Additionally, it will ensure that emissions are assessed for the worst-case scenario. This is especially important when emissions under start-up and shut-down operations have the potential to exceed enforceable emission limits. Thus, assessing emissions for the worst-case scenario can help in preventing the emissions from adversely impacting public health and the environment.

Quantum molecular dynamics of warm dense iron and a five-phase equation of state

Science.gov (United States)

Sjostrom, Travis; Crockett, Scott

2018-05-01

Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7 -30 g/cm 3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014), 10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.

Nanoscale steady-state temperature gradients within polymer nanocomposites undergoing continuous-wave photothermal heating from gold nanorods.

Science.gov (United States)

Maity, Somsubhra; Wu, Wei-Chen; Tracy, Joseph B; Clarke, Laura I; Bochinski, Jason R

2017-08-17

Anisotropically-shaped metal nanoparticles act as nanoscale heaters via excitation of a localized surface plasmon resonance, utilizing a photothermal effect which converts the optical energy into local heat. Steady-state temperatures within a polymer matrix embedded with gold nanorods undergoing photothermal heating using continuous-wave excitation are measured in the immediate spatial vicinity of the nanoparticle (referred to as the local temperature) from observing the rate of physical rotation of the asymmetric nanoparticles within the locally created polymer melt. Average temperatures across the entire (mostly solid) sample (referred to as the global temperature) are simultaneously observed using a fluorescence method from randomly dispersed molecular emitters. Comparing these two independent measurements in films having varying concentrations of nanorods reveals the interplay between the local and global temperatures, clearly demonstrating the capability of these material samples to sustain large steady-state spatial temperature gradients when experiencing continuous-wave excitation photothermal heating. These results are discussed quantitatively. Illustrative imaging studies of nanofibers under photothermal heating also support the presence of a large temperature gradient. Photothermal heating in this manner has potential utility in creating unique thermal processing conditions for outcomes such as driving chemical reactions, inducing crystallinity changes, or enhancing degradation processes in a manner unachievable by conventional heating methods.

A steady-state fluid model of the coaxial plasma gun

International Nuclear Information System (INIS)

Herziger, G.; Krompholz, H.; Schneider, W.; Schoenbach, K.

1979-01-01

The plasma layer in a coaxial plasma gun is considered as a shock front driven by expanding magnetic fields. Analytical steady-state solutions of the fluid equations yield the plasma properties, allowing the scaling of plasma focus devices. (Auth.)

Development of repetitive railgun pellet accelerator and steady-state pellet supply system

International Nuclear Information System (INIS)

Oda, Y.; Onozuka, M.; Azuma, K.; Kasai, S.; Hasegawa, K.

1995-01-01

A railgun system for repetitive high-speed pellet acceleration and steady-state pellet supply system has been developed and investigated. Using a 2m-long railgun system, the hydrogen pellet was accelerated to 2.6km/sec by the supplied energy of 1.7kJ. It is expected that the hydrogen pellet can be accelerated to 3km/sec using the present pneumatic pellet accelerator and a 2m-long augment railgun. Screw-driven hydrogen-isotope filament extruding system has been fabricated and will be tested to examine its applicability to the steady-state extrusion of the solid hydrogen-isotope filament

Development of repetitive railgun pellet accelerator and steady-state pellet supply system

Energy Technology Data Exchange (ETDEWEB)

Oda, Y.; Onozuka, M.; Azuma, K. [Mitsubishi Heavy Industries, Ltd., Kobe (Japan); Kasai, S.; Hasegawa, K. [Japan Atomic Energy Research Inst., Naka (Japan)

1995-12-31

A railgun system for repetitive high-speed pellet acceleration and steady-state pellet supply system has been developed and investigated. Using a 2m-long railgun system, the hydrogen pellet was accelerated to 2.6km/sec by the supplied energy of 1.7kJ. It is expected that the hydrogen pellet can be accelerated to 3km/sec using the present pneumatic pellet accelerator and a 2m-long augment railgun. Screw-driven hydrogen-isotope filament extruding system has been fabricated and will be tested to examine its applicability to the steady-state extrusion of the solid hydrogen-isotope filament.

Local wettability reversal during steady-state two-phase flow in porous media.

Science.gov (United States)

Sinha, Santanu; Grøva, Morten; Ødegården, Torgeir Bryge; Skjetne, Erik; Hansen, Alex

2011-09-01

We study the effect of local wettability reversal on remobilizing immobile fluid clusters in steady-state two-phase flow in porous media. We consider a two-dimensional network model for a porous medium and introduce a wettability alteration mechanism. A qualitative change in the steady-state flow patterns, destabilizing the percolating and trapped clusters, is observed as the system wettability is varied. When capillary forces are strong, a finite wettability alteration is necessary to move the system from a single-phase to a two-phase flow regime. When both phases are mobile, we find a linear relationship between fractional flow and wettability alteration.

An equation oriented approach to steady state flowsheeting of methanol synthesis loop

International Nuclear Information System (INIS)

Fathikalajahi, J.; Baniadam, M.; Rahimpour, M.R.

2008-01-01

An equation-oriented approach was developed for steady state flowsheeting of a commercial methanol plant. The loop consists of fixed bed reactor, flash separator, preheater, coolers, and compressor. For steady sate flowsheeting of the plant mathematical model of reactor and other units are needed. Reactor used in loop is a Lurgi type and its configuration is rather complex. Previously reactor and flash separator are modeled as two important units of plant. The model is based on mass and energy balances in each equipment and utilizing some auxiliary equations such as rate of reaction and thermodynamics model for activity coefficients of liquid. In order to validate the mathematical model for the synthesis loop, some simulation data were performed using operating conditions and characteristics of the commercial plant. The good agreement between the steady state simulation results and the plant data shows the validity of the model

Coagulation profile of children with sickle cell anemia in steady state ...

African Journals Online (AJOL)

Background: Sickle cell anemia is associated with a hypercoagulable state that may lead to alterations in a coagulation profile. Measurements of coagulation factors are known to have some predictive value for clinical outcome. Objectives: To determine the coagulation profile of children with SCA in steady state and crisis ...

Indirect MRI of 17 o-labeled water using steady-state sequences: Signal simulation and preclinical experiment.

Science.gov (United States)

Kudo, Kohsuke; Harada, Taisuke; Kameda, Hiroyuki; Uwano, Ikuko; Yamashita, Fumio; Higuchi, Satomi; Yoshioka, Kunihiro; Sasaki, Makoto

2018-05-01

Few studies have been reported for T 2 -weighted indirect 17 O imaging. To evaluate the feasibility of steady-state sequences for indirect 17 O brain imaging. Signal simulation, phantom measurements, and prospective animal experiments were performed in accordance with the institutional guidelines for animal experiments. Signal simulations of balanced steady-state free precession (bSSFP) were performed for concentrations of 17 O ranging from 0.037-1.600%. Phantom measurements with concentrations of 17 O water ranging from 0.037-1.566% were also conducted. Six healthy beagle dogs were scanned with intravenous administration of 20% 17 O-labeled water (1 mL/kg). Dynamic 3D-bSSFP scans were performed at 3T MRI. 17 O-labeled water was injected 60 seconds after the scan start, and the total scan duration was 5 minutes. Based on the result of signal simulation and phantom measurement, signal changes in the beagle dogs were measured and converted into 17 O concentrations. The 17 O concentrations were averaged for every 15 seconds, and compared to the baseline (30-45 sec) with Dunnett's multiple comparison tests. Signal simulation revealed that the relationships between 17 O concentration and the natural logarithm of relative signals were linear. The intraclass correlation coefficient between relative signals in phantom measurement and signal simulations was 0.974. In the animal experiments, significant increases in 17 O concentration (P O. At the end of scanning, mean respective 17 O concentrations of 0.084 ± 0.026%, 0.117 ± 0.038, 0.082 ± 0.037%, and 0.049 ± 0.004% were noted for the cerebral cortex, cerebellar cortex, cerebral white matter, and ventricle. Dynamic steady-state sequences were feasible for indirect 17 O imaging, and absolute quantification was possible. This method can be applied for the measurement of permeability and blood flow in the brain, and for kinetic analysis of cerebrospinal fluid. 2 Technical Efficacy: Stage 1 J. Magn. Reson

Determination of the Steady State Leakage Current in Structures with Ferroelectric Ceramic Films

Science.gov (United States)

Podgornyi, Yu. V.; Vorotilov, K. A.; Sigov, A. S.

2018-03-01

Steady state leakage currents have been investigated in capacitor structures with ferroelectric solgel films of lead zirconate titanate (PZT) formed on silicon substrates with a lower Pt electrode. It is established that Pt/PZT/Hg structures, regardless of the PZT film thickness, are characterized by the presence of a rectifying contact similar to p-n junction. The steady state leakage current in the forward direction increases with a decrease in the film thickness and is determined by the ferroelectric bulk conductivity.

Plasma flow reactor for steady state monitoring of physical and chemical processes at high temperatures.

Science.gov (United States)

Koroglu, Batikan; Mehl, Marco; Armstrong, Michael R; Crowhurst, Jonathan C; Weisz, David G; Zaug, Joseph M; Dai, Zurong; Radousky, Harry B; Chernov, Alex; Ramon, Erick; Stavrou, Elissaios; Knight, Kim; Fabris, Andrea L; Cappelli, Mark A; Rose, Timothy P

2017-09-01

We present the development of a steady state plasma flow reactor to investigate gas phase physical and chemical processes that occur at high temperature (1000 flow injector). We have modeled the system using computational fluid dynamics simulations that are bounded by measured temperatures. In situ line-of-sight optical emission and absorption spectroscopy have been used to determine the structures and concentrations of molecules formed during rapid cooling of reactants after they pass through the plasma. Emission spectroscopy also enables us to determine the temperatures at which these dynamic processes occur. A sample collection probe inserted from the open end of the reactor is used to collect condensed materials and analyze them ex situ using electron microscopy. The preliminary results of two separate investigations involving the condensation of metal oxides and chemical kinetics of high-temperature gas reactions are discussed.

DyNet: visualization and analysis of dynamic molecular interaction networks.

Science.gov (United States)

Goenawan, Ivan H; Bryan, Kenneth; Lynn, David J

2016-09-01

: The ability to experimentally determine molecular interactions on an almost proteome-wide scale under different conditions is enabling researchers to move from static to dynamic network analysis, uncovering new insights into how interaction networks are physically rewired in response to different stimuli and in disease. Dynamic interaction data presents a special challenge in network biology. Here, we present DyNet, a Cytoscape application that provides a range of functionalities for the visualization, real-time synchronization and analysis of large multi-state dynamic molecular interaction networks enabling users to quickly identify and analyze the most 'rewired' nodes across many network states. DyNet is available at the Cytoscape (3.2+) App Store (http://apps.cytoscape.org/apps/dynet). david.lynn@sahmri.com Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

Post-CHF heat transfer during steady-state and transient conditions

International Nuclear Information System (INIS)

Fung, K.K.

1978-06-01

This review extends previous reviews of steady-state post-CHF literature by Groeneveld, Gardiner, and Fung by including more recent data. A review of the literature on transient post-CHF data is also included by extending the work of Yadigaroglu

Paracetamol decreases steady-state exposure to lamotrigine by induction of glucuronidation in healthy subjects

DEFF Research Database (Denmark)

Gastrup, Sandra; Stage, Tore Bjerregaard; Fruekilde, Palle Bach Nielsen

2016-01-01

AIM: Patients receiving lamotrigine therapy frequently use paracetamol concomitantly. While one study suggests a possible, clinically relevant drug-drug interaction, practical recommendations of the concomitant use are inconsistent. We performed a systematic pharmacokinetic study in healthy...... volunteers to quantify the effect of 4-day treatment of paracetamol on the metabolism of steady-state lamotrigine. METHODS: Twelve healthy, male volunteers participated in an open-label, sequential interaction study. Lamotrigine was titrated to steady state (100 mg daily) over 36 days, and blood and urine...... sampling was performed in a non-randomised order with and without paracetamol (1 g four times daily). The primary endpoint was change in steady-state area under the plasma concentration-time curve of lamotrigine. Secondary endpoints were changes in total apparent oral clearance, renal clearance...

Distraction task rather than focal attention modulates gamma activity associated with auditory steady-state responses (ASSRs)

DEFF Research Database (Denmark)

Griskova-Bulanova, Inga; Ruksenas, Osvaldas; Dapsys, Kastytis

2011-01-01

To explore the modulation of auditory steady-state response (ASSR) by experimental tasks, differing in attentional focus and arousal level.......To explore the modulation of auditory steady-state response (ASSR) by experimental tasks, differing in attentional focus and arousal level....

Steady state solution of the Poisson-Nernst-Planck equations

International Nuclear Information System (INIS)

Golovnev, A.; Trimper, S.

2010-01-01

The exact steady state solution of the Poisson-Nernst-Planck equations (PNP) is given in terms of Jacobi elliptic functions. A more tractable approximate solution is derived which can be used to compare the results with experimental observations in binary electrolytes. The breakdown of the PNP for high concentration and high applied voltage is discussed.

Molecular dynamics studies of crystalline nucleation in one-component Yukawa plasmas

International Nuclear Information System (INIS)

Ravelo, R.; Hammerberg, J.E.; Holian, B.L.

1992-01-01

We report on molecular dynamics studies of one-component Yukawa plasmas undergoing rapid quenches from a fluid state with a Coulomb parameter Γ = 40 to solid states in the range 350 < Γ < 800. The detailed dynamical structure of ordering appears more complicated than results from classical theories of nucleation, with planar formation being observed before fully 3-dimensional ordering appears

Spatial variability of steady-state infiltration into a two-layer soil system on burned hillslopes

Science.gov (United States)

Kinner, D.A.; Moody, J.A.

2010-01-01

Rainfall-runoff simulations were conducted to estimate the characteristics of the steady-state infiltration rate into 1-m2 north- and south-facing hillslope plots burned by a wildfire in October 2003. Soil profiles in the plots consisted of a two-layer system composed of an ash on top of sandy mineral soil. Multiple rainfall rates (18.4-51.2 mm h-1) were used during 14 short-duration (30 min) and 2 long-duration simulations (2-4 h). Steady state was reached in 7-26 min. Observed spatially-averaged steady-state infiltration rates ranged from 18.2 to 23.8 mm h-1 for north-facing and from 17.9 to 36.0 mm h-1 for south-facing plots. Three different theoretical spatial distribution models of steady-state infiltration rate were fit to the measurements of rainfall rate and steady-state discharge to provided estimates of the spatial average (19.2-22.2 mm h-1) and the coefficient of variation (0.11-0.40) of infiltration rates, overland flow contributing area (74-90% of the plot area), and infiltration threshold (19.0-26 mm h-1). Tensiometer measurements indicated a downward moving pressure wave and suggest that infiltration-excess overland flow is the runoff process on these burned hillslope with a two-layer system. Moreover, the results indicate that the ash layer is wettable, may restrict water flow into the underlying layer, and increase the infiltration threshold; whereas, the underlying mineral soil, though coarser, limits the infiltration rate. These results of the spatial variability of steady-state infiltration can be used to develop physically-based rainfall-runoff models for burned areas with a two-layer soil system. ?? 2010 Elsevier B.V.

MARS input data for steady-state calculation of ATLAS

International Nuclear Information System (INIS)

Park, Hyun Sik; Euh, D. J.; Choi, K. Y.; Kwon, T. S.; Jeong, J. J.; Baek, W. P.

2004-12-01

An integral effect test loop for Pressurized Water Reactors (PWRs), the ATLAS (Advanced Thermal-hydraulic Test Loop for Accident Simulation), is under construction by Thermal-Hydraulics Safety Research Division in Korea Atomic Energy Research Institute (KAERI). This report includes calculation sheets of the input for the best-estimate system analysis code, the MARS code, based on the ongoing design features of ATLAS. The ATLAS facility has been designed to have the length scale of 1/2 and area scale of 1/144 compared with the reference plant, APR1400. The contents of this report are divided into three parts: (1) core and reactor vessel, (2) steam generator and steam line, and (3) primary piping, pressurizer and reactor coolant pump. The steady-state analysis for the ATLAS facility will be performed based on these calculation sheets, and its results will be applied to the detailed design of ATLAS. Additionally, the calculation results will contribute to getting optimum test conditions and preliminary operational test conditions for the steady-state and transient experiments

Advanced control scenario of high-performance steady-state operation for JT-60 superconducting tokamak

International Nuclear Information System (INIS)

Tamai, H.; Kurita, G.; Matsukawa, M.; Urata, K.; Sakurai, S.; Tsuchiya, K.; Morioka, A.; Miura, Y.M.; Kizu, K.; Kamada, Y.; Sakasai, A.; Ishida, S.

2004-01-01

Plasma control on high-β N steady-state operation for JT-60 superconducting modification is discussed. Accessibility to high-β N exceeding the free-boundary limit is investigated with the stabilising wall of reduced-activated ferritic steel and the active feedback control of the in-vessel non-axisymmetric field coils. Taking the merit of superconducting magnet, advanced plasma control for steady-state high performance operation could be expected. (authors)

Steady-state pharmacokinetics of pravastatin in children with familial hypercholesterolaemia

NARCIS (Netherlands)

Wiersma, Heleen E.; Wiegman, Albert; Koopmans, Richard P.; Bakker, Henk D.; Kastelein, John J. P.; van Boxtel, Chris J.

2004-01-01

Objective: To determine pharmacokinetic data for pravastatin in children, since current data are insufficient in this age group. Subjects and methods: A 2-week, multiple-dose, steady-state pharmacokinetic study was carried out with pravastatin 20mg daily in 24 children with familial

Optimising performance in steady state for a supermarket refrigeration system

DEFF Research Database (Denmark)

Green, Torben; Kinnaert, Michel; Razavi-Far, Roozbeh

2012-01-01

Using a supermarket refrigeration system as an illustrative example, the paper postulates that by appropriately utilising knowledge of plant operation, the plant wide performance can be optimised based on a small set of variables. Focusing on steady state operations, the total system performance...

Iterative Observer-based Estimation Algorithms for Steady-State Elliptic Partial Differential Equation Systems

KAUST Repository

Majeed, Muhammad Usman

2017-07-19

Steady-state elliptic partial differential equations (PDEs) are frequently used to model a diverse range of physical phenomena. The source and boundary data estimation problems for such PDE systems are of prime interest in various engineering disciplines including biomedical engineering, mechanics of materials and earth sciences. Almost all existing solution strategies for such problems can be broadly classified as optimization-based techniques, which are computationally heavy especially when the problems are formulated on higher dimensional space domains. However, in this dissertation, feedback based state estimation algorithms, known as state observers, are developed to solve such steady-state problems using one of the space variables as time-like. In this regard, first, an iterative observer algorithm is developed that sweeps over regular-shaped domains and solves boundary estimation problems for steady-state Laplace equation. It is well-known that source and boundary estimation problems for the elliptic PDEs are highly sensitive to noise in the data. For this, an optimal iterative observer algorithm, which is a robust counterpart of the iterative observer, is presented to tackle the ill-posedness due to noise. The iterative observer algorithm and the optimal iterative algorithm are then used to solve source localization and estimation problems for Poisson equation for noise-free and noisy data cases respectively. Next, a divide and conquer approach is developed for three-dimensional domains with two congruent parallel surfaces to solve the boundary and the source data estimation problems for the steady-state Laplace and Poisson kind of systems respectively. Theoretical results are shown using a functional analysis framework, and consistent numerical simulation results are presented for several test cases using finite difference discretization schemes.

Progress towards Steady State on NSTX

International Nuclear Information System (INIS)

Gates, D.A.; Kessel, C.; Menard, J.; Taylor, G.; Wilson, J.R.

2005-01-01

In order to reduce recirculating power fraction to acceptable levels, the spherical torus concept relies on the simultaneous achievement of high toroidal β and high bootstrap fraction in steady state. In the last year, as a result of plasma control system improvements, the achievable plasma elongation on the National Spherical Torus Experiment (NSTX) has been raised from κ ∼ 2.1 to κ ∼ 2.6--approximately a 25% increase. This increase in elongation has lead to a doubling increase in the toroidal β for long-pulse discharges. The increase in β is associated with an increase in plasma current at nearly fixed poloidal β, which enables higher β t with nearly constant bootstrap fraction. As a result, for the first time in a spherical torus, a discharge with a plasma current of 1 MA has been sustained for 1 second. Data is presented from NSTX correlating the increase in performance with increased plasma shaping capability. In addition to improved shaping, H-modes induced during the current ramp phase of the plasma discharge have been used to reduce flux consumption during and to delay the onset of MHD instabilities. A modeled integrated scenario, which has 100% non-inductive current drive with very high toroidal β, will also be presented. The NSTX poloidal field coils are currently being modified to produce the plasma shape which is required for this scenario, which requires high triangularity ((delta) ∼ 0.8) at elevated elongation (κ ∼ 2.5). The other main requirement for steady state on NSTX is the ability to drive a fraction of the total plasma current with radio-frequency waves. The results of High Harmonic Fast Wave heating and current drive studies as well as electron Bernstein Wave emission studies will be presented

Theoretical analysis of steady state operating forces in control valves

Directory of Open Access Journals (Sweden)

Basavaraj Hubballi

2018-01-01

Full Text Available The controlling components, such as valves are used to regulate controlled fluid power. It is not always possible to calculate valve forces accurately, and with some types of valves even the existence of certain types of forces cannot be predicted with certainty. In many cases, however, the analysis can be made fairly completely and accurately. The assumption of steady state conditions is valid for the valve alone, but transient effects in the rest of the system may be large. These effects are particularly important with regard to the instability of valves, where the system may react on the valve in such a way as to make it squeal or oscillate, sometimes with large amplitude. The origin of the steady state flow force understood from a brief qualitative explanation. The following paper will summarize much of what is known about valve forces in the spool type controlling element.

Is steady-state capitalism viable? A review of the issues and an answer in the affirmative.

Science.gov (United States)

Lawn, Philip

2011-02-01

Most ecological economists believe that the transition to a steady-state economy is necessary to ensure ecological sustainability and to maximize a nation's economic welfare. While some observers agree with the necessity of the steady-state economy, they are nonetheless critical of the suggestion made by ecological economists-in particular, Herman Daly-that a steady-state economy is compatible with a capitalist system. First, they believe that steady-state capitalism is based on the untenable assumption that growth is an optional rather than in-built element of capitalism. Second, they argue that capitalist notions of efficient resource allocation are too restrictive to facilitate the transition to an "ecological" or steady-state economy. I believe these observers are outright wrong with their first criticism and, because they misunderstand Daly's vision of a steady-state economy, are misplaced with their second criticism. The nature of a capitalist system depends upon the institutional framework that supports and shapes it. Hence, a capitalist system can exist in a wide variety of forms. Unfortunately, many observers fail to recognize that the current "growth imperative" is the result of capitalist systems everywhere being institutionally designed to grow. They need not be designed this way to survive and thrive. Indeed, because continued growth is both existentially undesirable and ecologically unsustainable, redesigning capitalist systems through the introduction of Daly-like institutions would prove to be capitalism's savior. What's more, it would constitute humankind's best hope of achieving sustainable development. © 2011 New York Academy of Sciences.

Stabilizing the border steady-state solution of two interacting ...

African Journals Online (AJOL)

In this paper, we have successfully developed a feedback control which has been used to stabilize an unstable steady-state solution (0, 3.3534). This convergence has occurred when the values of the final time are 190, 200, 210 and 220 which corresponds to the scenario when the value of the step length of our simulation ...

Ideal MHD stability and performance of ITER steady-state scenarios with ITBs

Science.gov (United States)

Poli, F. M.; Kessel, C. E.; Chance, M. S.; Jardin, S. C.; Manickam, J.

2012-06-01

Non-inductive steady-state scenarios on ITER will need to operate with internal transport barriers (ITBs) in order to reach adequate fusion gain at typical currents of 9 MA. The large pressure gradients at the location of the internal barrier are conducive to the development of ideal MHD instabilities that may limit the plasma performance and may lead to plasma disruptions. Fully non-inductive scenario simulations with five combinations of heating and current drive sources are presented in this work, with plasma currents in the range 7-10 MA. For each configuration the linear, ideal MHD stability is analysed for variations of the Greenwald fraction and of the pressure peaking factor around the operating point, aiming at defining an operational space for stable, steady-state operations at optimized performance. It is shown that plasmas with lower hybrid heating and current drive maintain the minimum safety factor above 1.5, which is desirable in steady-state operations to avoid neoclassical tearing modes. Operating with moderate ITBs at 2/3 of the minor radius, these plasmas have a minimum safety factor above 2, are ideal MHD stable and reach Q ≳ 5 operating above the ideal no-wall limit.

Coherent control of long-distance steady-state entanglement in lossy resonator arrays

Science.gov (United States)

Angelakis, D. G.; Dai, L.; Kwek, L. C.

2010-07-01

We show that coherent control of the steady-state long-distance entanglement between pairs of cavity-atom systems in an array of lossy and driven coupled resonators is possible. The cavities are doped with atoms and are connected through waveguides, other cavities or fibers depending on the implementation. We find that the steady-state entanglement can be coherently controlled through the tuning of the phase difference between the driving fields. It can also be surprisingly high in spite of the pumps being classical fields. For some implementations where the connecting element can be a fiber, long-distance steady-state quantum correlations can be established. Furthermore, the maximal of entanglement for any pair is achieved when their corresponding direct coupling is much smaller than their individual couplings to the third party. This effect is reminiscent of the establishment of coherence between otherwise uncoupled atomic levels using classical coherent fields. We suggest a method to measure this entanglement by analyzing the correlations of the emitted photons from the array and also analyze the above results for a range of values of the system parameters, different network geometries and possible implementation technologies.

Producing a steady-state population inversion

International Nuclear Information System (INIS)

Richards, R.K.; Griffin, D.C.

1986-03-01

An observed steady-state transition at 17.5 nm is identified as the 2p 5 3s3p 4 S/sub 3/2/ → 2p 6 3p 2 P/sub 3/2/ transition in Na-like aluminum. The upper level is populated by electron inner shell ionization of metastable Mg-like aluminum. From the emission intensity, the rate coefficient for populating the upper level is calculated to be approximately 5 x 10 -10 ) cm 3 /sec. Since the upper level is quasimetastable with a lifetime 22 times longer than the lower level, it may be possible to produce a population inversion, if a competing process to populate the lower level can be reduced

Steady-State Ion Beam Modeling with MICHELLE

Science.gov (United States)

Petillo, John

2003-10-01

There is a need to efficiently model ion beam physics for ion implantation, chemical vapor deposition, and ion thrusters. Common to all is the need for three-dimensional (3D) simulation of volumetric ion sources, ion acceleration, and optics, with the ability to model charge exchange of the ion beam with a background neutral gas. The two pieces of physics stand out as significant are the modeling of the volumetric source and charge exchange. In the MICHELLE code, the method for modeling the plasma sheath in ion sources assumes that the electron distribution function is a Maxwellian function of electrostatic potential over electron temperature. Charge exchange is the process by which a neutral background gas with a "fast" charged particle streaming through exchanges its electron with the charged particle. An efficient method for capturing this is essential, and the model presented is based on semi-empirical collision cross section functions. This appears to be the first steady-state 3D algorithm of its type to contain multiple generations of charge exchange, work with multiple species and multiple charge state beam/source particles simultaneously, take into account the self-consistent space charge effects, and track the subsequent fast neutral particles. The solution used by MICHELLE is to combine finite element analysis with particle-in-cell (PIC) methods. The basic physics model is based on the equilibrium steady-state application of the electrostatic particle-in-cell (PIC) approximation employing a conformal computational mesh. The foundation stems from the same basic model introduced in codes such as EGUN. Here, Poisson's equation is used to self-consistently include the effects of space charge on the fields, and the relativistic Lorentz equation is used to integrate the particle trajectories through those fields. The presentation will consider the complexity of modeling ion thrusters.

The Effects of High Intensity Interval Training vs Steady State Training on Aerobic and Anaerobic Capacity.

Science.gov (United States)

Foster, Carl; Farland, Courtney V; Guidotti, Flavia; Harbin, Michelle; Roberts, Brianna; Schuette, Jeff; Tuuri, Andrew; Doberstein, Scott T; Porcari, John P

2015-12-01

High intensity interval training (HIIT) has become an increasingly popular form of exercise due to its potentially large effects on exercise capacity and small time requirement. This study compared the effects of two HIIT protocols vs steady-state training on aerobic and anaerobic capacity following 8-weeks of training. Fifty-five untrained college-aged subjects were randomly assigned to three training groups (3x weekly). Steady-state (n = 19) exercised (cycle ergometer) 20 minutes at 90% of ventilatory threshold (VT). Tabata (n = 21) completed eight intervals of 20s at 170% VO2max/10s rest. Meyer (n = 15) completed 13 sets of 30s (20 min) @ 100% PVO2 max/ 60s recovery, average PO = 90% VT. Each subject did 24 training sessions during 8 weeks. There were significant (p Tabata protocol was significantly less enjoyable (p HIIT protocols are time efficient, they are not superior to conventional exercise training in sedentary young adults. Key pointsSteady state training equivalent to HIIT in untrained studentsMild interval training presents very similar physiologic challenge compared to steady state trainingHIIT (particularly very high intensity variants were less enjoyable than steady state or mild interval trainingEnjoyment of training decreases across the course of an 8 week experimental training program.

Iterative Observer-based Estimation Algorithms for Steady-State Elliptic Partial Differential Equation Systems

KAUST Repository

Majeed, Muhammad Usman

2017-01-01

the problems are formulated on higher dimensional space domains. However, in this dissertation, feedback based state estimation algorithms, known as state observers, are developed to solve such steady-state problems using one of the space variables as time

S3C: EBT Steady-State Shooting code description and user's guide

International Nuclear Information System (INIS)

Downum, W.B.

1983-09-01

The Oak Ridge National Laboratory (ORNL) one-dimensional (1-D) Steady-State Shooting code (S3C) for ELMO Bumpy Torus (EBT) plasmas is described. Benchmark calculations finding the steady-state density and electron and ion temperature profiles for a known neutral density profile and known external energy sources are carried out. Good agreement is obtained with results from the ORNL Radially Resolved Time Dependent 1-D Transport code for an EBT-Q type reactor. The program logic is described, along with the physics models in each code block and the variable names used. Sample input and output files are listed, along with the main code

Full-counting statistics of energy transport of molecular junctions in the polaronic regime

International Nuclear Information System (INIS)

Tang, Gaomin; Yu, Zhizhou; Wang, Jian

2017-01-01

We investigate the full-counting statistics (FCS) of energy transport carried by electrons in molecular junctions for the Anderson–Holstein model in the polaronic regime. Using the two-time quantum measurement scheme, the generating function (GF) for the energy transport is derived and expressed as a Fredholm determinant in terms of Keldysh nonequilibrium Green’s function in the time domain. Dressed tunneling approximation is used in decoupling the phonon cloud operator in the polaronic regime. This formalism enables us to analyze the time evolution of energy transport dynamics after a sudden switch-on of the coupling between the dot and the leads towards the stationary state. The steady state energy current cumulant GF in the long time limit is obtained in the energy domain as well. Universal relations for steady state energy current FCS are derived under a finite temperature gradient with zero bias and this enabled us to express the equilibrium energy current cumulant by a linear combination of lower order cumulants. The behaviors of energy current cumulants in steady state under temperature gradient and external bias are numerically studied and explained. The transient dynamics of energy current cumulants is numerically calculated and analyzed. Universal scaling of normalized transient energy cumulants is found under both temperature gradient and external bias. (paper)

Steady-state ozone concentrations in radiation induced noble gas-oxygen discharges

International Nuclear Information System (INIS)

Elsayed-Ali, H.E.; Miley, G.H.

1985-01-01

Measurements of steady-state ozone concentrations in continuous radiation induced noble gas-O/sub 2/ and noble gas-o/sub 2/-SF/sub 6/ mixtures has been accomplished. The discharges were created through the bombardment of the gases with energetic particles from the boron-10 (n,α) lithium-7 nuclear reaction. Three noble gases were studied, He, Ne, and Ar at partial pressures of few hundred Torr. The dose rates studied were in the order of 10/sup 15/ eV . cm/sup -3/ . s/sup -1/. The experimental apparatus and procedure were previously described. The experimentally observed steady-state ozone concentrations in noble gas-O/sub 2/ discharges were about an order of magnitude lower than that observed for oxygen radiolysis at similar dose rates. These results were physically explained by an enhanced role of negative ionic reactions with ozone causing its destruction. In noble gas-O/sub 2/-SF/sub 6/ mixtures, the steady-state ozone concentrations were found to be significantly higher (3-6 times) than that without the SF/sub 6/ addition. This observation was contrary to only a small increase observed after SF/sub 6/ addition to a few hundred Torr oxygen and is explained by an enhanced rate of electron dissociative attachment of ozone in noble gas-O/sub 2/ discharges

Hydration dynamics in water clusters via quantum molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

2014-05-28

We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

Transient and Steady-State Responses of an Asymmetric Nonlinear Oscillator

Directory of Open Access Journals (Sweden)

Alex Elías-Zúñiga

2013-01-01

oscillator that describes the motion of a damped, forced system supported symmetrically by simple shear springs on a smooth inclined bearing surface. We also use the percentage overshoot value to study the influence of damping and nonlinearity on the transient and steady-state oscillatory amplitudes.

Capitalist Diversity and De-growth Trajectories to Steady-state Economies

DEFF Research Database (Denmark)

Buch-Hansen, Hubert

2014-01-01

Growth-critical scholarship has done much to both expose the environmentally unsustainable nature of the capitalist growth-economies of the overdeveloped part of the world and to develop an alternative vision of a degrowth transition leading to a steady-state economy. However, this scholarship fa...

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration.

Science.gov (United States)

Huang, Jinfeng; Zhu, Yali; Sun, Bin; Yao, Yuan; Liu, Junjun

2016-03-01

The protonation state of the Asp dyad is important as it can reveal enzymatic mechanisms, and the information this provides can be used in the development of drugs for proteins such as memapsin 2 (BACE-1), HIV-1 protease, and rennin. Conventional molecular dynamics (MD) simulations have been successfully used to determine the preferred protonation state of the Asp dyad. In the present work, we demonstrate that the results obtained from conventional MD simulations can be greatly influenced by the particular force field applied or the values used for control parameters. In principle, free-energy changes between possible protonation states can be used to determine the protonation state. We show that protonation state prediction by the thermodynamic integration (TI) method is insensitive to force field version or to the cutoff for calculating nonbonded interactions (a control parameter). In the present study, the protonation state of the Asp dyad predicted by TI calculations was the same regardless of the force field and cutoff value applied. Contrary to the intuition that conventional MD is more efficient, our results clearly show that the TI method is actually more efficient and more reliable for determining the protonation state of the Asp dyad.

Dynamic behaviors of cavitation bubble for the steady cavitating flow

Science.gov (United States)

Cai, Jun; Huai, Xiulan; Li, Xunfeng

2009-12-01

In this paper, by introducing the flow velocity item into the classical Rayleigh-Plesset dynamic equation, a new equation, which does not involve the time term and can describe the motion of cavitation bubble in the steady cavitating flow, has been obtained. By solving the new motion equation using Runge-Kutta fourth order method with adaptive step size control, the dynamic behaviors of cavitation bubble driven by the varying pressure field downstream of a venturi cavitation reactor are numerically simulated. The effects of liquid temperature (corresponding to the saturated vapor pressure of liquid), cavitation number and inlet pressure of venturi on radial motion of bubble and pressure pulse due to the radial motion are analyzed and discussed in detail. Some dynamic behaviors of bubble different from those in previous papers are displayed. In addition, the internal relationship between bubble dynamics and process intensification is also discussed. The simulation results reported in this work reveal the variation laws of cavitation intensity with the flow conditions of liquid, and will lay a foundation for the practical application of hydrodynamic cavitation technology.

Restitution slope is principally determined by steady-state action potential duration.

Science.gov (United States)

Shattock, Michael J; Park, Kyung Chan; Yang, Hsiang-Yu; Lee, Angela W C; Niederer, Steven; MacLeod, Kenneth T; Winter, James

2017-06-01

The steepness of the action potential duration (APD) restitution curve and local tissue refractoriness are both thought to play important roles in arrhythmogenesis. Despite this, there has been little recognition of the apparent association between steady-state APD and the slope of the restitution curve. The objective of this study was to test the hypothesis that restitution slope is determined by APD and to examine the relationship between restitution slope, refractoriness and susceptibility to VF. Experiments were conducted in isolated hearts and ventricular myocytes from adult guinea pigs and rabbits. Restitution curves were measured under control conditions and following intervention to prolong (clofilium, veratridine, bretylium, low [Ca]e, chronic transverse aortic constriction) or shorten (catecholamines, rapid pacing) ventricular APD. Despite markedly differing mechanisms of action, all interventions that prolonged the action potential led to a steepening of the restitution curve (and vice versa). Normalizing the restitution curve as a % of steady-state APD abolished the difference in restitution curves with all interventions. Effects on restitution were preserved when APD was modulated by current injection in myocytes pre-treated with the calcium chelator BAPTA-AM - to abolish the intracellular calcium transient. The non-linear relation between APD and the rate of repolarization of the action potential is shown to underpin the common influence of APD on the slope of the restitution curve. Susceptibility to VF was found to parallel changes in APD/refractoriness, rather than restitution slope. Steady-state APD is the principal determinant of the slope of the ventricular electrical restitution curve. In the absence of post-repolarization refractoriness, factors that prolong the action potential would be expected to steepen the restitution curve. However, concomitant changes in tissue refractoriness act to reduce susceptibility to sustained VF. Dependence on

Analysis of Steady-State Error in Torque Current Component Control of PMSM Drive

Directory of Open Access Journals (Sweden)

BRANDSTETTER, P.

2017-05-01

Full Text Available The paper presents dynamic properties of a vector controlled permanent magnet synchronous motor drive supplied by a voltage source inverter. The paper deals with a control loop for the torque producing stator current. There is shown fundamental mathematical description for the vector control structure of the permanent magnet synchronous motor drive with respect to the current control for d-axis and q-axis of the rotor rotating coordinate system. The derivations of steady-state deviation for schemes with and without decoupling circuits are described for q-axis. The properties of both schemes are verified by MATLAB-SIMULINK program considering a lower and a higher value of inertia and by experimental measurements in our laboratory. The simulation and experimental results are presented and discussed at the end of the paper.

Preliminary design study of a steady state tokamak device

International Nuclear Information System (INIS)

Miya, Naoyuki; Nakajima, Shinji; Ushigusa, Kenkichi; and athors)

1992-09-01

Preliminary design study has been made for a steady tokamak with the plasma current of 10MA, as the next to the JT-60U experimental programs. The goal of the research program is the integrated study of steady state, high-power physics and technology. Present candidate design is to use superconducting TF and PF magnet systems and long pulse operation of 100's-1000's of sec with non inductive current drive mainly by 500keV negative ion beam injection of 60MW. Low activation material such as titanium alloy is chosen for the water tank type vacuum vessel, which is also the nuclear shield for the superconducting coils. The present preliminary design study shows that the device can meet the existing JT-60U facility capability. (author)

Diagnosis of Heat Exchanger Tube Failure in Fossil Fuel Boilers Through Estimation of Steady State Operating Conditions

International Nuclear Information System (INIS)

Herszage, A.; Toren, M.

1998-01-01

Estimation of operating conditions for fossil fuel boiler heat exchangers is often required due to changes in working conditions, design modifications and especially for monitoring performance and failure diagnosis. Regular heat exchangers in fossil fuel boilers are composed of tube banks through which water or steam flow, while hot combustion (flue) gases flow outside the tubes. This work presents a top-down approach to operating conditions estimation based on field measurements. An example for a 350 MW unit superheater is thoroughly discussed. Integral calculations based on measurements for all unit heat exchangers (reheaters, superheaters) were performed first. Based on these calculations a scheme of integral conservation equations (lumped parameter) was then formulated at the single tube level. Steady state temperatures of superheater tube walls were obtained as a main output, and were compared to the maximum allowable operating temperatures of the tubes material. A combined lumped parameter - CFD (Computational Fluid Dynamics, FLUENT code) approach constitutes an efficient tool in certain cases. A brief report of such a case is given for another unit superheater. We conclude that steady state evaluations based on both integral and detailed simulations are a valuable monitoring and diagnosis tool for the power generation industry

Controls/CFD Interdisciplinary Research Software Generates Low-Order Linear Models for Control Design From Steady-State CFD Results

Science.gov (United States)

Melcher, Kevin J.

1997-01-01

The NASA Lewis Research Center is developing analytical methods and software tools to create a bridge between the controls and computational fluid dynamics (CFD) disciplines. Traditionally, control design engineers have used coarse nonlinear simulations to generate information for the design of new propulsion system controls. However, such traditional methods are not adequate for modeling the propulsion systems of complex, high-speed vehicles like the High Speed Civil Transport. To properly model the relevant flow physics of high-speed propulsion systems, one must use simulations based on CFD methods. Such CFD simulations have become useful tools for engineers that are designing propulsion system components. The analysis techniques and software being developed as part of this effort are an attempt to evolve CFD into a useful tool for control design as well. One major aspect of this research is the generation of linear models from steady-state CFD results. CFD simulations, often used during the design of high-speed inlets, yield high resolution operating point data. Under a NASA grant, the University of Akron has developed analytical techniques and software tools that use these data to generate linear models for control design. The resulting linear models have the same number of states as the original CFD simulation, so they are still very large and computationally cumbersome. Model reduction techniques have been successfully applied to reduce these large linear models by several orders of magnitude without significantly changing the dynamic response. The result is an accurate, easy to use, low-order linear model that takes less time to generate than those generated by traditional means. The development of methods for generating low-order linear models from steady-state CFD is most complete at the one-dimensional level, where software is available to generate models with different kinds of input and output variables. One-dimensional methods have been extended

Steady state operation of tokamaks. Proceedings of a technical committee meeting

International Nuclear Information System (INIS)

2000-10-01

The first IAEA Technical Committee Meeting (TCM) on Steady State Operation of Tokamaks was organized to discuss the operations of present long-pulse tokamaks (TRIAM-1M, TORE SUPRA, MT-7, HT-7M, HL-1M) and the plans for future steady-state tokamaks such as SST-1, CIEL, and HT-7U. This meeting, held from 13-15 October 1998, was hosted by the Academia Sinica Institute of Plasma Physics (ASIPP), Hefei, China. Participants from China, France, India, Japan, the Russian Federation, and the IAEA participated in the meeting. There were 18 individual presentations plus general discussions on many topics, including superconducting magnet systems, cryogenics, plasma position control, non-inductive current drive, auxiliary heating, plasma-wall interactions, high heat flux components, particle control, and data acquisition

Steady State and Transient Analysis of Induction Motor Driving a ...

African Journals Online (AJOL)

The importance of using a digital computer in studying the performance of Induction machine under steady and transient states is presented with computer results which show the transient behaviour of 3-phase machine during balanced and unbalanced conditions. The computer simulation for these operating conditions is ...

Nonequilibrium Distribution of the Microscopic Thermal Current in Steady Thermal Transport Systems

KAUST Repository

Yukawa, Satoshi; Ogushi, Fumiko; Shimada, Takashi; Ito, Nobuyasu

2010-01-01

Nonequilibrium distribution of the microscopic thermal current is investigated by direct molecular dynamics simulations. The microscopic thermal current in this study is defined by a flow of kinetic energy carried by a single particle. Asymptotic parallel and antiparallel tails of the nonequilibrium distribution to an average thermal current are identical to ones of equilibrium distribution with different temperatures. These temperatures characterizing the tails are dependent on a characteristic length in which a memory of dynamics is completely erased by several particle collisions. This property of the tails of nonequilibrium distribution is confirmed in other thermal transport systems. In addition, statistical properties of a particle trapped by a harmonic potential in a steady thermal conducting state are also studied. This particle feels a finite force parallel to the average thermal current as a consequence of the skewness of the distribution of the current. This force is interpreted as the microscopic origin of thermophoresis.

Data system design considerations for a pseudo-steady-state device

International Nuclear Information System (INIS)

Wing, W.R.

1981-01-01

The Advanced Toroidal Facility is being designed to run in a steady state. This places stringent requirements on a data system, since it must provide steady-state support that is equivalent to the support users are accustomed to from pulsed experiments; i.e., enough capacity to reduce diagnostic data for live presentation. Parameters such as density, position, and temperature must be presented live (i.e., within 0.1 s). Quantities such as plasma shape or internal structure should be available with a minimum of delay. The traditional solution to providing such capabilities is to use distributed processing to off-load data acquisition from the analysis computers. However, this suffers in a real-time environment because of the necessity of moving large quantities of data from acquisition to analysis. We expect to solve the problem by using a pipelined design that will acquire data directly into shared memory, where any one of four CPU's (VAX 11/780's) can proceed with analysis

Steady-state evoked potentials possibilities for mental-state estimation

Science.gov (United States)

Junker, Andrew M.; Schnurer, John H.; Ingle, David F.; Downey, Craig W.

1988-01-01

The use of the human steady-state evoked potential (SSEP) as a possible measure of mental-state estimation is explored. A method for evoking a visual response to a sum-of-ten sine waves is presented. This approach provides simultaneous multiple frequency measurements of the human EEG to the evoking stimulus in terms of describing functions (gain and phase) and remnant spectra. Ways in which these quantities vary with the addition of performance tasks (manual tracking, grammatical reasoning, and decision making) are presented. Models of the describing function measures can be formulated using systems engineering technology. Relationships between model parameters and performance scores during manual tracking are discussed. Problems of unresponsiveness and lack of repeatability of subject responses are addressed in terms of a need for loop closure of the SSEP. A technique to achieve loop closure using a lock-in amplifier approach is presented. Results of a study designed to test the effectiveness of using feedback to consciously connect humans to their evoked response are presented. Findings indicate that conscious control of EEG is possible. Implications of these results in terms of secondary tasks for mental-state estimation and brain actuated control are addressed.

Atomic and Molecular Dynamics on and in Superfluid Helium Nanodroplets

Science.gov (United States)

Lehmann, Kevin K.

2003-03-01

Studies of intramolecular and intermolecular dynamics is at the core of Molecular Spectroscopic research several decades. Gas phase, particularly molecular beam, studies have greatly illuminated these processes in isolated molecules, bimolecular collisions, or small covalent and van der Waals complexes. Parallel to this effort have been studies in condensed phases, but there has unfortunately been little intellectual contact between these. The recent development of Helium Nanodropet Isolation Spectroscopy is providing an intellectual bridge between gas phase and condensed phase spectroscopy. While droplets of 10,000 He atoms are effectively a condensed phase, their low temperature ( 0.4 K) and ultralow heat capacities combined with their superfluid state make them an almost ideal matrix in which to study both molecular dynamics, including solute induced relaxations. The nsec times scales for many of the relaxation events, orders of magnitude slower than in classical liquids, results in spectra with unprecedented resolution for the liquid state. In this talk, studies of the Princeton group will be highlighted, with particular emphasis on those for which a combination of theory and experiment have combined to reveal dynamics in this unique Quantum Fluid.

Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu H. G.; Muckerman, J.T.

2012-05-29

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

Progress on advanced tokamak and steady-state scenario development on DIII-D and NSTX

Energy Technology Data Exchange (ETDEWEB)

Doyle, E J [Department of Electrical Engineering and PSTI, University of California, Los Angeles, California 90095 (United States); Garofalo, A M [Columbia University, New York, New York 10027 (United States); Greenfield, C M [General Atomics, San Diego, California 92186-5608 (United States); Kaye, S M [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543-0451 (United States); Menard, J E [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543-0451 (United States); Murakami, M [Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Sabbagh, S A [Columbia University, New York, New York 10027 (United States); Austin, M E [University of Texas-Austin, Austin, Texas 78712 (United States); Bell, R E [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543-0451 (United States); Burrell, K H [General Atomics, San Diego, California 92186-5608 (United States); Ferron, J R [General Atomics, San Diego, California 92186-5608 (United States); Gates, D A [Princeton Plasma Physics Lab., Princeton, New Jersey 08543-0451 (United States); Groebner, R J; Hyatt, A W; Luce, T C; Petty, C C; Wade, M R; Waltz, R E [General Atomics, San Diego, California 92186-5608 (United States); Jayakumar, R J [Lawrence Livermore National Lab., Livermore, California 94550 (United States); Kinsey, J E [Lehigh Univ., Bethlehem, Pennsylvania 18015 (United States); LeBlanc, B P [Princeton Plasma Physics Lab., Princeton, New Jersey 08543-0451 (United States); McKee, G R [Univ. of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Okabayashi, M [Princeton Plasma Physics Lab., Princeton, New Jersey 08543-0451 (United States); Peng, Y-K M [Oak Ridge National Lab., Oak Ridge, Tennessee 37831 (United States); Politzer, P A [General Atomics, San Diego, California 92186-5608 (United States); Rhodes, T L [Dept. of Electrical Engineering and PSTI, Univ. of California, Los Angeles, California 90095 (United States)

2006-12-15

Advanced tokamak (AT) research seeks to develop steady-state operating scenarios for ITER and other future devices from a demonstrated scientific basis. Normalized target parameters for steady-state operation on ITER are 100% non-inductive current operation with a bootstrap current fraction f{sub BS} {>=} 60%, q{sub 95} {approx} 4-5 and G {identical_to}{beta}{sub N}H{sub scaling}/q{sub 95}{sup 2} {>=}0.3. Progress in realizing such plasmas is considered in terms of the development of plasma control capabilities and scientific understanding, leading to improved AT performance. NSTX has demonstrated active resistive wall mode stabilization with low, ITER-relevant, rotation rates below the critical value required for passive stabilization. On DIII-D, experimental observations and GYRO simulations indicate that ion internal transport barrier (ITB) formation at rational-q surfaces is due to equilibrium zonal flows generating high local E ? B shear levels. In addition, stability modelling for DIII-D indicates a path to operation at {beta}{sub N} {>=} 4 with q{sub min} {>=} 2, using broad, hollow current profiles to increase the ideal wall stability limit. Both NSTX and DIII-D have optimized plasma performance and expanded AT operational limits. NSTX now has long-pulse, high performance discharges meeting the normalized targets for an spherical torus-based component test facility. DIII-D has developed sustained discharges combining high beta and ITBs, with performance approaching levels required for AT reactor concepts, e.g. {beta}{sub N} = 4, H{sub 89} = 2.5, with f{sub BS} > 60%. Most importantly, DIII-D has developed ITER steady-state demonstration discharges, simultaneously meeting the targets for steady-state Q {>=} 5 operation on ITER set out above, substantially increasing confidence in ITER meeting its steady-state performance objective.

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

Science.gov (United States)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

Simulation of steady-state natural convection using CFD

Energy Technology Data Exchange (ETDEWEB)

Zitzmann, T.; Pfrommer, P. [Univ. of Applied Sciences, Coberg (Germany); Cook, M.; Rees, S.; Marjanovic, L. [De Montfort Univ., Leicester (United Kingdom). Inst. of Energy and Sustainable Development

2005-07-01

Building materials play an important role in the creation of comfortable indoor environments and can reduce dependence on high energy use mechanical systems. Correct predictions between building structure and heat transfer are needed in order to achieve optimal conditions. Heat transfer is dependent on the velocity and temperature distribution in a room, particularly in the wall boundary layer. This paper discussed the modeling of air flow and heat transfer over a heated vertical plate in a differentially-heated cavity using Computational Fluid Dynamics (CFD). Guidelines on the use of CFD with unstructured meshes to model buoyancy-driven flow in a cavity were presented. Benchmark CFD results were compared with published analytical data. The finite volume method was employed using an unstructured mesh containing tetrahedral and prism elements, so that local numerical diffusion was reduced and therefore suitable for complex flows. The code was based on a couple solver for solving the differential equations using the fully implicit discretization method. Hydrodynamic equations were treated as one single system. A false time stepping method was used to reduce the number of iterations required for convergence, which also guided the solutions to a steady-state solution. It was concluded that the methodology achieves accurate predictions, and is suitable for the modeling of heat transfer optimizations. 13 refs., 7 figs.

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

Czech Academy of Sciences Publication Activity Database

Dračínský, Martin; Hodgkinson, P.

2013-01-01

Roč. 15, č. 43 (2013), s. 8705-8712 ISSN 1466-8033 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : molecular dynamics * DFT calculations * NMR spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 3.858, year: 2013

The total quasi-steady-state approximation for complex enzyme reactions

DEFF Research Database (Denmark)

Pedersen, Morten Gram; Bersani, A. M.; Bersani, E.

2008-01-01

) approximation (or standard quasi-steady-state approximation (sQSSA)), which is valid when the enzyme concentration is sufficiently small. This condition is usually fulfilled for in vitro experiments, but often breaks down in vivo. The total QSSA (tQSSA), which is valid for a broader range of parameters covering...

Experimental study on an IC engine in-cylinder flow using different steady-state flow benches

Directory of Open Access Journals (Sweden)

M. El-Adawy

2017-12-01

Full Text Available In-cylinder air flow structures are known to strongly impact on the performance and combustion of internal combustion engines (ICE. Therefore the aim of this paper is to experimentally study an IC engine in-cylinder flow under steady-state conditions. Different methods can be used to characterize the in-cylinder flow which are optical engines and laser diagnostics, computational fluid dynamic and steady-state flow bench. Here we are concentrating on two different types of flow benches. The first (Ricardo uses the impulse torque meter method while the other (FEV uses the paddle wheel technique. The experiments were carried out on the same cylinder head and the same pressure difference across the inlet valves of 600 mmH2O in order to compare the results. The experimental results are presented in terms of the measured air flow rate, flow coefficient, discharge coefficient and non-dimensional rig tumble. Moreover, number of modifications were conducted on the FEV flow bench in order to apply particle image velocimetry measurements on the vertical tumble plane, which passing through the middle of the cylinder at different valve lifts. The results show that a reasonably good level of agreement can be achieved between both methods, providing the methods of calculations of the various parameters are consistent. Keywords: In-cylinder flow, Flow bench, Tumble motion, Flow coefficient, Particle image velocimetry

Nonequilibrium current-carrying steady states in the anisotropic X Y spin chain

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Lancaster, Jarrett L.

2016-05-01

Out-of-equilibrium behavior is explored in the one-dimensional anisotropic X Y model. Initially preparing the system in the isotropic X X model with a linearly varying magnetic field to create a domain-wall magnetization profile, dynamics is generated by rapidly changing the exchange interaction anisotropy and external magnetic field. Relaxation to a nonequilibrium steady state is studied analytically at the critical transverse Ising point, where correlation functions may be computed in closed form. For arbitrary values of anisotropy and external field, an effective generalized Gibbs' ensemble is shown to accurately describe observables in the long-time limit. Additionally, we find spatial oscillations in the exponentially decaying, transverse spin-spin correlation functions with wavelength set by the magnetization jump across the initial domain wall. This wavelength depends only weakly on anisotropy and magnetic field in contrast to the current, which is highly dependent on these parameters.

Comparing Interval Management Control Laws for Steady-State Errors and String Stability

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Weitz, Lesley A.; Swieringa, Kurt A.

2018-01-01

Interval Management (IM) is a future airborne spacing concept that leverages avionics to provide speed guidance to an aircraft to achieve and maintain a specified spacing interval from another aircraft. The design of a speed control law to achieve the spacing goal is a key aspect in the research and development of the IM concept. In this paper, two control laws that are used in much of the contemporary IM research are analyzed and compared to characterize steady-state errors and string stability. Numerical results are used to illustrate how the choice of control laws gains impacts the size of steady-state errors and string performance and the potential trade-offs between those performance characteristics.

Magnetic sensor for steady state tokamak

Energy Technology Data Exchange (ETDEWEB)

Neyatani, Yuzuru; Mori, Katsuharu; Oguri, Shigeru; Kikuchi, Mitsuru [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment

1996-06-01

A new type of magnetic sensor has been developed for the measurement of steady state magnetic fields without DC-drift such as integration circuit. The electromagnetic force induced to the current which leads to the sensor was used for the measurement. For the high frequency component which exceeds higher than the vibration frequency of sensor, pick-up coil was used through the high pass filter. From the results using tokamak discharges, this sensor can measure the magnetic field in the tokamak discharge. During {approx}2 hours measurement, no DC drift was observed. The sensor can respond {approx}10ms of fast change of magnetic field during disruptions. We confirm the extension of measured range to control the current which leads to the sensor. (author).

Blood flow patterns during incremental and steady-state aerobic exercise.

Science.gov (United States)

Coovert, Daniel; Evans, LeVisa D; Jarrett, Steven; Lima, Carla; Lima, Natalia; Gurovich, Alvaro N

2017-05-30

Endothelial shear stress (ESS) is a physiological stimulus for vascular homeostasis, highly dependent on blood flow patterns. Exercise-induced ESS might be beneficial on vascular health. However, it is unclear what type of ESS aerobic exercise (AX) produces. The aims of this study are to characterize exercise-induced blood flow patterns during incremental and steady-state AX. We expect blood flow pattern during exercise will be intensity-dependent and bidirectional. Six college-aged students (2 males and 4 females) were recruited to perform 2 exercise tests on cycleergometer. First, an 8-12-min incremental test (Test 1) where oxygen uptake (VO2), heart rate (HR), blood pressure (BP), and blood lactate (La) were measured at rest and after each 2-min step. Then, at least 48-hr. after the first test, a 3-step steady state exercise test (Test 2) was performed measuring VO2, HR, BP, and La. The three steps were performed at the following exercise intensities according to La: 0-2 mmol/L, 2-4 mmol/L, and 4-6 mmol/L. During both tests, blood flow patterns were determined by high-definition ultrasound and Doppler on the brachial artery. These measurements allowed to determine blood flow velocities and directions during exercise. On Test 1 VO2, HR, BP, La, and antegrade blood flow velocity significantly increased in an intensity-dependent manner (repeated measures ANOVA, pflow velocity did not significantly change during Test 1. On Test 2 all the previous variables significantly increased in an intensity-dependent manner (repeated measures ANOVA, pflow patterns during incremental and steady-state exercises include both antegrade and retrograde blood flows.

Concept study of the Steady State Tokamak Reactor (SSTR)

International Nuclear Information System (INIS)

1991-06-01

The Steady State Tokamak Reactor (SSTR) concept has been proposed as a realistic fusion power reactor to be built in the near future. An overall concept of SSTR is introduced which is based on a small extension of the present day physics and technologies. The major feature of SSTR is the maximum utilization of a bootstrap current in order to reduce the power required for the steady state operation. This requirement leads to the choice of moderate current (12 MA), and high βp (2.0) for the device, which are achieved by selecting high aspect ratio (A=4) and high toroidal magnetic field (16.5 T). A negative-ion-based neutral beam injection system is used both for heating and central current drive. Notable engineering features of SSTR are: the use of a uniform vacuum vessel and periodical replacements of the first wall and blanket layers and significant reduction of the electromagnetic force with the use of functionally gradient material. It is shown that a tokamak machine comparable to ITER in size can become a power reactor capable of generating about 1 GW of electricity with a plant efficiency of ∼30%. (author)

Steady-state pattern electroretinogram and short-duration transient visual evoked potentials in glaucomatous and healthy eyes.

Science.gov (United States)

Amarasekera, Dilru C; Resende, Arthur F; Waisbourd, Michael; Puri, Sanjeev; Moster, Marlene R; Hark, Lisa A; Katz, L Jay; Fudemberg, Scott J; Mantravadi, Anand V

2018-01-01

This study evaluates two rapid electrophysiological glaucoma diagnostic tests that may add a functional perspective to glaucoma diagnosis. This study aimed to determine the ability of two office-based electrophysiological diagnostic tests, steady-state pattern electroretinogram and short-duration transient visual evoked potentials, to discern between glaucomatous and healthy eyes. This is a cross-sectional study in a hospital setting. Forty-one patients with glaucoma and 41 healthy volunteers participated in the study. Steady-state pattern electroretinogram and short-duration transient visual evoked potential testing was conducted in glaucomatous and healthy eyes. A 64-bar-size stimulus with both a low-contrast and high-contrast setting was used to compare steady-state pattern electroretinogram parameters in both groups. A low-contrast and high-contrast checkerboard stimulus was used to measure short-duration transient visual evoked potential parameters in both groups. Steady-state pattern electroretinogram parameters compared were MagnitudeD, MagnitudeD/Magnitude ratio, and the signal-to-noise ratio. Short-duration transient visual evoked potential parameters compared were amplitude and latency. MagnitudeD was significantly lower in glaucoma patients when using a low-contrast (P = 0.001) and high-contrast (P state pattern electroretinogram stimulus. MagnitudeD/Magnitude ratio and SNR were significantly lower in the glaucoma group when using a high-contrast 64-bar-size stimulus (P state pattern electroretinogram was effectively able to discern between glaucomatous and healthy eyes. Steady-state pattern electroretinogram may thus have a role as a clinically useful electrophysiological diagnostic tool. © 2017 Royal Australian and New Zealand College of Ophthalmologists.

Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling.

Science.gov (United States)

Yi, Zheng; Lindner, Benjamin; Prinz, Jan-Hendrik; Noé, Frank; Smith, Jeremy C

2013-11-07

Neutron scattering experiments directly probe the dynamics of complex molecules on the sub pico- to microsecond time scales. However, the assignment of the relaxations seen experimentally to specific structural rearrangements is difficult, since many of the underlying dynamical processes may exist on similar timescales. In an accompanying article, we present a theoretical approach to the analysis of molecular dynamics simulations with a Markov State Model (MSM) that permits the direct identification of structural transitions leading to each contributing relaxation process. Here, we demonstrate the use of the method by applying it to the configurational dynamics of the well-characterized alanine dipeptide. A practical procedure for deriving the MSM from an MD is introduced. The result is a 9-state MSM in the space of the backbone dihedral angles and the side-chain methyl group. The agreement between the quasielastic spectrum calculated directly from the atomic trajectories and that derived from the Markov state model is excellent. The dependence on the wavevector of the individual Markov processes is described. The procedure means that it is now practicable to interpret quasielastic scattering spectra in terms of well-defined intramolecular transitions with minimal a priori assumptions as to the nature of the dynamics taking place.

Steady-state free precession with myocardial tagging: CSPAMM in a single breathhold.

Science.gov (United States)

Zwanenburg, Jaco J M; Kuijer, Joost P A; Marcus, J Tim; Heethaar, Robert M

2003-04-01

A method is presented that combines steady-state free precession (SSFP) cine imaging with myocardial tagging. Before the tagging preparation at each ECG-R wave, the steady-state magnetization is stored as longitudinal magnetization by an alpha/2 flip-back pulse. Imaging is continued immediately after tagging preparation, using linearly increasing startup angles (LISA) with a rampup over 10 pulses. Interleaved segmented k-space ordering is used to prevent artifacts from the increasing signal during the LISA rampup. First, this LISA-SSFP method was evaluated regarding ghost artifacts from the steady-state interruption by comparing LISA with an alpha/2 startup method. Next, LISA-SSFP was compared with spoiled gradient echo (SGRE) imaging, regarding tag contrast-to-noise ratio and tag persistence. The measurements were performed in phantoms and in six subjects applying breathhold cine imaging with tagging (temporal resolution 51 ms). The results show that ghost artifacts are negligible for the LISA method. Compared to the SGRE reference, LISA-SSFP was two times faster, with a slightly better tag contrast-to-noise. Additionally, the tags persisted 126 ms longer with LISA-SSFP than with SGRE imaging. The high efficiency of LISA-SSFP enables the acquisition of complementary tagged (CSPAMM) images in a single breathhold. Copyright 2003 Wiley-Liss, Inc.

Implementation of surface hopping molecular dynamics using semiempirical methods

International Nuclear Information System (INIS)

Fabiano, E.; Keal, T.W.; Thiel, W.

2008-01-01

A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

Minimal gain marching schemes: searching for unstable steady-states with unsteady solvers

Science.gov (United States)

de S. Teixeira, Renan; S. de B. Alves, Leonardo

2017-12-01

Reference solutions are important in several applications. They are used as base states in linear stability analyses as well as initial conditions and reference states for sponge zones in numerical simulations, just to name a few examples. Their accuracy is also paramount in both fields, leading to more reliable analyses and efficient simulations, respectively. Hence, steady-states usually make the best reference solutions. Unfortunately, standard marching schemes utilized for accurate unsteady simulations almost never reach steady-states of unstable flows. Steady governing equations could be solved instead, by employing Newton-type methods often coupled with continuation techniques. However, such iterative approaches do require large computational resources and very good initial guesses to converge. These difficulties motivated the development of a technique known as selective frequency damping (SFD) (Åkervik et al. in Phys Fluids 18(6):068102, 2006). It adds a source term to the unsteady governing equations that filters out the unstable frequencies, allowing a steady-state to be reached. This approach does not require a good initial condition and works well for self-excited flows, where a single nonzero excitation frequency is selected by either absolute or global instability mechanisms. On the other hand, it seems unable to damp stationary disturbances. Furthermore, flows with a broad unstable frequency spectrum might require the use of multiple filters, which delays convergence significantly. Both scenarios appear in convectively, absolutely or globally unstable flows. An alternative approach is proposed in the present paper. It modifies the coefficients of a marching scheme in such a way that makes the absolute value of its linear gain smaller than one within the required unstable frequency spectra, allowing the respective disturbance amplitudes to decay given enough time. These ideas are applied here to implicit multi-step schemes. A few chosen test cases

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.

Directory of Open Access Journals (Sweden)

Lipi Thukral

2011-09-01

Full Text Available Small globular proteins and peptides commonly exhibit two-state folding kinetics in which the rate limiting step of folding is the surmounting of a single free energy barrier at the transition state (TS separating the folded and the unfolded states. An intriguing question is whether the polypeptide chain reaches, and leaves, the TS by completely random fluctuations, or whether there is a directed, stepwise process. Here, the folding TS of a 15-residue β-hairpin peptide, Peptide 1, is characterized using independent 2.5 μs-long unbiased atomistic molecular dynamics (MD simulations (a total of 15 μs. The trajectories were started from fully unfolded structures. Multiple (spontaneous folding events to the NMR-derived conformation are observed, allowing both structural and dynamical characterization of the folding TS. A common loop-like topology is observed in all the TS structures with native end-to-end and turn contacts, while the central segments of the strands are not in contact. Non-native sidechain contacts are present in the TS between the only tryptophan (W11 and the turn region (P7-G9. Prior to the TS the turn is found to be already locked by the W11 sidechain, while the ends are apart. Once the ends have also come into contact, the TS is reached. Finally, along the reactive folding paths the cooperative loss of the W11 non-native contacts and the formation of the central inter-strand native contacts lead to the peptide rapidly proceeding from the TS to the native state. The present results indicate a directed stepwise process to folding the peptide.

Steady-state pulses and superradiance in short-wavelength, swept-gain amplifiers

International Nuclear Information System (INIS)

Bonifacio, R.; Hopf, F.A.; Meystre, P.; Scully, M.O.

1975-01-01

The steady-state behavior of amplifiers in which the excitation is swept at the speed of light is discussed in the semiclassical approximation. In the present work the case where the decay time of the population is comparable to that of the polarization is examined. Pulse propagation is shown to obey a generalized sine-Gordon equation which contains the effects of atomic relaxations. The analytical expression of the steady-state pulses (SSP) gives two threshold conditions. In the region of limited gain the SSP is a broad pulse with small area which can be obtained by small signal theory. In the second region of high gain the SSP is the superradiant π pulse. Its pulse power is not limited as in usual superradiant theory because, as is shown, for a swept excitation the cooperation-length limit does not exist

Nuclear magnetic resonance characterization of the stationary dynamics of partially saturated media during steady-state infiltration flow

Science.gov (United States)

Rassi, Erik M.; Codd, Sarah L.; Seymour, Joseph D.

2011-01-01

Flow in porous media and the resultant hydrodynamics are important in fields including but not limited to the hydrology, chemical, medical and petroleum industries. The observation and understanding of the hydrodynamics in porous media are critical to the design and optimal utilization of porous media, such as those seen in trickle-bed reactors, medical filters, subsurface flows and carbon sequestration. Magnetic resonance (MR) provides for a non-invasive technique that can probe the hydrodynamics on pore and bulk scale lengths; many previous works have characterized fully saturated porous media, while rapid MR imaging (MRI) methods in particular have previously been applied to partially saturated flows. We present time- and ensemble-averaged MR measurements to observe the effects on a bead pack partially saturated with air under flowing water conditions. The 10 mm internal diameter bead pack was filled with 100 μm borosilicate glass beads. Air was injected into the bead pack as water flowed simultaneously through the sample at 25 ml h-1. The initial partially saturated state was characterized with MRI density maps, free induction decay (FID) experiments, propagators and velocity maps before the water flow rate was increased incrementally from 25 to 500 ml h-1. After the maximum flow rate of 500 ml h-1, the MRI density maps, FID experiments, propagators and velocity maps were repeated and compared to the data taken before the maximum flow rate. This work shows that a partially saturated single-phase flow has global flow dynamics that return to characteristic flow statistics once a steady-state high flow rate has been reached. This high flow rate pushed out a significant amount of the air in the bead pack and caused the return of a preferential flow pattern. Velocity maps indicated that local flow statistics were not the same for the before and after blow out conditions. It has been suggested and shown previously that a flow pattern can return to

Nuclear magnetic resonance characterization of the stationary dynamics of partially saturated media during steady-state infiltration flow

International Nuclear Information System (INIS)

Rassi, Erik M; Codd, Sarah L; Seymour, Joseph D

2011-01-01

Flow in porous media and the resultant hydrodynamics are important in fields including but not limited to the hydrology, chemical, medical and petroleum industries. The observation and understanding of the hydrodynamics in porous media are critical to the design and optimal utilization of porous media, such as those seen in trickle-bed reactors, medical filters, subsurface flows and carbon sequestration. Magnetic resonance (MR) provides for a non-invasive technique that can probe the hydrodynamics on pore and bulk scale lengths; many previous works have characterized fully saturated porous media, while rapid MR imaging (MRI) methods in particular have previously been applied to partially saturated flows. We present time- and ensemble-averaged MR measurements to observe the effects on a bead pack partially saturated with air under flowing water conditions. The 10 mm internal diameter bead pack was filled with 100 μm borosilicate glass beads. Air was injected into the bead pack as water flowed simultaneously through the sample at 25 ml h -1 . The initial partially saturated state was characterized with MRI density maps, free induction decay (FID) experiments, propagators and velocity maps before the water flow rate was increased incrementally from 25 to 500 ml h -1 . After the maximum flow rate of 500 ml h -1 , the MRI density maps, FID experiments, propagators and velocity maps were repeated and compared to the data taken before the maximum flow rate. This work shows that a partially saturated single-phase flow has global flow dynamics that return to characteristic flow statistics once a steady-state high flow rate has been reached. This high flow rate pushed out a significant amount of the air in the bead pack and caused the return of a preferential flow pattern. Velocity maps indicated that local flow statistics were not the same for the before and after blow out conditions. It has been suggested and shown previously that a flow pattern can return to similar

Contact Angle and Adhesion Dynamics and Hysteresis on Molecularly Smooth Chemically Homogeneous Surfaces.

Science.gov (United States)

Chen, Szu-Ying; Kaufman, Yair; Schrader, Alex M; Seo, Dongjin; Lee, Dong Woog; Page, Steven H; Koenig, Peter H; Isaacs, Sandra; Gizaw, Yonas; Israelachvili, Jacob N

2017-09-26

Measuring truly equilibrium adhesion energies or contact angles to obtain the thermodynamic values is experimentally difficult because it requires loading/unloading or advancing/receding boundaries to be measured at rates that can be slower than 1 nm/s. We have measured advancing-receding contact angles and loading-unloading adhesion energies for various systems and geometries involving molecularly smooth and chemically homogeneous surfaces moving at different but steady velocities in both directions, ±V, focusing on the thermodynamic limit of ±V → 0. We have used the Bell Theory (1978) to derive expressions for the dynamic (velocity-dependent) adhesion energies and contact angles suitable for both (i) dynamic adhesion measurements using the classic Johnson-Kendall-Roberts (JKR, 1971) theory of "contact mechanics" and (ii) dynamic contact angle hysteresis measurements of both rolling droplets and syringe-controlled (sessile) droplets on various surfaces. We present our results for systems that exhibited both steady and varying velocities from V ≈ 10 mm/s to 1 nm/s, where in all cases but one, the advancing (V > 0) and receding (V contact angles converged toward the same theoretical (thermodynamic) values as V → 0. Our equations for the dynamic contact angles are similar to the classic equations of Blake & Haynes (1969) and fitted the experimental adhesion data equally well over the range of velocities studied, although with somewhat different fitting parameters for the characteristic molecular length/dimension or area and characteristic bond formation/rupture lifetime or velocity. Our theoretical and experimental methods and results unify previous kinetic theories of adhesion and contact angle hysteresis and offer new experimental methods for testing kinetic models in the thermodynamic, quasi-static, limit. Our analyses are limited to kinetic effects only, and we conclude that hydrodynamic, i.e., viscous, and inertial effects do not play a role at the

Combination of Markov state models and kinetic networks for the analysis of molecular dynamics simulations of peptide folding.

Science.gov (United States)

Radford, Isolde H; Fersht, Alan R; Settanni, Giovanni

2011-06-09

Atomistic molecular dynamics simulations of the TZ1 beta-hairpin peptide have been carried out using an implicit model for the solvent. The trajectories have been analyzed using a Markov state model defined on the projections along two significant observables and a kinetic network approach. The Markov state model allowed for an unbiased identification of the metastable states of the system, and provided the basis for commitment probability calculations performed on the kinetic network. The kinetic network analysis served to extract the main transition state for folding of the peptide and to validate the results from the Markov state analysis. The combination of the two techniques allowed for a consistent and concise characterization of the dynamics of the peptide. The slowest relaxation process identified is the exchange between variably folded and denatured species, and the second slowest process is the exchange between two different subsets of the denatured state which could not be otherwise identified by simple inspection of the projected trajectory. The third slowest process is the exchange between a fully native and a partially folded intermediate state characterized by a native turn with a proximal backbone H-bond, and frayed side-chain packing and termini. The transition state for the main folding reaction is similar to the intermediate state, although a more native like side-chain packing is observed.

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.

Science.gov (United States)

Liu, Xinzijian; Liu, Jian

2018-03-14

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

Technology and physics in the Tokamak Program: The need for an integrated, steady-state RandD tokamak experiment

International Nuclear Information System (INIS)

1988-05-01

The Steady-state Tokamak (STE) Experiment is a proposed superconducting-coil, hydrogen-plasma tokamak device intended to address the integrated non-nuclear issues of steady state, high-power tokamak physics and technology. Such a facility has been called for in the US program plan for the mid 1990's, and will play a unique role in the world-wide fusion effort. Information from STE on steady-state current drive, plasma control, and high power technology will contribute significantly to the operating capabilities of future steady-state devices. This paper reviews preliminary designs and expected technological contributions to the US and world fusion reactor research from each of the above mentioned reactor systems. This document is intended as a proposal and feasibility discussion and does not include exhaustive technical reviews. 12 figs., 3 tabs

Diffusion in coronas around clinopyroxene: modelling with local equilibrium and steady state, and a non-steady-state modification to account for zoned actinolite-hornblende

Science.gov (United States)

Ashworth, J. R.; Birdi, J. J.; Emmett, T. F.

1992-01-01

Retrograde coronas of Caledonian age, between clinopyroxene and plagioclase in the Jotun Nappe Complex, Norway, illustrate the effects of diffusion kinetics on mineral distributions among layers and on the compositions of hornblende-actinolite. One corona type comprises a symplectite of epidote + quartz adjacent to plagioclase, and a less well-organized intergrowth of amphibole + quartz replacing clinopyroxene. The observed mineral proportions imply an open-system reaction, but the similarity of Al/Si ratios in reactant plagioclase and product symplectite indicates approximate conservation of Al2O3 and SiO2. The largest inferred open-system flux is a loss of CaO, mostly derived from consumption of clinopyroxene. The approximate layer structure, Pl|Ep + Qtz|Hbl + Qtz|Act±Hbl + Qtz|Cpx, is modelled using the theory of steady-state diffusion-controlled growth with local equilibrium. To obtain a solution, it is necessary to use a reactant plagioclase composition which takes into account aluminous (epidote) inclusions. The results indicate that, in terms of Onsager diffusion coefficients L ii , Ca is more mobile than AL ( L CaCa/ L AlAl≳3.) (where ≳ means greater than or approximately equal to). This behaviour of Ca is comparable with that of Mg in previously studied coronas around olivine. Si is non-diffusing in the present modelling, because of silica saturation. Oxidation of some Fe2+ to Fe3+ occurs within the corona. Mg diffuses towards its source (clinopyroxene) to maintain local equilibrium. Other coronas consist of two layers, hornblende adjacent to plagioclase and zoned amphibole + quartz adjacent to clinopyroxene. In the zoned layer, actinolitic hornblende forms relict patches, separated from quartz blebs by more aluminous hornblende. A preliminary steady-state, local-equilibrium model of grain-boundary diffusion explains the formation of low-Al and high-Al layers as due to Al immobility. Zoning and replacement are qualitatively explained in terms of

Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

Science.gov (United States)

Lee, A. Y.

1967-01-01

Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

Single-dose and steady-state pharmacokinetics of tenofovir disoproxil fumarate in human immunodeficiency virus-infected children.

Science.gov (United States)

Hazra, Rohan; Balis, Frank M; Tullio, Antonella N; DeCarlo, Ellen; Worrell, Carol J; Steinberg, Seth M; Flaherty, John F; Yale, Kitty; Poblenz, Marianne; Kearney, Brian P; Zhong, Lijie; Coakley, Dion F; Blanche, Stephane; Bresson, Jean Louis; Zuckerman, Judith A; Zeichner, Steven L

2004-01-01

Tenofovir disoproxil fumarate (DF) is a potent nucleotide analog reverse transcriptase inhibitor approved for the treatment of human immunodeficiency virus (HIV)-infected adults. The single-dose and steady-state pharmacokinetics of tenofovir were evaluated following administration of tenofovir DF in treatment-experienced HIV-infected children requiring a change in antiretroviral therapy. Using increments of tenofovir DF 75-mg tablets, the target dose was 175 mg/m(2); the median administered dose was 208 mg/m(2). Single-dose pharmacokinetics were evaluated in 18 subjects, and the geometric mean area under the concentration-time curve from 0 h to infinity (AUC(0- infinity )) was 2,150 ng. h/ml and the geometric mean maximum concentration (C(max)) was 266 ng/ml. Subsequently, other antiretrovirals were added to each patient's regimen based upon treatment history and baseline viral resistance results. Steady-state pharmacokinetics were evaluated in 16 subjects at week 4. The steady-state, geometric mean AUC for the 24-h dosing interval was 2,920 ng. h/ml and was significantly higher than the AUC(0- infinity ) after the first dose (P = 0.0004). The geometric mean C(max) at steady state was 302 ng/ml. Tenofovir DF was generally very well tolerated. Steady-state tenofovir exposures in children receiving tenofovir DF-containing combination antiretroviral therapy approached values seen in HIV-infected adults (AUC, approximately 3,000 ng. h/ml; C(max), approximately 300 ng/ml) treated with tenofovir DF at 300 mg.