Convective kinetic energy equation under the mass-flux subgrid-scale parameterization
Yano, Jun-Ichi
2015-03-01
The present paper originally derives the convective kinetic energy equation under mass-flux subgrid-scale parameterization in a formal manner based on the segmentally-constant approximation (SCA). Though this equation is long since presented by Arakawa and Schubert (1974), a formal derivation is not known in the literature. The derivation of this formulation is of increasing interests in recent years due to the fact that it can explain basic aspects of the convective dynamics such as discharge-recharge and transition from shallow to deep convection. The derivation is presented in two manners: (i) for the case that only the vertical component of the velocity is considered and (ii) the case that both the horizontal and vertical components are considered. The equation reduces to the same form as originally presented by Arakwa and Schubert in both cases, but with the energy dissipation term defined differently. In both cases, nevertheless, the energy "dissipation" (loss) term consists of the three principal contributions: (i) entrainment-detrainment, (ii) outflow from top of convection, and (iii) pressure effects. Additionally, inflow from the bottom of convection contributing to a growth of convection is also formally counted as a part of the dissipation term. The eddy dissipation is also included for a completeness. The order-of-magnitude analysis shows that the convective kinetic energy "dissipation" is dominated by the pressure effects, and it may be approximately described by Rayleigh damping with a constant time scale of the order of 102-103 s. The conclusion is also supported by a supplementary analysis of a cloud-resolving model (CRM) simulation. The Appendix discusses how the loss term ("dissipation") of the convective kinetic energy is qualitatively different from the conventional eddy-dissipation process found in turbulent flows.
Directory of Open Access Journals (Sweden)
Greg Yarwood
2011-08-01
Full Text Available Multi-pollutant chemical transport models (CTMs are being routinely used to predict the impacts of emission controls on the concentrations and deposition of primary and secondary pollutants. While these models have a fairly comprehensive treatment of the governing atmospheric processes, they are unable to correctly represent processes that occur at very fine scales, such as the near-source transport and chemistry of emissions from elevated point sources, because of their relatively coarse horizontal resolution. Several different approaches have been used to address this limitation, such as using fine grids, adaptive grids, hybrid modeling, or an embedded sub-grid scale plume model, i.e., plume-in-grid (PinG modeling. In this paper, we first discuss the relative merits of these various approaches used to resolve sub-grid scale effects in grid models, and then focus on PinG modeling which has been very effective in addressing the problems listed above. We start with a history and review of PinG modeling from its initial applications for ozone modeling in the Urban Airshed Model (UAM in the early 1980s using a relatively simple plume model, to more sophisticated and state-of-the-science plume models, that include a full treatment of gas-phase, aerosol, and cloud chemistry, embedded in contemporary models such as CMAQ, CAMx, and WRF-Chem. We present examples of some typical results from PinG modeling for a variety of applications, discuss the implications of PinG on model predictions of source attribution, and discuss possible future developments and applications for PinG modeling.
Subgrid-scale turbulence in shock-boundary layer flows
Jammalamadaka, Avinash; Jaberi, Farhad
2015-04-01
Data generated by direct numerical simulation (DNS) for a Mach 2.75 zero-pressure gradient turbulent boundary layer interacting with shocks of different intensities are used for a priori analysis of subgrid-scale (SGS) turbulence and various terms in the compressible filtered Navier-Stokes equations. The numerical method used for DNS is based on a hybrid scheme that uses a non-dissipative central scheme in the shock-free turbulent regions and a robust monotonicity-preserving scheme in the shock regions. The behavior of SGS stresses and their components, namely Leonard, Cross and Reynolds components, is examined in various regions of the flow for different shock intensities and filter widths. The backscatter in various regions of the flow is found to be significant only instantaneously, while the ensemble-averaged statistics indicate no significant backscatter. The budgets for the SGS kinetic energy equation are examined for a better understanding of shock-tubulence interactions at the subgrid level and also with the aim of providing useful information for one-equation LES models. A term-by-term analysis of SGS terms in the filtered total energy equation indicate that while each term in this equation is significant by itself, the net contribution by all of them is relatively small. This observation is consistent with our a posteriori analysis.
Statistical dynamical subgrid-scale parameterizations for geophysical flows
Energy Technology Data Exchange (ETDEWEB)
O' Kane, T J; Frederiksen, J S [Centre for Australian Weather and Climate Research, Bureau of Meteorology, 700 Collins St, Docklands, Melbourne, VIC (Australia) and CSIRO Marine and Atmospheric Research, Aspendale, VIC (Australia)], E-mail: t.okane@bom.gov.au
2008-12-15
Simulations of both atmospheric and oceanic circulations at given finite resolutions are strongly dependent on the form and strengths of the dynamical subgrid-scale parameterizations (SSPs) and in particular are sensitive to subgrid-scale transient eddies interacting with the retained scale topography and the mean flow. In this paper, we present numerical results for SSPs of the eddy-topographic force, stochastic backscatter, eddy viscosity and eddy-mean field interaction using an inhomogeneous statistical turbulence model based on a quasi-diagonal direct interaction approximation (QDIA). Although the theoretical description on which our model is based is for general barotropic flows, we specifically focus on global atmospheric flows where large-scale Rossby waves are present. We compare and contrast the closure-based results with an important earlier heuristic SSP of the eddy-topographic force, based on maximum entropy or statistical canonical equilibrium arguments, developed specifically for general ocean circulation models (Holloway 1992 J. Phys. Oceanogr. 22 1033-46). Our results demonstrate that where strong zonal flows and Rossby waves are present, such as in the atmosphere, maximum entropy arguments are insufficient to accurately parameterize the subgrid contributions due to eddy-eddy, eddy-topographic and eddy-mean field interactions. We contrast our atmospheric results with findings for the oceans. Our study identifies subgrid-scale interactions that are currently not parameterized in numerical atmospheric climate models, which may lead to systematic defects in the simulated circulations.
Simple subgrid scale stresses models for homogeneous isotropic turbulence
Aupoix, B.; Cousteix, J.
Large eddy simulations employing the filtering of Navier-Stokes equations highlight stresses, related to the interaction between large scales below the cut and small scales above it, which have been designated 'subgrid scale stresses'. Their effects include both the energy flux through the cut and a component of viscous diffusion. The eddy viscosity introduced in the subgrid scale models which give the correct energy flux through the cut by comparison with spectral closures is shown to depend only on the small scales. The Smagorinsky (1963) model can only be obtained if the cut lies in the middle of the inertial range. A novel model which takes the small scales into account statistically, and includes the effects of viscosity, is proposed and compared with classical models for the Comte-Bellot and Corrsin (1971) experiment.
Subgrid-scale models for large-eddy simulation of rotating turbulent channel flows
Silvis, Maurits H.; Bae, Hyunji Jane; Trias, F. Xavier; Abkar, Mahdi; Moin, Parviz; Verstappen, Roel
2017-11-01
We aim to design subgrid-scale models for large-eddy simulation of rotating turbulent flows. Rotating turbulent flows form a challenging test case for large-eddy simulation due to the presence of the Coriolis force. The Coriolis force conserves the total kinetic energy while transporting it from small to large scales of motion, leading to the formation of large-scale anisotropic flow structures. The Coriolis force may also cause partial flow laminarization and the occurrence of turbulent bursts. Many subgrid-scale models for large-eddy simulation are, however, primarily designed to parametrize the dissipative nature of turbulent flows, ignoring the specific characteristics of transport processes. We, therefore, propose a new subgrid-scale model that, in addition to the usual dissipative eddy viscosity term, contains a nondissipative nonlinear model term designed to capture transport processes, such as those due to rotation. We show that the addition of this nonlinear model term leads to improved predictions of the energy spectra of rotating homogeneous isotropic turbulence as well as of the Reynolds stress anisotropy in spanwise-rotating plane-channel flows. This work is financed by the Netherlands Organisation for Scientific Research (NWO) under Project Number 613.001.212.
Niceno, B.; Dhotre, M.T.; Deen, N.G.
2008-01-01
In this work, we have presented a one-equation model for sub-grid scale (SGS) kinetic energy and applied it for an Euler-Euler large eddy simulation (EELES) of a bubble column reactor. The one-equation model for SGS kinetic energy shows improved predictions over the state-of-the-art dynamic
A priori study of subgrid-scale flux of a passive scalar in isotropic homogeneous turbulence
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Chumakov, Sergei [Los Alamos National Laboratory
2008-01-01
We perform a direct numerical simulation (DNS) of forced homogeneous isotropic turbulence with a passive scalar that is forced by mean gradient. The DNS data are used to study the properties of subgrid-scale flux of a passive scalar in the framework of large eddy simulation (LES), such as alignment trends between the flux, resolved, and subgrid-scale flow structures. It is shown that the direction of the flux is strongly coupled with the subgrid-scale stress axes rather than the resolved flow quantities such as strain, vorticity, or scalar gradient. We derive an approximate transport equation for the subgrid-scale flux of a scalar and look at the relative importance of the terms in the transport equation. A particular form of LES tensor-viscosity model for the scalar flux is investigated, which includes the subgrid-scale stress. Effect of different models for the subgrid-scale stress on the model for the subgrid-scale flux is studied.
Modeling Subgrid Scale Droplet Deposition in Multiphase-CFD
Agostinelli, Giulia; Baglietto, Emilio
2017-11-01
The development of first-principle-based constitutive equations for the Eulerian-Eulerian CFD modeling of annular flow is a major priority to extend the applicability of multiphase CFD (M-CFD) across all two-phase flow regimes. Two key mechanisms need to be incorporated in the M-CFD framework, the entrainment of droplets from the liquid film, and their deposition. Here we focus first on the aspect of deposition leveraging a separate effects approach. Current two-field methods in M-CFD do not include appropriate local closures to describe the deposition of droplets in annular flow conditions. As many integral correlations for deposition have been proposed for lumped parameters methods applications, few attempts exist in literature to extend their applicability to CFD simulations. The integral nature of the approach limits its applicability to fully developed flow conditions, without geometrical or flow variations, therefore negating the scope of CFD application. A new approach is proposed here that leverages local quantities to predict the subgrid-scale deposition rate. The methodology is first tested into a three-field approach CFD model.
Silvis, Maurits H.; Trias, F. Xavier; Abkar, M.; Bae, H.J.; Lozano-Duran, A.; Verstappen, R.W.C.P.; Moin, Parviz; Urzay, Javier
2016-01-01
We study subgrid-scale modeling for large-eddy simulation of anisotropic turbulent flows on anisotropic grids. In particular, we show how the addition of a velocity-gradient-based nonlinear model term to an eddy viscosity model provides a better representation of energy transfer. This is shown to
Silvis, Maurits H; Verstappen, Roel
2016-01-01
We study the construction of subgrid-scale models for large-eddy simulation of incompressible turbulent flows. In particular, we aim to consolidate a systematic approach of constructing subgrid-scale models, based on the idea that it is desirable that subgrid-scale models are consistent with the properties of the Navier-Stokes equations and the turbulent stresses. To that end, we first discuss in detail the symmetries of the Navier-Stokes equations, and the near-wall scaling behavior, realizability and dissipation properties of the turbulent stresses. We furthermore summarize the requirements that subgrid-scale models have to satisfy in order to preserve these important mathematical and physical properties. In this fashion, a framework of model constraints arises that we apply to analyze the behavior of a number of existing subgrid-scale models that are based on the local velocity gradient. We show that these subgrid-scale models do not satisfy all the desired properties, after which we explain that this is p...
Evapotranspiration and cloud variability at regional sub-grid scales
Vila-Guerau de Arellano, Jordi; Sikma, Martin; Pedruzo-Bagazgoitia, Xabier; van Heerwaarden, Chiel; Hartogensis, Oscar; Ouwersloot, Huug
2017-04-01
In regional and global models uncertainties arise due to our incomplete understanding of the coupling between biochemical and physical processes. Representing their impact depends on our ability to calculate these processes using physically sound parameterizations, since they are unresolved at scales smaller than the grid size. More specifically over land, the coupling between evapotranspiration, turbulent transport of heat and moisture, and clouds lacks a combined representation to take these sub-grid scales interactions into account. Our approach is based on understanding how radiation, surface exchange, turbulent transport and moist convection are interacting from the leaf- to the cloud scale. We therefore place special emphasis on plant stomatal aperture as the main regulator of CO2-assimilation and water transpiration, a key source of moisture source to the atmosphere. Plant functionality is critically modulated by interactions with atmospheric conditions occurring at very short spatiotemporal scales such as cloud radiation perturbations or water vapour turbulent fluctuations. By explicitly resolving these processes, the LES (large-eddy simulation) technique is enabling us to characterize and better understand the interactions between canopies and the local atmosphere. This includes the adaption time of vegetation to rapid changes in atmospheric conditions driven by turbulence or the presence of cumulus clouds. Our LES experiments are based on explicitly coupling the diurnal atmospheric dynamics to a plant physiology model. Our general hypothesis is that different partitioning of direct and diffuse radiation leads to different responses of the vegetation. As a result there are changes in the water use efficiencies and shifts in the partitioning of sensible and latent heat fluxes under the presence of clouds. Our presentation is as follows. First, we discuss the ability of LES to reproduce the surface energy balance including photosynthesis and CO2 soil
The subgrid-scale scalar variance under supercritical pressure conditions
Masi, Enrica; Bellan, Josette
2011-08-01
To model the subgrid-scale (SGS) scalar variance under supercritical-pressure conditions, an equation is first derived for it. This equation is considerably more complex than its equivalent for atmospheric-pressure conditions. Using a previously created direct numerical simulation (DNS) database of transitional states obtained for binary-species systems in the context of temporal mixing layers, the activity of terms in this equation is evaluated, and it is found that some of these new terms have magnitude comparable to that of governing terms in the classical equation. Most prominent among these new terms are those expressing the variation of diffusivity with thermodynamic variables and Soret terms having dissipative effects. Since models are not available for these new terms that would enable solving the SGS scalar variance equation, the adopted strategy is to directly model the SGS scalar variance. Two models are investigated for this quantity, both developed in the context of compressible flows. The first one is based on an approximate deconvolution approach and the second one is a gradient-like model which relies on a dynamic procedure using the Leonard term expansion. Both models are successful in reproducing the SGS scalar variance extracted from the filtered DNS database, and moreover, when used in the framework of a probability density function (PDF) approach in conjunction with the β-PDF, they excellently reproduce a filtered quantity which is a function of the scalar. For the dynamic model, the proportionality coefficient spans a small range of values through the layer cross-stream coordinate, boding well for the stability of large eddy simulations using this model.
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Vlaykov, Dimitar G., E-mail: Dimitar.Vlaykov@ds.mpg.de [Institut für Astrophysik, Universität Göttingen, Friedrich-Hund-Platz 1, D-37077 Göttingen (Germany); Max-Planck-Institut für Dynamik und Selbstorganisation, Am Faßberg 17, D-37077 Göttingen (Germany); Grete, Philipp [Institut für Astrophysik, Universität Göttingen, Friedrich-Hund-Platz 1, D-37077 Göttingen (Germany); Max-Planck-Institut für Sonnensystemforschung, Justus-von-Liebig-Weg 3, D-37077 Göttingen (Germany); Schmidt, Wolfram [Hamburger Sternwarte, Universität Hamburg, Gojenbergsweg 112, D-21029 Hamburg (Germany); Schleicher, Dominik R. G. [Departamento de Astronomía, Facultad Ciencias Físicas y Matemáticas, Universidad de Concepción, Av. Esteban Iturra s/n Barrio Universitario, Casilla 160-C (Chile)
2016-06-15
Compressible magnetohydrodynamic (MHD) turbulence is ubiquitous in astrophysical phenomena ranging from the intergalactic to the stellar scales. In studying them, numerical simulations are nearly inescapable, due to the large degree of nonlinearity involved. However, the dynamical ranges of these phenomena are much larger than what is computationally accessible. In large eddy simulations (LESs), the resulting limited resolution effects are addressed explicitly by introducing to the equations of motion additional terms associated with the unresolved, subgrid-scale dynamics. This renders the system unclosed. We derive a set of nonlinear structural closures for the ideal MHD LES equations with particular emphasis on the effects of compressibility. The closures are based on a gradient expansion of the finite-resolution operator [W. K. Yeo (CUP, 1993)] and require no assumptions about the nature of the flow or magnetic field. Thus, the scope of their applicability ranges from the sub- to the hyper-sonic and -Alfvénic regimes. The closures support spectral energy cascades both up and down-scale, as well as direct transfer between kinetic and magnetic resolved and unresolved energy budgets. They implicitly take into account the local geometry, and in particular, the anisotropy of the flow. Their properties are a priori validated in Paper II [P. Grete et al., Phys. Plasmas 23, 062317 (2016)] against alternative closures available in the literature with respect to a wide range of simulation data of homogeneous and isotropic turbulence.
Rasthofer, U.; Gravemeier, V.
2013-02-01
Multifractal subgrid-scale modeling within a variational multiscale method is proposed for large-eddy simulation of turbulent flow. In the multifractal subgrid-scale modeling approach, the subgrid-scale velocity is evaluated from a multifractal description of the subgrid-scale vorticity, which is based on the multifractal scale similarity of gradient fields in turbulent flow. The multifractal subgrid-scale modeling approach is integrated into a variational multiscale formulation, which constitutes a new application of the variational multiscale concept. A focus of this study is on the application of the multifractal subgrid-scale modeling approach to wall-bounded turbulent flow. Therefore, a near-wall limit of the multifractal subgrid-scale modeling approach is derived in this work. The novel computational approach of multifractal subgrid-scale modeling within a variational multiscale formulation is applied to turbulent channel flow at various Reynolds numbers, turbulent flow over a backward-facing step and turbulent flow past a square-section cylinder, which are three of the most important and widely-used benchmark examples for wall-bounded turbulent flow. All results presented in this study confirm a very good performance of the proposed method. Compared to a dynamic Smagorinsky model and a residual-based variational multiscale method, improved results are obtained. Moreover, it is demonstrated that the subgrid-scale energy transfer incorporated by the proposed method very well approximates the expected energy transfer as obtained from appropriately filtered direct numerical simulation data. The computational cost is notably reduced compared to a dynamic Smagorinsky model and only marginally increased compared to a residual-based variational multiscale method.
Importance of subgrid-scale parameterization in numerical simulations of lake circulation
Wang, Yongqi
Two subgrid-scale modeling techniques--Smagorinsky's postulation for the horizontal eddy viscosity and the Mellor-Yamada level-2 model for the vertical eddy viscosity--are applied as turbulence closure conditions to numerical simulations of resolved-scale baroclinic lake circulations. The use of the total variation diminishing (TVD) technique in the numerical treatment of the advection terms in the governing equations depresses numerical diffusion to an acceptably low level and makes stable numerical performances possible with small eddy viscosities resulting from the turbulence closure parameterizations. The results show that, with regard to the effect of an external wind stress, the vertical turbulent mixing is mainly restricted to the topmost epilimnion with the order of magnitude for the vertical eddy viscosity of 10 -3 m 2 s -1, whilst the horizontal turbulent mixing may reach a somewhat deeper zone with an order of magnitude for the horizontal eddy viscosity of 0.1-1 m 2 s -1. Their spatial and temporal variations and influences on numerical results are significant. A comparison with prescribed constant eddy viscosities clearly shows the importance of subgrid-scale closures on resolved-scale flows in the lake circulation simulation. A predetermination of the eddy viscosities is inappropriate and should be abandoned. Their values must be determined by suitable subgrid-scale closure techniques.
Lagrangian scheme to model subgrid-scale mixing and spreading in heterogeneous porous media
Herrera, P. A.; Cortínez, J. M.; Valocchi, A. J.
2017-04-01
Small-scale heterogeneity of permeability controls spreading, dilution, and mixing of solute plumes at large scale. However, conventional numerical simulations of solute transport are unable to resolve scales of heterogeneity below the grid scale. We propose a Lagrangian numerical approach to implement closure models to account for subgrid-scale spreading and mixing in Darcy-scale numerical simulations of solute transport in mildly heterogeneous porous media. The novelty of the proposed approach is that it considers two different dispersion coefficients to account for advective spreading mechanisms and local-scale dispersion. Using results of benchmark numerical simulations, we demonstrate that the proposed approach is able to model subgrid-scale spreading and mixing provided there is a correct choice of block-scale dispersion coefficient. We also demonstrate that for short travel times it is only possible to account for spreading or mixing using a single block-scale dispersion coefficient. Moreover, we show that it is necessary to use time-dependent dispersion coefficients to obtain correct mixing rates. On the contrary, for travel times that are large in comparison to the typical dispersive time scale, it is possible to use a single expression to compute the block-dispersion coefficient, which is equal to the asymptotic limit of the block-scale macrodispersion coefficient proposed by Rubin et al. (1999). Our approach provides a flexible and efficient way to model subgrid-scale mixing in numerical models of large-scale solute transport in heterogeneous aquifers. We expect that these findings will help to better understand the applicability of the advection-dispersion-equation (ADE) to simulate solute transport at the Darcy scale in heterogeneous porous media.
M. Cassiani; Vinuesa, J.F.; Galmarini, S.; Denby, B
2010-01-01
The stochastic fields method for turbulent reacting flows has been applied to the issue of sub-grid scale emission heterogeneity in a mesoscale model. This method is a solution technique for the probability density function (PDF) transport equation and can be seen as a straightforward extension of currently used mesoscale dispersion models. It has been implemented in an existing mesoscale model and the results are compared with Large-Eddy Simulation (LES) data devised to test specifically the...
Subgrid-scale stresses and scalar fluxes constructed by the multi-scale turnover Lagrangian map
AL-Bairmani, Sukaina; Li, Yi; Rosales, Carlos; Xie, Zheng-tong
2017-04-01
The multi-scale turnover Lagrangian map (MTLM) [C. Rosales and C. Meneveau, "Anomalous scaling and intermittency in three-dimensional synthetic turbulence," Phys. Rev. E 78, 016313 (2008)] uses nested multi-scale Lagrangian advection of fluid particles to distort a Gaussian velocity field and, as a result, generate non-Gaussian synthetic velocity fields. Passive scalar fields can be generated with the procedure when the fluid particles carry a scalar property [C. Rosales, "Synthetic three-dimensional turbulent passive scalar fields via the minimal Lagrangian map," Phys. Fluids 23, 075106 (2011)]. The synthetic fields have been shown to possess highly realistic statistics characterizing small scale intermittency, geometrical structures, and vortex dynamics. In this paper, we present a study of the synthetic fields using the filtering approach. This approach, which has not been pursued so far, provides insights on the potential applications of the synthetic fields in large eddy simulations and subgrid-scale (SGS) modelling. The MTLM method is first generalized to model scalar fields produced by an imposed linear mean profile. We then calculate the subgrid-scale stress, SGS scalar flux, SGS scalar variance, as well as related quantities from the synthetic fields. Comparison with direct numerical simulations (DNSs) shows that the synthetic fields reproduce the probability distributions of the SGS energy and scalar dissipation rather well. Related geometrical statistics also display close agreement with DNS results. The synthetic fields slightly under-estimate the mean SGS energy dissipation and slightly over-predict the mean SGS scalar variance dissipation. In general, the synthetic fields tend to slightly under-estimate the probability of large fluctuations for most quantities we have examined. Small scale anisotropy in the scalar field originated from the imposed mean gradient is captured. The sensitivity of the synthetic fields on the input spectra is assessed by
Directory of Open Access Journals (Sweden)
M. Cassiani
2010-01-01
Full Text Available The stochastic fields method for turbulent reacting flows has been applied to the issue of sub-grid scale emission heterogeneity in a mesoscale model. This method is a solution technique for the probability density function (PDF transport equation and can be seen as a straightforward extension of currently used mesoscale dispersion models. It has been implemented in an existing mesoscale model and the results are compared with Large-Eddy Simulation (LES data devised to test specifically the effect of sub-grid scale emission heterogeneity on boundary layer concentration fluctuations. The sub-grid scale emission variability is assimilated in the model as a PDF of the emissions. The stochastic fields method shows excellent agreement with the LES data without adjustment of the constants used in the mesoscale model. The stochastic fields method is a stochastic solution of the transport equations for the concentration PDF of dispersing scalars, therefore it possesses the ability to handle chemistry of any complexity without the need to introduce additional closures for the high order statistics of chemical species. This study shows for the first time the feasibility of applying this method to mesoscale chemical transport models.
A priori study of subgrid-scale features in turbulent Rayleigh-Bénard convection
Dabbagh, F.; Trias, F. X.; Gorobets, A.; Oliva, A.
2017-10-01
At the crossroad between flow topology analysis and turbulence modeling, a priori studies are a reliable tool to understand the underlying physics of the subgrid-scale (SGS) motions in turbulent flows. In this paper, properties of the SGS features in the framework of a large-eddy simulation are studied for a turbulent Rayleigh-Bénard convection (RBC). To do so, data from direct numerical simulation (DNS) of a turbulent air-filled RBC in a rectangular cavity of aspect ratio unity and π spanwise open-ended distance are used at two Rayleigh numbers R a ∈{1 08,1 010 } [Dabbagh et al., "On the evolution of flow topology in turbulent Rayleigh-Bénard convection," Phys. Fluids 28, 115105 (2016)]. First, DNS at Ra = 108 is used to assess the performance of eddy-viscosity models such as QR, Wall-Adapting Local Eddy-viscosity (WALE), and the recent S3PQR-models proposed by Trias et al. ["Building proper invariants for eddy-viscosity subgrid-scale models," Phys. Fluids 27, 065103 (2015)]. The outcomes imply that the eddy-viscosity modeling smoothes the coarse-grained viscous straining and retrieves fairly well the effect of the kinetic unfiltered scales in order to reproduce the coherent large scales. However, these models fail to approach the exact evolution of the SGS heat flux and are incapable to reproduce well the further dominant rotational enstrophy pertaining to the buoyant production. Afterwards, the key ingredients of eddy-viscosity, νt, and eddy-diffusivity, κt, are calculated a priori and revealed positive prevalent values to maintain a turbulent wind essentially driven by the mean buoyant force at the sidewalls. The topological analysis suggests that the effective turbulent diffusion paradigm and the hypothesis of a constant turbulent Prandtl number are only applicable in the large-scale strain-dominated areas in the bulk. It is shown that the bulk-dominated rotational structures of vortex-stretching (and its synchronous viscous dissipative structures) hold
Wong, M.; Ovchinnikov, M.; Wang, M.; Larson, V. E.
2014-12-01
In current climate models, the model resolution is too coarse to explicitly resolve deep convective systems. Parameterization schemes are therefore needed to represent the physical processes at the sub-grid scale. Recently, an approach based on assumed probability density functions (PDFs) has been developed to help unify the various parameterization schemes used in current global models. In particular, a unified parameterization scheme called the Cloud Layers Unified By Binormals (CLUBB) scheme has been developed and tested successfully for shallow boundary-layer clouds. CLUBB's implementation in the Community Atmosphere Model, version 5 (CAM5) is also being extended to treat deep convection cases, but parameterizing subgrid-scale vertical transport of hydrometeors remains a challenge. To investigate the roots of the problem and possible solutions, we generate a high-resolution benchmark simulation of a deep convection case using a cloud-resolving model (CRM) called System for Atmospheric Modeling (SAM). We use the high-resolution 3D CRM results to assess the prognostic and diagnostic higher-order moments in CLUBB that are in relation to the subgrid-scale transport of hydrometeors. We also analyze the heat and moisture budgets in terms of CLUBB variables from the SAM benchmark simulation. The results from this study will be used to devise a better representation of vertical subgrid-scale transport of hydrometeors by utilizing the sub-grid variability information from CLUBB.
Effects of Implementing Subgrid-Scale Cloud-Radiation Interactions in a Regional Climate Model
Herwehe, J. A.; Alapaty, K.; Otte, T.; Nolte, C. G.
2012-12-01
Interactions between atmospheric radiation, clouds, and aerosols are the most important processes that determine the climate and its variability. In regional scale models, when used at relatively coarse spatial resolutions (e.g., larger than 1 km), convective cumulus clouds need to be parameterized as subgrid-scale clouds. Like many groups, our regional climate modeling group at the EPA uses the Weather Research & Forecasting model (WRF) as a regional climate model (RCM). One of the findings from our RCM studies is that the summertime convective systems simulated by the WRF model are highly energetic, leading to excessive surface precipitation. We also found that the WRF model does not consider the interactions between convective clouds and radiation, thereby omitting an important process that drives the climate. Thus, the subgrid-scale cloudiness associated with convective clouds (from shallow cumuli to thunderstorms) does not exist and radiation passes through the atmosphere nearly unimpeded, potentially leading to overly energetic convection. This also has implications for air quality modeling systems that are dependent upon cloud properties from the WRF model, as the failure to account for subgrid-scale cloudiness can lead to problems such as the underrepresentation of aqueous chemistry processes within clouds and the overprediction of ozone from overactive photolysis. In an effort to advance the climate science of the cloud-aerosol-radiation (CAR) interactions in RCM systems, as a first step we have focused on linking the cumulus clouds with the radiation processes. To this end, our research group has implemented into WRF's Kain-Fritsch (KF) cumulus parameterization a cloudiness formulation that is widely used in global earth system models (e.g., CESM/CAM5). Estimated grid-scale cloudiness and associated condensate are adjusted to account for the subgrid clouds and then passed to WRF's Rapid Radiative Transfer Model - Global (RRTMG) radiation schemes to affect
Improving sub-grid scale accuracy of boundary features in regional finite-difference models
Panday, Sorab; Langevin, Christian D.
2012-01-01
As an alternative to grid refinement, the concept of a ghost node, which was developed for nested grid applications, has been extended towards improving sub-grid scale accuracy of flow to conduits, wells, rivers or other boundary features that interact with a finite-difference groundwater flow model. The formulation is presented for correcting the regular finite-difference groundwater flow equations for confined and unconfined cases, with or without Newton Raphson linearization of the nonlinearities, to include the Ghost Node Correction (GNC) for location displacement. The correction may be applied on the right-hand side vector for a symmetric finite-difference Picard implementation, or on the left-hand side matrix for an implicit but asymmetric implementation. The finite-difference matrix connectivity structure may be maintained for an implicit implementation by only selecting contributing nodes that are a part of the finite-difference connectivity. Proof of concept example problems are provided to demonstrate the improved accuracy that may be achieved through sub-grid scale corrections using the GNC schemes.
Directory of Open Access Journals (Sweden)
M Nooroullahi
2016-09-01
Full Text Available In this paper the ability of different semi dynamic subgrid scale models for large eddy simulation was studied in a challenging test case. The semi dynamic subgrid scale models were examined in this investigation is Selective Structure model, Coherent structure model, Wall Adaptive Large Eddy model. The test case is a simulation of flow over a wall-mounted cube in a channel. The results of these models were compared to structure function model, dynamic models and experimental data at Reynolds number 40000. Results show that these semi dynamic models could improve the ability of numerical simulation in comparison with other models which use a constant coefficient for simulation of subgrid scale viscosity. In addition, these models don't have the instability problems of dynamic models.
Parameterization of subgrid plume dilution for use in large-scale atmospheric simulations
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A. D. Naiman
2010-03-01
Full Text Available A new model of plume dynamics has been developed for use as a subgrid model of plume dilution in a large-scale atmospheric simulation. The model uses mean wind, shear, and diffusion parameters derived from the local large-scale variables to advance the plume cross-sectional shape and area in time. Comparisons with a large eddy simulation of aircraft emission plume dynamics, with an analytical solution to the dynamics of a sheared Gaussian plume, and with measurements of aircraft exhaust plume dilution at cruise altitude show good agreement with these previous studies. We argue that the model also provides a reasonable approximation of line-shaped contrail dilution and give an example of how it can be applied in a global climate model.
Zhou, Bowen; Xue, Ming; Zhu, Kefeng
2017-04-01
Compared to the representation of vertical turbulent mixing through various PBL schemes, the treatment of horizontal turbulence mixing in the boundary layer within mesoscale models, with O(10) km horizontal grid spacing, has received much less attention. In mesoscale models, subgrid-scale horizontal fluxes most often adopt the gradient-diffusion assumption. The horizontal mixing coefficients are usually set to a constant, or through the 2D Smagorinsky formulation, or in some cases based on the 1.5-order turbulence kinetic energy (TKE) closure. In this work, horizontal turbulent mixing parameterizations using physically based characteristic velocity and length scales are proposed for the convective boundary layer based on analysis of a well-resolved, wide-domain large-eddy simulation (LES). The proposed schemes involve different levels of sophistication. The first two schemes can be used together with first-order PBL schemes, while the third uses TKE to define its characteristic velocity scale and can be used together with TKE-based higher-order PBL schemes. The current horizontal mixing formulations are also assessed a priori through the filtered LES results to illustrate their limitations. The proposed parameterizations are tested a posteriori in idealized simulations of turbulent dispersion of a passive scalar. Comparisons show improved horizontal dispersion by the proposed schemes, and further demonstrate the weakness of the current schemes.
Numerical dissipation vs. subgrid-scale modelling for large eddy simulation
Dairay, Thibault; Lamballais, Eric; Laizet, Sylvain; Vassilicos, John Christos
2017-05-01
This study presents an alternative way to perform large eddy simulation based on a targeted numerical dissipation introduced by the discretization of the viscous term. It is shown that this regularisation technique is equivalent to the use of spectral vanishing viscosity. The flexibility of the method ensures high-order accuracy while controlling the level and spectral features of this purely numerical viscosity. A Pao-like spectral closure based on physical arguments is used to scale this numerical viscosity a priori. It is shown that this way of approaching large eddy simulation is more efficient and accurate than the use of the very popular Smagorinsky model in standard as well as in dynamic version. The main strength of being able to correctly calibrate numerical dissipation is the possibility to regularise the solution at the mesh scale. Thanks to this property, it is shown that the solution can be seen as numerically converged. Conversely, the two versions of the Smagorinsky model are found unable to ensure regularisation while showing a strong sensitivity to numerical errors. The originality of the present approach is that it can be viewed as implicit large eddy simulation, in the sense that the numerical error is the source of artificial dissipation, but also as explicit subgrid-scale modelling, because of the equivalence with spectral viscosity prescribed on a physical basis.
A scale-aware subgrid model for quasi-geostrophic turbulence
Bachman, Scott D.; Fox-Kemper, Baylor; Pearson, Brodie
2017-02-01
This paper introduces two methods for dynamically prescribing eddy-induced diffusivity, advection, and viscosity appropriate for primitive equation models with resolutions permitting the forward potential enstrophy cascade of quasi-geostrophic dynamics, such as operational ocean models and high-resolution climate models with O>(25>) km horizontal resolution and finer. Where quasi-geostrophic dynamics fail (e.g., the equator, boundary layers, and deep convection), the method reverts to scalings based on a matched two-dimensional enstrophy cascade. A principle advantage is that these subgrid models are scale-aware, meaning that the model is suitable over a range of grid resolutions: from mesoscale grids that just permit baroclinic instabilities to grids below the submesoscale where ageostrophic effects dominate. Two approaches are presented here using Large Eddy Simulation (LES) techniques adapted for three-dimensional rotating, stratified turbulence. The simpler approach has one nondimensional parameter, Λ, which has an optimal value near 1. The second approach dynamically optimizes Λ during simulation using a test filter. The new methods are tested in an idealized scenario by varying the grid resolution, and their use improves the spectra of potential enstrophy and energy in comparison to extant schemes. The new methods keep the gridscale Reynolds and Péclet numbers near 1 throughout the domain, which confers robust numerical stability and minimal spurious diapycnal mixing. Although there are no explicit parameters in the dynamic approach, there is strong sensitivity to the choice of test filter. Designing test filters for heterogeneous ocean turbulence adds cost and uncertainty, and we find the dynamic method does not noticeably improve over setting Λ = 1.
A dynamic subgrid scale model for Large Eddy Simulations based on the Mori-Zwanzig formalism
Parish, Eric J.; Duraisamy, Karthik
2017-11-01
The development of reduced models for complex multiscale problems remains one of the principal challenges in computational physics. The optimal prediction framework of Chorin et al. [1], which is a reformulation of the Mori-Zwanzig (M-Z) formalism of non-equilibrium statistical mechanics, provides a framework for the development of mathematically-derived reduced models of dynamical systems. Several promising models have emerged from the optimal prediction community and have found application in molecular dynamics and turbulent flows. In this work, a new M-Z-based closure model that addresses some of the deficiencies of existing methods is developed. The model is constructed by exploiting similarities between two levels of coarse-graining via the Germano identity of fluid mechanics and by assuming that memory effects have a finite temporal support. The appeal of the proposed model, which will be referred to as the 'dynamic-MZ-τ' model, is that it is parameter-free and has a structural form imposed by the mathematics of the coarse-graining process (rather than the phenomenological assumptions made by the modeler, such as in classical subgrid scale models). To promote the applicability of M-Z models in general, two procedures are presented to compute the resulting model form, helping to bypass the tedious error-prone algebra that has proven to be a hindrance to the construction of M-Z-based models for complex dynamical systems. While the new formulation is applicable to the solution of general partial differential equations, demonstrations are presented in the context of Large Eddy Simulation closures for the Burgers equation, decaying homogeneous turbulence, and turbulent channel flow. The performance of the model and validity of the underlying assumptions are investigated in detail.
Grete, P; Schmidt, W; Schleicher, D R G
2016-01-01
Even though compressible plasma turbulence is encountered in many astrophysical phenomena, its effect is often not well understood. Furthermore, direct numerical simulations are typically not able to reach the extreme parameters of these processes. For this reason, large-eddy simulations (LES), which only simulate large and intermediate scales directly, are employed. The smallest, unresolved scales and the interactions between small and large scales are introduced by means of a subgrid-scale (SGS) model. We propose and verify a new set of nonlinear SGS closures for future application as an SGS model in LES of compressible magnetohydrodynamics (MHD). We use 15 simulations (without explicit SGS model) of forced, isotropic, homogeneous turbulence with varying sonic Mach number $\\mathrm{M_s} = 0.2$ to $20$ as reference data for the most extensive \\textit{a priori} tests performed so far in literature. In these tests we explicitly filter the reference data and compare the performance of the new closures against th...
Vlaykov, Dimitar G; Schmidt, Wolfram; Schleicher, Dominik R G
2016-01-01
Compressible magnetohydrodynamic (MHD) turbulence is ubiquitous in astrophysical phenomena ranging from the intergalactic to the stellar scales. In studying them, numerical simulations are nearly inescapable, due to the large degree of nonlinearity involved. However the dynamical ranges of these phenomena are much larger than what is computationally accessible. In large eddy simulations (LES), the resulting limited resolution effects are addressed explicitly by introducing to the equations of motion additional terms associated with the unresolved, subgrid-scale (SGS) dynamics. This renders the system unclosed. We derive a set of nonlinear structural closures for the ideal MHD LES equations with particular emphasis on the effects of compressibility. The closures are based on a gradient expansion of the finite-resolution operator (W.K. Yeo CUP 1993, ed. Galperin & Orszag) and require no assumptions about the nature of the flow or magnetic field. Thus the scope of their applicability ranges from the sub- to ...
Parameterization for subgrid-scale motion of ice-shelf calving fronts
Directory of Open Access Journals (Sweden)
T. Albrecht
2011-01-01
Full Text Available A parameterization for the motion of ice-shelf fronts on a Cartesian grid in finite-difference land-ice models is presented. The scheme prevents artificial thinning of the ice shelf at its edge, which occurs due to the finite resolution of the model. The intuitive numerical implementation diminishes numerical dispersion at the ice front and enables the application of physical boundary conditions to improve the calculation of stress and velocity fields throughout the ice-sheet-shelf system. Numerical properties of this subgrid modification are assessed in the Potsdam Parallel Ice Sheet Model (PISM-PIK for different geometries in one and two horizontal dimensions and are verified against an analytical solution in a flow-line setup.
Hernandez Perez, Francisco E.
2017-01-05
Large eddy simulations of a turbulent premixed jet flame in a confined chamber were conducted using the flamelet-generated manifold technique for chemistry tabulation. The configuration is characterized by an off-center nozzle having an inner diameter of 10 mm, supplying a lean methane-air mixture with an equivalence ratio of 0.71 and a mean velocity of 90 m/s, at 573 K and atmospheric pressure. Conductive heat loss is accounted for in the manifold via burner-stabilized flamelets and the subgrid-scale (SGS) turbulencechemistry interaction is modeled via presumed probability density functions. Comparisons between numerical results and measured data show that a considerable improvement in the prediction of temperature is achieved when heat losses are included in the manifold, as compared to the adiabatic one. Additional improvement in the temperature predictions is obtained by incorporating radiative heat losses. Moreover, further enhancements in the LES predictions are achieved by employing SGS models based on transport equations, such as the SGS turbulence kinetic energy equation with dynamic coefficients. While the numerical results display good agreement up to a distance of 4 nozzle diameters downstream of the nozzle exit, the results become less satisfactory along the downstream, suggesting that further improvements in the modeling are required, among which a more accurate model for the SGS variance of progress variable can be relevant.
Kumar, R.; Samaniego, L. E.; Livneh, B.
2013-12-01
Knowledge of soil hydraulic properties such as porosity and saturated hydraulic conductivity is required to accurately model the dynamics of near-surface hydrological processes (e.g. evapotranspiration and root-zone soil moisture dynamics) and provide reliable estimates of regional water and energy budgets. Soil hydraulic properties are commonly derived from pedo-transfer functions using soil textural information recorded during surveys, such as the fractions of sand and clay, bulk density, and organic matter content. Typically large scale land-surface models are parameterized using a relatively coarse soil map with little or no information on parametric sub-grid variability. In this study we analyze the impact of sub-grid soil variability on simulated hydrological fluxes over the Mississippi River Basin (≈3,240,000 km2) at multiple spatio-temporal resolutions. A set of numerical experiments were conducted with the distributed mesoscale hydrologic model (mHM) using two soil datasets: (a) the Digital General Soil Map of the United States or STATSGO2 (1:250 000) and (b) the recently collated Harmonized World Soil Database based on the FAO-UNESCO Soil Map of the World (1:5 000 000). mHM was parameterized with the multi-scale regionalization technique that derives distributed soil hydraulic properties via pedo-transfer functions and regional coefficients. Within the experimental framework, the 3-hourly model simulations were conducted at four spatial resolutions ranging from 0.125° to 1°, using meteorological datasets from the NLDAS-2 project for the time period 1980-2012. Preliminary results indicate that the model was able to capture observed streamflow behavior reasonably well with both soil datasets, in the major sub-basins (i.e. the Missouri, the Upper Mississippi, the Ohio, the Red, and the Arkansas). However, the spatio-temporal patterns of simulated water fluxes and states (e.g. soil moisture, evapotranspiration) from both simulations, showed marked
Xiao, Heng; Gustafson, William I.; Hagos, Samson M.; Wu, Chien-Ming; Wan, Hui
2015-06-01
To better understand the behavior of quasi-equilibrium-based convection parameterizations at higher resolution, we use a diagnostic framework to examine the resolution-dependence of subgrid-scale vertical transport of moist static energy as parameterized by the Zhang-McFarlane convection parameterization (ZM). Grid-scale input to ZM is supplied by coarsening output from cloud-resolving model (CRM) simulations onto subdomains ranging in size from 8 × 8 to 256 × 256 km2. Then the ZM-based parameterization of vertical transport of moist static energy for scales smaller than the subdomain size (w'h'>¯ZM) are compared to those directly calculated from the CRM simulations (w'h'>¯CRM) for different subdomain sizes. The ensemble mean w'h'>¯CRM decreases by more than half as the subdomain size decreases from 128 to 8 km across while w'h'>¯ZM decreases with subdomain size only for strong convection cases and increases for weaker cases. The resolution dependence of w'h'>¯ZM is determined by the positive-definite grid-scale tendency of convective available potential energy (CAPE) in the convective quasi-equilibrium (QE) closure. Further analysis shows the actual grid-scale tendency of CAPE (before taking the positive definite value) and w'h'>¯CRM behave very similarly as the subdomain size changes because they are both tied to grid-scale advective tendencies. We can improve the resolution dependence of w'h'>¯ZM significantly by averaging the grid-scale tendency of CAPE over an appropriately large area surrounding each subdomain before taking its positive definite value. Even though the ensemble mean w'h'>¯CRM decreases with increasing resolution, its variability increases dramatically. w'h'>¯ZM cannot capture such increase in the variability, suggesting the need for stochastic treatment of convection at relatively high spatial resolution (8 or 16 km).
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Jablonowski, Christiane [Univ. of Michigan, Ann Arbor, MI (United States)
2015-12-14
The goals of this project were to (1) assess and quantify the sensitivity and scale-dependency of unresolved subgrid-scale mixing processes in NCAR’s Community Earth System Model (CESM), and (2) to improve the accuracy and skill of forthcoming CESM configurations on modern cubed-sphere and variable-resolution computational grids. The research thereby contributed to the description and quantification of uncertainties in CESM’s dynamical cores and their physics-dynamics interactions.
Large Eddy Simulation of an SD7003 Airfoil: Effects of Reynolds number and Subgrid-scale modeling
Sarlak, Hamid
2017-05-01
This paper presents results of a series of numerical simulations in order to study aerodynamic characteristics of the low Reynolds number Selig-Donovan airfoil, SD7003. Large Eddy Simulation (LES) technique is used for all computations at chord-based Reynolds numbers 10,000, 24,000 and 60,000 and simulations have been performed to primarily investigate the role of sub-grid scale (SGS) modeling on the dynamics of flow generated over the airfoil, which has not been dealt with in great detail in the past. It is seen that simulations are increasingly getting influenced by SGS modeling with increasing the Reynolds number, and the effect is visible even at a relatively low chord-Reynolds number of 60,000. Among the tested models, the dynamic Smagorinsky gives the poorest predictions of the flow, with overprediction of lift and a larger separation on airfoils suction side. Among various models, the implicit LES offers closest pressure distribution predictions compared with literature.
Li, Feng-Chen; Wang, Lu; Cai, Wei-Hua
2015-07-01
A mixed subgrid-scale (SGS) model based on coherent structures and temporal approximate deconvolution (MCT) is proposed for turbulent drag-reducing flows of viscoelastic fluids. The main idea of the MCT SGS model is to perform spatial filtering for the momentum equation and temporal filtering for the conformation tensor transport equation of turbulent flow of viscoelastic fluid, respectively. The MCT model is suitable for large eddy simulation (LES) of turbulent drag-reducing flows of viscoelastic fluids in engineering applications since the model parameters can be easily obtained. The LES of forced homogeneous isotropic turbulence (FHIT) with polymer additives and turbulent channel flow with surfactant additives based on MCT SGS model shows excellent agreements with direct numerical simulation (DNS) results. Compared with the LES results using the temporal approximate deconvolution model (TADM) for FHIT with polymer additives, this mixed SGS model MCT behaves better, regarding the enhancement of calculating parameters such as the Reynolds number. For scientific and engineering research, turbulent flows at high Reynolds numbers are expected, so the MCT model can be a more suitable model for the LES of turbulent drag-reducing flows of viscoelastic fluid with polymer or surfactant additives. Project supported by the China Postdoctoral Science Foundation (Grant No. 2011M500652), the National Natural Science Foundation of China (Grant Nos. 51276046 and 51206033), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20112302110020).
Wang, Qing; Zhao, Xinyu; Ihme, Matthias
2017-11-01
Particle-laden turbulent flows are important in numerous industrial applications, such as spray combustion engines, solar energy collectors etc. It is of interests to study this type of flows numerically, especially using large-eddy simulations (LES). However, capturing the turbulence-particle interaction in LES remains challenging due to the insufficient representation of the effect of sub-grid scale (SGS) dispersion. In the present work, a closure technique for the SGS dispersion using regularized deconvolution method (RDM) is assessed. RDM was proposed as the closure for the SGS dispersion in a counterflow spray that is studied numerically using finite difference method on a structured mesh. A presumed form of LES filter is used in the simulations. In the present study, this technique has been extended to finite volume method with an unstructured mesh, where no presumption on the filter form is required. The method is applied to a series of particle-laden turbulent jets. Parametric analyses of the model performance are conducted for flows with different Stokes numbers and Reynolds numbers. The results from LES will be compared against experiments and direct numerical simulations (DNS).
Le, A.-T.; Kim, J.; Coleman, G.
1996-11-01
One of the primary reasons dynamic subgrid-scale (SGS) models are more successful than those that are `hand-tuned' is thought to be their insensitivity to numerical and modeling parameters. Jiménez has recently demonstrated that large-eddy simulations (LES) of decaying isotropic turbulence using a dynamic Smagorinsky model yield correct decay rates -- even when the model is subjected to a range of artificial perturbations. The objective of the present study is to determine to what extent this `self-adjusting' feature of dynamic SGS models is found in LES of inhomogeneous flows. The effects of numerical and modeling parameters on the accuracy of LES solutions of fully developed and developing turbulent channel flow are studied, using a spectral code and various dynamic models (including those of Lilly et al. and Meneveau et al.); other modeling parameters tested include the filter-width ratio and the effective magnitude of the Smagorinsky coefficient. Numerical parameters include the form of the convective term and the type of test filter (sharp-cutoff versus tophat). The resulting LES statistics are found to be surprisingly sensitive to the various parameter choices, which implies that more care than is needed for homogeneous-flow simulations must be exercised when performing LES of inhomogeneous flows.
Kim, SeHyun; Kim, Hyun Mee
2017-05-01
The ensemble prediction system (EPS) is widely used in research and at operation center because it can represent the uncertainty of predicted atmospheric state and provide information of probabilities. The high-resolution (so-called "convection-permitting") limited area EPS can represent the convection and turbulence related to precipitation phenomena in more detail, but it is also much sensitive to small-scale or sub-grid scale processes. The convection and turbulence are represented using physical processes in the model and model errors occur due to sub-grid scale processes that were not resolved. This study examined the effect of considering sub-grid scale uncertainties using the high-resolution limited area EPS of the Korea Meteorological Administration (KMA). The developed EPS has horizontal resolution of 3 km and 12 ensemble members. The initial and boundary conditions were provided by the global model. The Random Parameters (RP) scheme was used to represent sub-grid scale uncertainties. The EPSs with and without the RP scheme were developed and the results were compared. During the one month period of July, 2013, a significant difference was shown in the spread of 1.5 m temperature and the Root Mean Square Error and spread of 10 m zonal wind due to application of the RP scheme. For precipitation forecast, the precipitation tended to be overestimated relative to the observation when the RP scheme was applied. Moreover, the forecast became more accurate for heavy precipitations and the longer forecast lead times. For two heavy rainfall cases occurred during the research period, the higher Equitable Threat Score was observed for heavy precipitations in the system with the RP scheme compared to the one without, demonstrating consistency with the statistical results for the research period. Therefore, the predictability for heavy precipitation phenomena that affected the Korean Peninsula increases if the RP scheme is used to consider sub-grid scale uncertainties
Sub-grid scale models for discontinuous Galerkin methods based on the Mori-Zwanzig formalism
Parish, Eric; Duraisamy, Karthk
2017-11-01
The optimal prediction framework of Chorin et al., which is a reformulation of the Mori-Zwanzig (M-Z) formalism of non-equilibrium statistical mechanics, provides a framework for the development of mathematically-derived closure models. The M-Z formalism provides a methodology to reformulate a high-dimensional Markovian dynamical system as a lower-dimensional, non-Markovian (non-local) system. In this lower-dimensional system, the effects of the unresolved scales on the resolved scales are non-local and appear as a convolution integral. The non-Markovian system is an exact statement of the original dynamics and is used as a starting point for model development. In this work, we investigate the development of M-Z-based closures model within the context of the Variational Multiscale Method (VMS). The method relies on a decomposition of the solution space into two orthogonal subspaces. The impact of the unresolved subspace on the resolved subspace is shown to be non-local in time and is modeled through the M-Z-formalism. The models are applied to hierarchical discontinuous Galerkin discretizations. Commonalities between the M-Z closures and conventional flux schemes are explored. This work was supported in part by AFOSR under the project ''LES Modeling of Non-local effects using Statistical Coarse-graining'' with Dr. Jean-Luc Cambier as the technical monitor.
Chen, Sheng; Tölke, Jonas; Krafczyk, Manfred
2009-08-01
Natural convection within an enclosed circular annular cavity formed by two concentric vertical cylinders is of fundamental interest and practical importance. Generally, the assumption of axisymmetric thermal flow is adopted for simulating such natural convections and the validity of the assumption of axisymmetric thermal flow is still held even for some turbulent convection. Usually the Rayleigh numbers (Ra) of realistic flows are very high. However, the work to design suitable and efficient lattice Boltzmann (LB) models on such flows is quite rare. To bridge the gap, in this paper a simple LB subgrid-scale (SGS) model, which is based on our recent work [S. Chen, J. Tölke, and M. Krafczyk, Phys. Rev. E 79, 016704 (2009); S. Chen, J. Tölke, S. Geller, and M. Krafczyk, Phys. Rev. E 78, 046703 (2008)], is proposed for simulating convectional flow with high Ra within an enclosed circular annular cavity. The key parameter for the SGS model can be quite easily and efficiently evaluated by the present model. The numerical experiments demonstrate that the present model works well for a large range of Ra and Prandtl number (Pr). Though in the present study a popularly used static Smagorinsky turbulence model is adopted to demonstrate how to develop a LB SGS model for simulating axisymmetric thermal flows with high Ra, other state-of-the-art turbulence models can be incorporated into the present model in the same way. In addition, the present model can be extended straightforwardly to simulate other axisymmetric convectional flows with high Ra, for example, turbulent convection with internal volumetric heat generation in a vertical cylinder, which is an important simplified representation of a nuclear reactor.
A Dynamic Subgrid Scale Model for Large Eddy Simulations Based on the Mori-Zwanzig Formalism
Parish, Eric J
2016-01-01
The development of reduced models for complex systems that lack scale separation remains one of the principal challenges in computational physics. The optimal prediction framework of Chorin et al., which is a reformulation of the Mori-Zwanzig (M-Z) formalism of non-equilibrium statistical mechanics, provides a methodology for the development of mathematically-derived reduced models of dynamical systems. Several promising models have emerged from the optimal prediction community and have found application in molecular dynamics and turbulent flows. In this work, a novel M-Z-based closure model that addresses some of the deficiencies of existing methods is developed. The model is constructed by exploiting similarities between two levels of coarse-graining via the Germano identity of fluid mechanics and by assuming that memory effects have a finite temporal support. The appeal of the proposed model, which will be referred to as the `dynamic-$\\tau$' model, is that it is parameter-free and has a structural form imp...
Directory of Open Access Journals (Sweden)
J. R. Melton
2014-02-01
Full Text Available Terrestrial ecosystem models commonly represent vegetation in terms of plant functional types (PFTs and use their vegetation attributes in calculations of the energy and water balance as well as to investigate the terrestrial carbon cycle. Sub-grid scale variability of PFTs in these models is represented using different approaches with the "composite" and "mosaic" approaches being the two end-members. The impact of these two approaches on the global carbon balance has been investigated with the Canadian Terrestrial Ecosystem Model (CTEM v 1.2 coupled to the Canadian Land Surface Scheme (CLASS v 3.6. In the composite (single-tile approach, the vegetation attributes of different PFTs present in a grid cell are aggregated and used in calculations to determine the resulting physical environmental conditions (soil moisture, soil temperature, etc. that are common to all PFTs. In the mosaic (multi-tile approach, energy and water balance calculations are performed separately for each PFT tile and each tile's physical land surface environmental conditions evolve independently. Pre-industrial equilibrium CLASS-CTEM simulations yield global totals of vegetation biomass, net primary productivity, and soil carbon that compare reasonably well with observation-based estimates and differ by less than 5% between the mosaic and composite configurations. However, on a regional scale the two approaches can differ by > 30%, especially in areas with high heterogeneity in land cover. Simulations over the historical period (1959–2005 show different responses to evolving climate and carbon dioxide concentrations from the two approaches. The cumulative global terrestrial carbon sink estimated over the 1959–2005 period (excluding land use change (LUC effects differs by around 5% between the two approaches (96.3 and 101.3 Pg, for the mosaic and composite approaches, respectively and compares well with the observation-based estimate of 82.2 ± 35 Pg C over the same
Baya Toda, Hubert; Cabrit, Olivier; Truffin, Karine; Bruneaux, Gilles; Nicoud, Franck
2014-07-01
Large-Eddy Simulation (LES) in complex geometries and industrial applications like piston engines, gas turbines, or aircraft engines requires the use of advanced subgrid-scale (SGS) models able to take into account the main flow features and the turbulence anisotropy. Keeping this goal in mind, this paper reports a LES-dedicated experiment of a pulsatile hot-jet impinging a flat-plate in the presence of a cold turbulent cross-flow. Unlike commonly used academic test cases, this configuration involves different flow features encountered in complex configurations: shear/rotating regions, stagnation point, wall-turbulence, and the propagation of a vortex ring along the wall. This experiment was also designed with the aim to use quantitative and nonintrusive optical diagnostics such as Particle Image Velocimetry, and to easily perform a LES involving a relatively simple geometry and well-controlled boundary conditions. Hence, two eddy-viscosity-based SGS models are investigated: the dynamic Smagorinsky model [M. Germano, U. Piomelli, P. Moin, and W. Cabot, "A dynamic subgrid-scale eddy viscosity model," Phys. Fluids A 3(7), 1760-1765 (1991)] and the σ-model [F. Nicoud, H. B. Toda, O. Cabrit, S. Bose, and J. Lee, "Using singular values to build a subgrid-scale model for large eddy simulations," Phys. Fluids 23(8), 085106 (2011)]. Both models give similar results during the first phase of the experiment. However, it was found that the dynamic Smagorinsky model could not accurately predict the vortex-ring propagation, while the σ-model provides a better agreement with the experimental measurements. Setting aside the implementation of the dynamic procedure (implemented here in its simplest form, i.e., without averaging over homogeneous directions and with clipping of negative values to ensure numerical stability), it is suggested that the mitigated predictions of the dynamic Smagorinsky model are due to the dynamic constant, which strongly depends on the mesh resolution
Maulik, Romit
2016-01-01
In this paper, we introduce a relaxation filtering closure approach to account for subgrid scale effects in explicitly filtered large eddy simulations using the concept of anisotropic diffusion. We utilize the Perona-Malik diffusion model and demonstrate its shock capturing ability and spectral performance for solving the Burgers turbulence problem, which is a simplified prototype for more realistic turbulent flows showing the same quadratic nonlinearity. Our numerical assessments present the behavior of various diffusivity functions in conjunction with a detailed sensitivity analysis with respect to the free modeling parameters. In comparison to direct numerical simulation (DNS) and under-resolved DNS results, we find that the proposed closure model is efficient in the prevention of energy accumulation at grid cut-off and is also adept at preventing any possible spurious numerical oscillations due to shock formation under the optimal parameter choices. In contrast to other relaxation filtering approaches, it...
Recursive renormalization group theory based subgrid modeling
Zhou, YE
1991-01-01
Advancing the knowledge and understanding of turbulence theory is addressed. Specific problems to be addressed will include studies of subgrid models to understand the effects of unresolved small scale dynamics on the large scale motion which, if successful, might substantially reduce the number of degrees of freedom that need to be computed in turbulence simulation.
A Three-Dimensional Scale-adaptive Turbulent Kinetic Energy Model in ARW-WRF Model
Zhang, Xu; Bao, Jian-Wen; Chen, Baode
2017-04-01
A new three-dimensional (3D) turbulent kinetic energy (TKE) subgrid mixing model is developed to address the problem of simulating the convective boundary layer (CBL) across the terra incognita in the Advanced Research version of the Weather Research and Forecasting Model (ARW-WRF). The new model combines the horizontal and vertical subgrid turbulent mixing into a single energetically consistent framework, in contrast to the convectional one-dimensional (1D) planetary boundary layer (PBL) schemes. The transition between large-eddy simulation (LES) and mesoscale limit is accomplished in the new scale-adaptive model. A series of dry CBL and real-time simulations using the WRF model are carried out, in which the newly-developed, scale-adaptive, more general and energetically consistent TKE-based model is compared with the conventional 1D TKE-based PBL schemes for parameterizing vertical subgrid turbulent mixing against the WRF LES dataset and observations. The characteristics of the WRF-simulated results using the new and conventional schemes are compared. The importance of including the nonlocal component in the vertical buoyancy specification in the newly-developed general TKE-based scheme is illustrated. The improvements of the new scheme over convectional PBL schemes across the terra incognita can be seen in the partitioning of vertical flux profiles. Through comparing the results from the simulations against the WRF LES dataset and observations, we will show the feasibility of using the new scheme in the WRF model in the lieu of the conventional PBL parameterization schemes.
Dall'Ozzo, C.; Carissimo, B.; Musson-Genon, L.; Dupont, E.; Milliez, M.
2012-04-01
The study of a whole diurnal cycle of the atmospheric boundary layer evolving through unstable, neutral and stable states is essential to test a model applicable to the dispersion of pollutants. Consequently a LES of a diurnal cycle is performed and compared to observations from the Wangara experiment (Day 33-34). All simulations are done with Code_Saturne [1] an open source CFD code. The synthetic eddy method (SEM) [2] is implemented to initialize turbulence at the beginning of the simulation. Two different subgrid-scale (SGS) models are tested: the Smagorinsky model [3],[4] and the dynamical Wong and Lilly model [5]. The first one, the most classical, uses a Smagorinsky constant Cs to parameterize the dynamical turbulent viscosity while the second one relies on a variable C. Cs remains insensitive to the atmospheric stability level in contrary to the parameter C determined by the Wong and Lilly model. It is based on the error minimization of the difference between the tensors of the resolved turbulent stress (Lij) and the difference of the SGS stress tensors at two different filter scales (Mij). Furthermore, the thermal eddy diffusivity, as opposed to the Smagorinsky model, is calculated with a dynamical Prandtl number determination. The results are confronted to previous simulations from Basu et al. (2008) [6], using a locally averaged scale-dependent dynamic (LASDD) SGS model, and to previous RANS simulations. The accuracy in reproducing the experimental atmospheric conditions is discussed, especially regarding the night time low-level jet formation. In addition, the benefit of the utilization of a coupled radiative model is discussed.
Weiner, Andre; Bothe, Dieter
2017-10-01
This paper presents a novel subgrid scale (SGS) model for simulating convection-dominated species transport at deformable fluid interfaces. One possible application is the Direct Numerical Simulation (DNS) of mass transfer from rising bubbles. The transport of a dissolving gas along the bubble-liquid interface is determined by two transport phenomena: convection in streamwise direction and diffusion in interface normal direction. The convective transport for technical bubble sizes is several orders of magnitude higher, leading to a thin concentration boundary layer around the bubble. A true DNS, fully resolving hydrodynamic and mass transfer length scales results in infeasible computational costs. Our approach is therefore a DNS of the flow field combined with a SGS model to compute the mass transfer between bubble and liquid. An appropriate model-function is used to compute the numerical fluxes on all cell faces of an interface cell. This allows to predict the mass transfer correctly even if the concentration boundary layer is fully contained in a single cell layer around the interface. We show that the SGS-model reduces the resolution requirements at the interface by a factor of ten and more. The integral flux correction is also applicable to other thin boundary layer problems. Two flow regimes are investigated to validate the model. A semi-analytical solution for creeping flow is used to assess local and global mass transfer quantities. For higher Reynolds numbers ranging from Re = 100 to Re = 460 and Péclet numbers between Pe =104 and Pe = 4 ṡ106 we compare the global Sherwood number against correlations from literature. In terms of accuracy, the predicted mass transfer never deviates more than 4% from the reference values.
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Bogenschutz, Peter [National Center for Atmospheric Research, Boulder, CO (United States); Moeng, Chin-Hoh [National Center for Atmospheric Research, Boulder, CO (United States)
2015-10-13
The PI’s at the National Center for Atmospheric Research (NCAR), Chin-Hoh Moeng and Peter Bogenschutz, have primarily focused their time on the implementation of the Simplified-Higher Order Turbulence Closure (SHOC; Bogenschutz and Krueger 2013) to the Multi-scale Modeling Framework (MMF) global model and testing of SHOC on deep convective cloud regimes.
Medvedev, A. S.; Yigit, E.; Kutepov, A.; Feofilov, A.
2011-12-01
Atmospheric fluctuations produced by GWs are a substantial source of momentum and energy in the thermosphere (Yigit et al., 2009). These fluctuations also affect radiative transfer and, ultimately, the radiative heating/cooling rates. Recently, Kutepov et al. (2007) developed a methodology to account for radiative effects of subgrid-scale GWs not captured by general circulation models (GCMs). It has been extended by Kutepov et al (2011) to account not only for wave-induced variations of temperature, but also of CO2 and atomic oxygen. It was shown that these GWs can cause additional cooling of up to 3 K/day around mesopause. A key parameter for calculating the additional cooling is the temperature variance associated with GWs, which is a subproduct of conventional GW schemes. In this study, the parameterization of Kutepov et al. (2011) has been implemented into a 3-D comprehensive GCM that incorporates the effects of unresolved GWs via the extended nonlinear scheme of Yigit et al. (2008). Simulated net effects of the additional radiative CO2 cooling on the temperature and wind in the mesosphere and lower thermosphere are presented and discussed for solstice conditions. 1. Kutepov, A. A, A. G. Feofilov, A. S. Medvedev, A. W. A. Pauldrach, and P. Hartogh (2007), Geophys. Res. Lett. 34, L24807, doi:10.1029/2007GL032392. 2. Kutepov, A. A., A. G. Feofilov, A. S. Medvedev, U. Berger, and M. Kaufmann (2011), submitted to Geophys. Res. Letts. 3. Yigit, E., A. D. Aylward, and A. S. Medvedev (2008), J. Geophys. Res., 113, D19106, doi:10.1029/2008JD010135. 4. Yigit, E., A. S. Medvedev, A. D. Aylward, P. Hartogh, and M. J. Harris (2009), J. Geophys. Res., 114, D07101, doi:10.1029/2008JD011132.
Modeling lightning-NOx chemistry on a sub-grid scale in a global chemical transport model
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A. Gressent
2016-05-01
Full Text Available For the first time, a plume-in-grid approach is implemented in a chemical transport model (CTM to parameterize the effects of the nonlinear reactions occurring within high concentrated NOx plumes from lightning NOx emissions (LNOx in the upper troposphere. It is characterized by a set of parameters including the plume lifetime, the effective reaction rate constant related to NOx–O3 chemical interactions, and the fractions of NOx conversion into HNO3 within the plume. Parameter estimates were made using the Dynamical Simple Model of Atmospheric Chemical Complexity (DSMACC box model, simple plume dispersion simulations, and the 3-D Meso-NH (non-hydrostatic mesoscale atmospheric model. In order to assess the impact of the LNOx plume approach on the NOx and O3 distributions on a large scale, simulations for the year 2006 were performed using the GEOS-Chem global model with a horizontal resolution of 2° × 2.5°. The implementation of the LNOx parameterization implies an NOx and O3 decrease on a large scale over the region characterized by a strong lightning activity (up to 25 and 8 %, respectively, over central Africa in July and a relative increase downwind of LNOx emissions (up to 18 and 2 % for NOx and O3, respectively, in July. The calculated variability in NOx and O3 mixing ratios around the mean value according to the known uncertainties in the parameter estimates is at a maximum over continental tropical regions with ΔNOx [−33.1, +29.7] ppt and ΔO3 [−1.56, +2.16] ppb, in January, and ΔNOx [−14.3, +21] ppt and ΔO3 [−1.18, +1.93] ppb, in July, mainly depending on the determination of the diffusion properties of the atmosphere and the initial NO mixing ratio injected by lightning. This approach allows us (i to reproduce a more realistic lightning NOx chemistry leading to better NOx and O3 distributions on the large scale and (ii to focus on other improvements to reduce remaining uncertainties from processes
Chen, Juhui; Yin, Weijie; Wang, Shuai; Meng, Cheng; Li, Jiuru; Qin, Bai; Yu, Guangbin
2016-07-01
Large-eddy simulation (LES) approach is used for gas turbulence, and eddy dissipation concept (EDC)-sub-grid scale (SGS) reaction model is employed for reactions in small eddies. The simulated gas molar fractions are in better agreement with experimental data with EDC-SGS reaction model. The effect of reactions in small eddies on biomass gasification is emphatically analyzed with EDC-SGS reaction model. The distributions of the SGS reaction rates which represent the reactions in small eddies with particles concentration and temperature are analyzed. The distributions of SGS reaction rates have the similar trend with those of total reactions rates and the values account for about 15% of the total reactions rates. The heterogeneous reaction rates with EDC-SGS reaction model are also improved during the biomass gasification process in bubbling fluidized bed. Copyright © 2016 Elsevier Ltd. All rights reserved.
Kinetic reduction of mill scale via hydrogen
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Gaballah N.M.
2014-01-01
Full Text Available Mill scale is very attractive industrial waste since it is rich in iron (about = 72 % Fe and it is suiTab. for direct recycling to the blast furnace via sintering plant. In this paper the characterizations of raw materials were studied by different methods of analyses. The produced briquettes were reduced with different amounts of hydrogen at varying temperatures, and the reduction kinetics was determined. Two models were applied and the energy of activation was calculated.
Shastry, A. R.; Durand, M. T.; Fernandez, A.; Hamilton, I.; Kari, S.; Labara, B.; Laborde, S.; Mark, B. G.; Moritz, M.; Neal, J. C.; Phang, S. C.
2015-12-01
Modeling Regime Shifts in the Logone floodplain (MORSL) is an ongoing interdisciplinary project at The Ohio State University studying the ecological, social and hydrological system of the region. This floodplain, located in Northern Cameroon, is part of the Lake Chad basin. Between September and October the floodplain is inundated by the overbank flow from the Logone River, which is important for agriculture and fishing. Fishermen build canals to catch fish during the flood's recession to the river by installing fishnets at the intersection of the canals and the river. Fishing canals thus connect the river to natural depressions of the terrain, which act as seasonal ponds during this part of the year. Annual increase in the number of canals affect hydraulics and hence fishing in the region. In this study, the Bara region (1 km2) of the Logone floodplain, through which Lorome Mazra flows, is modeled using LISFLOOD-FP, a raster-based model with sub-grid parameterizations of canals. The aim of the study is to find out how the small-scale, local features like canals and fishnets govern the flow, so that it can be incorporated in a large-scale model of the floodplain at a coarser spatial resolution. We will also study the effect of increasing number of canals on the flooding pattern. We use a simplified version of the hydraulic system at a grid-cell size of 30-m, using synthetic topography, parameterized fishing canals, and representing fishnets as trash screens. The inflow at Bara is obtained from a separate, lower resolution (1-km grid-cell) model run, which is forced by daily discharge records obtained from Katoa, located about 25-km to the south of Bara. The model appropriately captures the rise and recession of the annual flood, supporting use of the LISFLOOD-FP approach. Predicted water levels at specific points in the river, the canals, the depression and the floodplain will be compared to field measured heights of flood recession in Bara, November 2014.
Birefringent dispersive FDTD subgridding scheme
De Deckere, B; Van Londersele, Arne; De Zutter, Daniël; Vande Ginste, Dries
2016-01-01
A novel 2D finite difference time domain (FDTD) subgridding method is proposed, only subject to the Courant limit of the coarse grid. By making mu or epsilon inside the subgrid dispersive, unconditional stability is induced at the cost of a sparse, implicit set of update equations. By only adding dispersion along preferential directions, it is possible to dramatically reduce the rank of the matrix equation that needs to be solved.
Extracellular enzyme kinetics scale with resource availability
Sinsabaugh, Robert L.; Belnap, Jayne; Findlay, Stuart G.; Follstad Shah, Jennifer J.; Hill, Brian H.; Kuehn, Kevin A.; Kuske, Cheryl; Litvak, Marcy E.; Martinez, Noelle G.; Moorhead, Daryl L.; Warnock, Daniel D.
2014-01-01
Microbial community metabolism relies on external digestion, mediated by extracellular enzymes that break down complex organic matter into molecules small enough for cells to assimilate. We analyzed the kinetics of 40 extracellular enzymes that mediate the degradation and assimilation of carbon, nitrogen and phosphorus by diverse aquatic and terrestrial microbial communities (1160 cases). Regression analyses were conducted by habitat (aquatic and terrestrial), enzyme class (hydrolases and oxidoreductases) and assay methodology (low affinity and high affinity substrates) to relate potential reaction rates to substrate availability. Across enzyme classes and habitats, the scaling relationships between apparent Vmax and apparent Km followed similar power laws with exponents of 0.44 to 0.67. These exponents, called elasticities, were not statistically distinct from a central value of 0.50, which occurs when the Km of an enzyme equals substrate concentration, a condition optimal for maintenance of steady state. We also conducted an ecosystem scale analysis of ten extracellular hydrolase activities in relation to soil and sediment organic carbon (2,000–5,000 cases/enzyme) that yielded elasticities near 1.0 (0.9 ± 0.2, n = 36). At the metabolomic scale, the elasticity of extracellular enzymatic reactions is the proportionality constant that connects the C:N:P stoichiometries of organic matter and ecoenzymatic activities. At the ecosystem scale, the elasticity of extracellular enzymatic reactions shows that organic matter ultimately limits effective enzyme binding sites. Our findings suggest that one mechanism by which microbial communities maintain homeostasis is regulating extracellular enzyme expression to optimize the short-term responsiveness of substrate acquisition. The analyses also show that, like elemental stoichiometry, the fundamental attributes of enzymatic reactions can be extrapolated from biochemical to community and ecosystem scales.
A subgrid parameterization scheme for precipitation
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S. Turner
2012-04-01
Full Text Available With increasing computing power, the horizontal resolution of numerical weather prediction (NWP models is improving and today reaches 1 to 5 km. Nevertheless, clouds and precipitation formation are still subgrid scale processes for most cloud types, such as cumulus and stratocumulus. Subgrid scale parameterizations for water vapor condensation have been in use for many years and are based on a prescribed probability density function (PDF of relative humidity spatial variability within the model grid box, thus providing a diagnosis of the cloud fraction. A similar scheme is developed and tested here. It is based on a prescribed PDF of cloud water variability and a threshold value of liquid water content for droplet collection to derive a rain fraction within the model grid. Precipitation of rainwater raises additional concerns relative to the overlap of cloud and rain fractions, however. The scheme is developed following an analysis of data collected during field campaigns in stratocumulus (DYCOMS-II and fair weather cumulus (RICO and tested in a 1-D framework against large eddy simulations of these observed cases. The new parameterization is then implemented in a 3-D NWP model with a horizontal resolution of 2.5 km to simulate real cases of precipitating cloud systems over France.
A new downscaling method for sub-grid turbulence modeling
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L. Rottner
2017-06-01
Full Text Available In this study we explore a new way to model sub-grid turbulence using particle systems. The ability of particle systems to model small-scale turbulence is evaluated using high-resolution numerical simulations. These high-resolution data are averaged to produce a coarse-grid velocity field, which is then used to drive a complete particle-system-based downscaling. Wind fluctuations and turbulent kinetic energy are compared between the particle simulations and the high-resolution simulation. Despite the simplicity of the physical model used to drive the particles, the results show that the particle system is able to represent the average field. It is shown that this system is able to reproduce much finer turbulent structures than the numerical high-resolution simulations. In addition, this study provides an estimate of the effective spatial and temporal resolution of the numerical models. This highlights the need for higher-resolution simulations in order to evaluate the very fine turbulent structures predicted by the particle systems. Finally, a study of the influence of the forcing scale on the particle system is presented.
Kinetic Scale Structure of Low-frequency Waves and Fluctuations
Energy Technology Data Exchange (ETDEWEB)
López, Rodrigo A.; Yoon, Peter H. [Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742 (United States); Viñas, Adolfo F. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, MD 20771 (United States); Araneda, Jaime A., E-mail: rlopezh@umd.edu, E-mail: yoonp@umd.edu [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)
2017-08-10
The dissipation of solar wind turbulence at kinetic scales is believed to be important for the heating of the corona and for accelerating the wind. The linear Vlasov kinetic theory is a useful tool for identifying various wave modes, including kinetic Alfvén, fast magnetosonic/whistler, and ion-acoustic (or kinetic slow), and their possible roles in the dissipation. However, the kinetic mode structure in the vicinity of ion-cyclotron modes is not clearly understood. The present paper aims to further elucidate the structure of these low-frequency waves by introducing discrete particle effects through hybrid simulations and Klimontovich formalism of spontaneous emission theory. The theory and simulation of spontaneously emitted low-frequency fluctuations are employed to identify and distinguish the detailed mode structures associated with ion-Bernstein modes versus quasi-modes. The spontaneous emission theory and simulation also confirm the findings of the Vlasov theory in that the kinetic Alfvén waves can be defined over a wide range of frequencies, including the proton cyclotron frequency and its harmonics, especially for high-beta plasmas. This implies that these low-frequency modes may play predominant roles even in the fully kinetic description of kinetic scale turbulence and dissipation despite the fact that cyclotron harmonic and Bernstein modes may also play important roles in wave–particle interactions.
Electron Heating at Kinetic Scales in Magnetosheath Turbulence
Chasapis, Alexandros; Matthaeus, W. H.; Parashar, T. N.; Lecontel, O.; Retino, A.; Breuillard, H.; Khotyaintsev, Y.; Vaivads, A.; Lavraud, B.; Eriksson, E.;
2017-01-01
We present a statistical study of coherent structures at kinetic scales, using data from the Magnetospheric Multiscale mission in the Earths magnetosheath. We implemented the multi-spacecraft partial variance of increments (PVI) technique to detect these structures, which are associated with intermittency at kinetic scales. We examine the properties of the electron heating occurring within such structures. We find that, statistically, structures with a high PVI index are regions of significant electron heating. We also focus on one such structure, a current sheet, which shows some signatures consistent with magnetic reconnection. Strong parallel electron heating coincides with whistler emissions at the edges of the current sheet.
Kinetic energy budgets during the life cycle of intense convective activity
Fuelberg, H. E.; Scoggins, J. R.
1978-01-01
Synoptic-scale data at three- and six-hour intervals are employed to study the relationship between changing kinetic energy variables and the life cycles of two severe squall lines. The kinetic energy budgets indicate a high degree of kinetic energy generation, especially pronounced near the jet-stream level. Energy losses in the storm environment are due to the transfer of kinetic energy from grid to subgrid scales of motion; large-scale upward vertical motion carries aloft the kinetic energy generated by storm activity at lower levels. In general, the time of maximum storm intensity is also the time of maximum energy conversion and transport.
Vlasov simulations of kinetic Alfvén waves at proton kinetic scales
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Vásconez, C. L. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Observatorio Astronómico de Quito, Escuela Politécnica Nacional, Quito (Ecuador); Valentini, F.; Veltri, P. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Camporeale, E. [Centrum Wiskunde and Informatica, Amsterdam (Netherlands)
2014-11-15
Kinetic Alfvén waves represent an important subject in space plasma physics, since they are thought to play a crucial role in the development of the turbulent energy cascade in the solar wind plasma at short wavelengths (of the order of the proton gyro radius ρ{sub p} and/or inertial length d{sub p} and beyond). A full understanding of the physical mechanisms which govern the kinetic plasma dynamics at these scales can provide important clues on the problem of the turbulent dissipation and heating in collisionless systems. In this paper, hybrid Vlasov-Maxwell simulations are employed to analyze in detail the features of the kinetic Alfvén waves at proton kinetic scales, in typical conditions of the solar wind environment (proton plasma beta β{sub p} = 1). In particular, linear and nonlinear regimes of propagation of these fluctuations have been investigated in a single-wave situation, focusing on the physical processes of collisionless Landau damping and wave-particle resonant interaction. Interestingly, since for wavelengths close to d{sub p} and β{sub p} ≃ 1 (for which ρ{sub p} ≃ d{sub p}) the kinetic Alfvén waves have small phase speed compared to the proton thermal velocity, wave-particle interaction processes produce significant deformations in the core of the particle velocity distribution, appearing as phase space vortices and resulting in flat-top velocity profiles. Moreover, as the Eulerian hybrid Vlasov-Maxwell algorithm allows for a clean almost noise-free description of the velocity space, three-dimensional plots of the proton velocity distribution help to emphasize how the plasma departs from the Maxwellian configuration of thermodynamic equilibrium due to nonlinear kinetic effects.
Shrestha, R. K.; Arora, V.; Melton, J. R.
2014-12-01
Vegetation is a dynamic component of the earth system that affects weather and climate at hourly to centennial time scales. However, most current dynamic vegetation models do not explicitly simulate competition among Plant Functional Types (PFTs). Here we use the coupled CLASS-CTEM model (Canadian Land Surface Scheme coupled to Canadian Terrestrial Ecosystem Model) to explicitly simulate competition between nine PFTs for available space using a modified version of Lotka - Volterra (LV) predator-prey equations. The nine PFTs include evergreen and deciduous needleleaf trees, evergreen and cold and drought deciduous broadleaf trees and C3 and C4 crops and grasses. The CLASS-CTEM model can be configured either in the composite (single tile) or the mosaic (multiple tiles) mode. Our results show that the model is sensitive to the chosen mode. The simulated fractional coverage of PFTs are similar between two approaches at some locations whereas at the other locations the two approaches yield different results. The simulated fractional coverage of PFTs are also compared with the available observations-based estimates. Simulated results at selected locations across the globe show that the model is able to realistically simulate the fractional coverage of tree and grass PFTs and the bare fraction, as well as the fractional coverage of individual tree and grass PFTs. Along with the observed patterns of vegetation distribution the CLASS-CTEM modelling framework is also able to simulate realistic succession patterns. Some differences remain and these are attributed to the coarse spatial resolution of the model (~3.75°) and the limited number of PFTs represented in the model.
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Weijian Guo
2015-05-01
Full Text Available Spatial variability plays an important role in nonlinear hydrologic processes. Due to the limitation of computational efficiency and data resolution, subgrid variability is usually assumed to be uniform for most grid-based rainfall-runoff models, which leads to the scale-dependence of model performances. In this paper, the scale effect on the Grid-Xinanjiang model was examined. The bias of the estimation of precipitation, runoff, evapotranspiration and soil moisture at the different grid scales, along with the scale-dependence of the effective parameters, highlights the importance of well representing the subgrid variability. This paper presents a subgrid parameterization method to incorporate the subgrid variability of the soil storage capacity, which is a key variable that controls runoff generation and partitioning in the Grid-Xinanjiang model. In light of the similar spatial pattern and physical basis, the soil storage capacity is correlated with the topographic index, whose spatial distribution can more readily be measured. A beta distribution is introduced to represent the spatial distribution of the soil storage capacity within the grid. The results derived from the Yanduhe Basin show that the proposed subgrid parameterization method can effectively correct the watershed soil storage capacity curve. Compared to the original Grid-Xinanjiang model, the model performances are quite consistent at the different grid scales when the subgrid variability is incorporated. This subgrid parameterization method reduces the recalibration necessity when the Digital Elevation Model (DEM resolution is changed. Moreover, it improves the potential for the application of the distributed model in the ungauged basin.
Subgrid Modeling Geomorphological and Ecological Processes in Salt Marsh Evolution
Shi, F.; Kirby, J. T., Jr.; Wu, G.; Abdolali, A.; Deb, M.
2016-12-01
Numerical modeling a long-term evolution of salt marshes is challenging because it requires an extensive use of computational resources. Due to the presence of narrow tidal creeks, variations of salt marsh topography can be significant over spatial length scales on the order of a meter. With growing availability of high-resolution bathymetry measurements, like LiDAR-derived DEM data, it is increasingly desirable to run a high-resolution model in a large domain and for a long period of time to get trends of sedimentation patterns, morphological change and marsh evolution. However, high spatial-resolution poses a big challenge in both computational time and memory storage, when simulating a salt marsh with dimensions of up to O(100 km^2) with a small time step. In this study, we have developed a so-called Pre-storage, Sub-grid Model (PSM, Wu et al., 2015) for simulating flooding and draining processes in salt marshes. The simulation of Brokenbridge salt marsh, Delaware, shows that, with the combination of the sub-grid model and the pre-storage method, over 2 orders of magnitude computational speed-up can be achieved with minimal loss of model accuracy. We recently extended PSM to include a sediment transport component and models for biomass growth and sedimentation in the sub-grid model framework. The sediment transport model is formulated based on a newly derived sub-grid sediment concentration equation following Defina's (2000) area-averaging procedure. Suspended sediment transport is modeled by the advection-diffusion equation in the coarse grid level, but the local erosion and sedimentation rates are integrated over the sub-grid level. The morphological model is based on the existing morphological model in NearCoM (Shi et al., 2013), extended to include organic production from the biomass model. The vegetation biomass is predicted by a simple logistic equation model proposed by Marani et al. (2010). The biomass component is loosely coupled with hydrodynamic and
A simple kinetic theory of auroral arc scales
Chiu, Y. T.
1986-01-01
A kinetic theory of the origins of the auroral arc scale spectrum is presented in this paper. The conceptual basis of the theory is current conservation in a turbulent plasma at the magnetospheric equatorial region in which a field-aligned current is generated and the local electrostatic potential structure is forced to adjust to the presence of the field-aligned current. This simple model uses an ad hoc Ohm's law relationship between the perpendicular current and the perpendicular electric field, but with a negative conductance in the generator region so that J(perpendicular) x E(perpendicular) is less than 0. An exact solution of a simple model of the concept yields a bistatic auroral generator for which multiple-arc formation is predicted if the field-aligned current exceeds a critical value. The predicted scale spectrum is inversely proportional to the square root of the field-aligned current strength spectrum.
Receptivity to Kinetic Fluctuations: A Multiple Scales Approach
Edwards, Luke; Tumin, Anatoli
2017-11-01
The receptivity of high-speed compressible boundary layers to kinetic fluctuations (KF) is considered within the framework of fluctuating hydrodynamics. The formulation is based on the idea that KF-induced dissipative fluxes may lead to the generation of unstable modes in the boundary layer. Fedorov and Tumin solved the receptivity problem using an asymptotic matching approach which utilized a resonant inner solution in the vicinity of the generation point of the second Mack mode. Here we take a slightly more general approach based on a multiple scales WKB ansatz which requires fewer assumptions about the behavior of the stability spectrum. The approach is modeled after the one taken by Luchini to study low speed incompressible boundary layers over a swept wing. The new framework is used to study examples of high-enthalpy, flat plate boundary layers whose spectra exhibit nuanced behavior near the generation point, such as first mode instabilities and near-neutral evolution over moderate length scales. The configurations considered exhibit supersonic unstable second Mack modes despite the temperature ratio Tw /Te > 1 , contrary to prior expectations. Supported by AFOSR and ONR.
MicroScale Thermophoresis (MST) for studying actin polymerization kinetics.
Topf, Andrea; Franz, Peter; Tsiavaliaris, Georgios
2017-10-01
Here, we present a MicroScale Thermophoresis (MST)-based assay for in vitro assessment of actin polymerization. By monitoring the thermophoretic behavior of ATTO488-labeled actin in a temperature gradient over time, we could follow polymerization in real time and resolve its three characteristic phases: nucleation, elongation, and steady-state equilibration. Titration experiments allowed us to evaluate the effects of actin-binding proteins (ABPs) on polymerization, including DNase I-induced inhibition and mDia2FH1FH2 (mDia2)-assisted acceleration of nucleation. The corresponding rates of actin filament elongation were quantitatively determined, yielding values in good agreement with those obtained using the pyrene-actin polymerization assay. Finally, we measured the effect of myosin on actin polymerization, circumventing the problems of fluorescence quenching and signal disturbance that occur with other techniques. MST is a simple and valuable research tool for investigating actin kinetics covering a wide range of molecular interactions, with low protein consumption.
Microsecond time-scale kinetics of transient biochemical reactions.
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Sandra Mitić
Full Text Available To afford mechanistic studies in enzyme kinetics and protein folding in the microsecond time domain we have developed a continuous-flow microsecond time-scale mixing instrument with an unprecedented dead-time of 3.8 ± 0.3 μs. The instrument employs a micro-mixer with a mixing time of 2.7 μs integrated with a 30 mm long flow-cell of 109 μm optical path length constructed from two parallel sheets of silver foil; it produces ultraviolet-visible spectra that are linear in absorbance up to 3.5 with a spectral resolution of 0.4 nm. Each spectrum corresponds to a different reaction time determined by the distance from the mixer outlet, and by the fluid flow rate. The reaction progress is monitored in steps of 0.35 μs for a total duration of ~600 μs. As a proof of principle the instrument was used to study spontaneous protein refolding of pH-denatured cytochrome c. Three folding intermediates were determined: after a novel, extremely rapid initial phase with τ = 4.7 μs, presumably reflecting histidine re-binding to the iron, refolding proceeds with time constants of 83 μs and 345 μs to a coordinatively saturated low-spin iron form in quasi steady state. The time-resolution specifications of our spectrometer for the first time open up the general possibility for comparison of real data and molecular dynamics calculations of biomacromolecules on overlapping time scales.
A scale invariance criterion for LES parametrizations
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Urs Schaefer-Rolffs
2015-01-01
Full Text Available Turbulent kinetic energy cascades in fluid dynamical systems are usually characterized by scale invariance. However, representations of subgrid scales in large eddy simulations do not necessarily fulfill this constraint. So far, scale invariance has been considered in the context of isotropic, incompressible, and three-dimensional turbulence. In the present paper, the theory is extended to compressible flows that obey the hydrostatic approximation, as well as to corresponding subgrid-scale parametrizations. A criterion is presented to check if the symmetries of the governing equations are correctly translated into the equations used in numerical models. By applying scaling transformations to the model equations, relations between the scaling factors are obtained by demanding that the mathematical structure of the equations does not change.The criterion is validated by recovering the breakdown of scale invariance in the classical Smagorinsky model and confirming scale invariance for the Dynamic Smagorinsky Model. The criterion also shows that the compressible continuity equation is intrinsically scale-invariant. The criterion also proves that a scale-invariant turbulent kinetic energy equation or a scale-invariant equation of motion for a passive tracer is obtained only with a dynamic mixing length. For large-scale atmospheric flows governed by the hydrostatic balance the energy cascade is due to horizontal advection and the vertical length scale exhibits a scaling behaviour that is different from that derived for horizontal length scales.
A Unified Gas Kinetic Scheme for Multi-scale Plasma Transport
Liu, Chang
2016-01-01
A unified gas kinetic scheme (UGKS) for multi-scale and multi-component plasma transport is constructed. The current scheme is a direct modeling method, where the time evolution solutions from the Vlasov-BGK equations for both electron and ion, and the Maxwell equations are used to construct the scale-dependent plasma simulation. As a result, based on the modeling scales of mesh size and time step, the discretized governing equations for the whole plasma regimes are obtained. The UGKS takes into account the electron inertia, full electromagnetic field equations, and separate electron and ion evolution. The physics recovered in UGKS ranges from the kinetic Vlasov equation to the hydrodynamic magnetohydrodynamic (MHD) equations, with a unified treatment in all scales from the collisionless particle transport to the hydrodynamic wave interactions. The UGKS presents a plasma description which is more general than the Vlasov equation in the kinetic scale and all kinds of MHD equations in the hydrodynamic scale, su...
Efficient non-hydrostatic modelling of 3D wave-induced currents using a subgrid approach
Rijnsdorp, Dirk P.; Smit, Pieter B.; Zijlema, Marcel; Reniers, Ad J. H. M.
2017-08-01
Wave-induced currents are an ubiquitous feature in coastal waters that can spread material over the surf zone and the inner shelf. These currents are typically under resolved in non-hydrostatic wave-flow models due to computational constraints. Specifically, the low vertical resolutions adequate to describe the wave dynamics - and required to feasibly compute at the scales of a field site - are too coarse to account for the relevant details of the three-dimensional (3D) flow field. To describe the relevant dynamics of both wave and currents, while retaining a model framework that can be applied at field scales, we propose a two grid approach to solve the governing equations. With this approach, the vertical accelerations and non-hydrostatic pressures are resolved on a relatively coarse vertical grid (which is sufficient to accurately resolve the wave dynamics), whereas the horizontal velocities and turbulent stresses are resolved on a much finer subgrid (of which the resolution is dictated by the vertical scale of the mean flows). This approach ensures that the discrete pressure Poisson equation - the solution of which dominates the computational effort - is evaluated on the coarse grid scale, thereby greatly improving efficiency, while providing a fine vertical resolution to resolve the vertical variation of the mean flow. This work presents the general methodology, and discusses the numerical implementation in the SWASH wave-flow model. Model predictions are compared with observations of three flume experiments to demonstrate that the subgrid approach captures both the nearshore evolution of the waves, and the wave-induced flows like the undertow profile and longshore current. The accuracy of the subgrid predictions is comparable to fully resolved 3D simulations - but at much reduced computational costs. The findings of this work thereby demonstrate that the subgrid approach has the potential to make 3D non-hydrostatic simulations feasible at the scale of a
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J. Tonttila
2013-08-01
Full Text Available A new method for parameterizing the subgrid variations of vertical velocity and cloud droplet number concentration (CDNC is presented for general circulation models (GCMs. These parameterizations build on top of existing parameterizations that create stochastic subgrid cloud columns inside the GCM grid cells, which can be employed by the Monte Carlo independent column approximation approach for radiative transfer. The new model version adds a description for vertical velocity in individual subgrid columns, which can be used to compute cloud activation and the subgrid distribution of the number of cloud droplets explicitly. Autoconversion is also treated explicitly in the subcolumn space. This provides a consistent way of simulating the cloud radiative effects with two-moment cloud microphysical properties defined at subgrid scale. The primary impact of the new parameterizations is to decrease the CDNC over polluted continents, while over the oceans the impact is smaller. Moreover, the lower CDNC induces a stronger autoconversion of cloud water to rain. The strongest reduction in CDNC and cloud water content over the continental areas promotes weaker shortwave cloud radiative effects (SW CREs even after retuning the model. However, compared to the reference simulation, a slightly stronger SW CRE is seen e.g. over mid-latitude oceans, where CDNC remains similar to the reference simulation, and the in-cloud liquid water content is slightly increased after retuning the model.
Unsteady Flame Embedding (UFE) Subgrid Model for Turbulent Premixed Combustion Simulations
El-Asrag, Hossam
2010-01-04
We present a formulation for an unsteady subgrid model for premixed combustion in the flamelet regime. Since chemistry occurs at the unresolvable scales, it is necessary to introduce a subgrid model that accounts for the multi-scale nature of the problem using the information available on the resolved scales. Most of the current models are based on the laminar flamelet concept, and often neglect the unsteady effects. The proposed model\\'s primary objective is to encompass many of the flame/turbulence interactions unsteady features and history effects. In addition it provides a dynamic and accurate approach for computing the subgrid flame propagation velocity. The unsteady flame embedding approach (UFE) treats the flame as an ensemble of locally one-dimensional flames. A set of elemental one dimensional flames is used to describe the turbulent flame structure at the subgrid level. The stretched flame calculations are performed on the stagnation line of a strained flame using the unsteady filtered strain rate computed from the resolved- grid. The flame iso-surface is tracked using an accurate high-order level set formulation to propagate the flame interface at the coarse resolution with minimum numerical diffusion. In this paper the solver and the model components are introduced and used to investigate two unsteady flames with different Lewis numbers in the thin reaction zone regime. The results show that the UFE model captures the unsteady flame-turbulence interactions and the flame propagation speed reasonably well. Higher propagation speed is observed for the lower than unity Lewis number flame because of the impact of differential diffusion.
Discontinuous Galerkin Subgrid Finite Element Method for Heterogeneous Brinkman’s Equations
Iliev, Oleg P.
2010-01-01
We present a two-scale finite element method for solving Brinkman\\'s equations with piece-wise constant coefficients. This system of equations model fluid flows in highly porous, heterogeneous media with complex topology of the heterogeneities. We make use of the recently proposed discontinuous Galerkin FEM for Stokes equations by Wang and Ye in [12] and the concept of subgrid approximation developed for Darcy\\'s equations by Arbogast in [4]. In order to reduce the error along the coarse-grid interfaces we have added a alternating Schwarz iteration using patches around the coarse-grid boundaries. We have implemented the subgrid method using Deal.II FEM library, [7], and we present the computational results for a number of model problems. © 2010 Springer-Verlag Berlin Heidelberg.
Energy Technology Data Exchange (ETDEWEB)
Chasapis, Alexandros; Matthaeus, W. H.; Parashar, T. N.; Maruca, B. A. [University of Delaware, Newark, DE (United States); Fuselier, S. A.; Burch, J. L. [Southwest Research Institute, San Antonio, TX (United States); Phan, T. D. [Space Sciences Laboratory, University of California, Berkeley, CA (United States); Moore, T. E.; Pollock, C. J.; Gershman, D. J. [NASA Goddard Space Flight Center, Greenbelt, MD (United States); Torbert, R. B. [University of New Hampshire, Durham, NH (United States); Russell, C. T.; Strangeway, R. J., E-mail: chasapis@udel.edu [University of California, Los Angeles, CA (United States)
2017-07-20
Using data from the Magnetospheric Multiscale (MMS) and Cluster missions obtained in the solar wind, we examine second-order and fourth-order structure functions at varying spatial lags normalized to ion inertial scales. The analysis includes direct two-spacecraft results and single-spacecraft results employing the familiar Taylor frozen-in flow approximation. Several familiar statistical results, including the spectral distribution of energy, and the sale-dependent kurtosis, are extended down to unprecedented spatial scales of ∼6 km, approaching electron scales. The Taylor approximation is also confirmed at those small scales, although small deviations are present in the kinetic range. The kurtosis is seen to attain very high values at sub-proton scales, supporting the previously reported suggestion that monofractal behavior may be due to high-frequency plasma waves at kinetic scales.
A kinetic energy analysis of the meso beta-scale severe storm environment
Fuelberg, H. E.; Printy, M. F.
1984-01-01
Analyses are performed of the meso beta-scale (20-200 km wavelengths and several hours to one-day periods) severe storm kinetic energy balance on the fifth day of the AVE SESAME campaign of May 1979. A 24-hr interval covering the antecedent, active and post-convective outbreak activity over Oklahoma are considered. Use is made of the kinetic energy budget equation (KEBE) for a finite volume in an isobaric coordinate system. Rawindsonde data with 75 km resolution were treated. The KEBE model covered changes in kinetic energy due to the cross contour flows, horizontal and vertical components of flux divergence, and volumic mass changes on synoptic and subsynoptic scales. The greatest variability was concentrated above 400 mb height and over the most intense storm activity. Energy was generated at the highest rates in divergence and decreased the most in convection. The meso beta-scale lacked sufficient resolution for analyzing mesoscale activity.
Bench-scale Kinetics Study of Mercury Reactions in FGD Liquors
Energy Technology Data Exchange (ETDEWEB)
Gary Blythe; John Currie; David DeBerry
2008-03-31
This document is the final report for Cooperative Agreement DE-FC26-04NT42314, 'Kinetics Study of Mercury Reactions in FGD Liquors'. The project was co-funded by the U.S. DOE National Energy Technology Laboratory and EPRI. The objective of the project has been to determine the mechanisms and kinetics of the aqueous reactions of mercury absorbed by wet flue gas desulfurization (FGD) systems, and develop a kinetics model to predict mercury reactions in wet FGD systems. The model may be used to determine optimum wet FGD design and operating conditions to maximize mercury capture in wet FGD systems. Initially, a series of bench-top, liquid-phase reactor tests were conducted and mercury species concentrations were measured by UV/visible light spectroscopy to determine reactant and byproduct concentrations over time. Other measurement methods, such as atomic absorption, were used to measure concentrations of vapor-phase elemental mercury, that cannot be measured by UV/visible light spectroscopy. Next, a series of bench-scale wet FGD simulation tests were conducted. Because of the significant effects of sulfite concentration on mercury re-emission rates, new methods were developed for operating and controlling the bench-scale FGD experiments. Approximately 140 bench-scale wet FGD tests were conducted and several unusual and pertinent effects of process chemistry on mercury re-emissions were identified and characterized. These data have been used to develop an empirically adjusted, theoretically based kinetics model to predict mercury species reactions in wet FGD systems. The model has been verified in tests conducted with the bench-scale wet FGD system, where both gas-phase and liquid-phase mercury concentrations were measured to determine if the model accurately predicts the tendency for mercury re-emissions. This report presents and discusses results from the initial laboratory kinetics measurements, the bench-scale wet FGD tests, and the kinetics modeling
Development and Validation of Chemical Kinetic Mechanism Reduction Scheme for Large-Scale Mechanisms
DEFF Research Database (Denmark)
Poon, Hiew Mun; Ng, Hoon Kiat; Gan, Suyin
2014-01-01
This work is an extension to a previously reported work on chemical kinetic mechanism reduction scheme for large-scale mechanisms. Here, Perfectly Stirred Reactor (PSR) was added as a criterion of data source for mechanism reduction instead of using only auto-ignition condition. As a result, a re...
A Fast and Accurate Scheme for Sea Ice Dynamics with a Stochastic Subgrid Model
Seinen, C.; Khouider, B.
2016-12-01
Sea ice physics is a very complex process occurring over a wide range of scales; such as local melting or large scale drift. At the current grid resolution of Global Climate Models (GCMs), we are able to resolve large scale sea ice dynamics but uncertainty remains due to subgrid physics and potential dynamic feedback, especially due to the formation of melt ponds. Recent work in atmospheric science has shown success of Markov Jump stochastic subgrid models in the representation of clouds and convection and their feedback into the large scales. There has been a push to implement these methods in other parts of the Earth System and for the cryosphere in particular but in order to test these methods, efficient and accurate solvers are required for the resolved large scale sea-ice dynamics. We present a second order accurate scheme, in both time and space, for the sea ice momentum equation (SIME) with a Jacobian Free Newton Krylov (JFNK) solver. SIME is a highly nonlinear equation due to sea ice rheology terms appearing in the stress tensor. The most commonly accepted formulation, introduced by Hibler, allows sea-ice to resist significant stresses in compression but significantly less in tension. The relationship also leads to large changes in internal stresses from small changes in velocity fields. These non-linearities have resulted in the use of implicit methods for SIME and a JFNK solver was recently introduced and used to gain efficiency. However, the method used so far is only first order accurate in time. Here we expand the JFNK approach to a Crank-Nicholson discretization of SIME. This fully second order scheme is achieved with no increase in computational cost and will allow efficient testing and development of subgrid stochastic models of sea ice in the near future.
Kinetic energy budgets in areas of convection
Fuelberg, H. E.
1979-01-01
Synoptic scale budgets of kinetic energy are computed using 3 and 6 h data from three of NASA's Atmospheric Variability Experiments (AVE's). Numerous areas of intense convection occurred during the three experiments. Large kinetic energy variability, with periods as short as 6 h, is observed in budgets computed over each entire experiment area and over limited volumes that barely enclose the convection and move with it. Kinetic energy generation and transport processes in the smaller volumes are often a maximum when the enclosed storms are near peak intensity, but the nature of the various energy processes differs between storm cases and seems closely related to the synoptic conditions. A commonly observed energy budget for peak storm intensity indicates that generation of kinetic energy by cross-contour flow is the major energy source while dissipation to subgrid scales is the major sink. Synoptic scale vertical motion transports kinetic energy from lower to upper levels of the atmosphere while low-level horizontal flux convergence and upper-level horizontal divergence also occur. Spatial fields of the energy budget terms show that the storm environment is a major center of energy activity for the entire area.
Sub-Grid Modeling of Electrokinetic Effects in Micro Flows
Chen, C. P.
2005-01-01
Advances in micro-fabrication processes have generated tremendous interests in miniaturizing chemical and biomedical analyses into integrated microsystems (Lab-on-Chip devices). To successfully design and operate the micro fluidics system, it is essential to understand the fundamental fluid flow phenomena when channel sizes are shrink to micron or even nano dimensions. One important phenomenon is the electro kinetic effect in micro/nano channels due to the existence of the electrical double layer (EDL) near a solid-liquid interface. Not only EDL is responsible for electro-osmosis pumping when an electric field parallel to the surface is imposed, EDL also causes extra flow resistance (the electro-viscous effect) and flow anomaly (such as early transition from laminar to turbulent flow) observed in pressure-driven microchannel flows. Modeling and simulation of electro-kinetic effects on micro flows poses significant numerical challenge due to the fact that the sizes of the double layer (10 nm up to microns) are very thin compared to channel width (can be up to 100 s of m). Since the typical thickness of the double layer is extremely small compared to the channel width, it would be computationally very costly to capture the velocity profile inside the double layer by placing sufficient number of grid cells in the layer to resolve the velocity changes, especially in complex, 3-d geometries. Existing approaches using "slip" wall velocity and augmented double layer are difficult to use when the flow geometry is complicated, e.g. flow in a T-junction, X-junction, etc. In order to overcome the difficulties arising from those two approaches, we have developed a sub-grid integration method to properly account for the physics of the double layer. The integration approach can be used on simple or complicated flow geometries. Resolution of the double layer is not needed in this approach, and the effects of the double layer can be accounted for at the same time. With this
Kinetic model for torrefaction of wood chips in a pilot-scale continuous reactor
DEFF Research Database (Denmark)
Shang, Lei; Ahrenfeldt, Jesper; Holm, Jens Kai
2014-01-01
at different torrefaction temperatures, it was possible to predict the HHV of torrefied wood chips from the pilot reactor. The results from this study and the presented modeling approach can be used to predict the product quality from pilot scale torrefaction reactors based on small scale experiments and could...... wood. The kinetic parameters were determined using a thermogravimetric analyzer (TGA) and the mass loss during the initial heating period was taken into account when deriving the kinetic parameters. It was shown that the experimental results at different heating rates (10-50 °C min-1) are in good...... accordance with the model data. In an additional step a continuous, pilot scale reactor was built to produce torrefied wood chips in large quantities. The "two-step reaction in series" model was applied to predict the mass yield of the torrefaction reaction. Parameters used for the calculation were...
Calibration of Chemical Kinetic Models Using Simulations of Small-Scale Cookoff Experiments
Energy Technology Data Exchange (ETDEWEB)
Wemhoff, A P; Becker, R C; Burnham, A K
2008-02-26
Establishing safe handling limits for explosives in elevated temperature environments is a difficult problem that often requires extensive simulation. The largest influence on predicting thermal cookoff safety lies in the chemical kinetic model used in these simulations, and these kinetic model reaction sequences often contain multiple steps. Several small-scale cookoff experiments, notably Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), One-Dimensional Time-to-Explosion (ODTX), and the Scaled Thermal Explosion (STEX) have been performed on various explosives to aid in cookoff behavior determination. Past work has used a single test from this group to create a cookoff model, which does not guarantee agreement with the other experiments. In this study, we update the kinetic parameters of an existing model for the common explosive 2,4,6-Trinitrotoluene (TNT) using DSC and ODTX experimental data at the same time by minimizing a global Figure of Merit based on hydrodynamic simulated data. We then show that the new kinetic model maintains STEX agreement, reduces DSC agreement, and improves ODTX and TGA agreement when compared to the original model. In addition, we describe a means to use implicit hydrodynamic simulations of DSC experiments to develop a reaction model for TNT melting.
A distributed Grid-Xinanjiang model with integration of subgrid variability of soil storage capacity
Directory of Open Access Journals (Sweden)
Wei-jian Guo
2016-04-01
Full Text Available Realistic hydrological response is sensitive to the spatial variability of landscape properties. For a grid-based distributed rainfall-runoff model with a hypothesis of a uniform grid, the high-frequency information within a grid cell will be gradually lost as the resolution of the digital elevation model (DEM grows coarser. Therefore, the performance of a hydrological model is usually scale-dependent. This study used the Grid-Xinanjiang (GXAJ model as an example to investigate the effects of subgrid variability on hydrological response at different scales. With the aim of producing a more reasonable hydrological response and spatial description of the landscape properties, a new distributed rainfall-runoff model integrating the subgrid variability (the GXAJSV model was developed. In this model, the topographic index is used as an auxiliary variable correlated with the soil storage capacity. The incomplete beta distribution is suggested for simulating the probability distribution of the soil storage capacity within the raster grid. The Yaogu Basin in China was selected for model calibration and validation at different spatial scales. Results demonstrated that the proposed model can effectively eliminate the scale dependence of the GXAJ model and produce a more reasonable hydrological response.
Directory of Open Access Journals (Sweden)
D. E. Panayotounakos
2002-01-01
Full Text Available We present the construction of the general solutions concerning the one-dimensional (1D fully dynamic nonlinear partial differential equations (PDEs, for the erosion kinetics. After an uncoupling procedure of the above mentioned equations a second–order nonlinear PDE of the Monge type governing the porosity is derived, the general solution of which is constructed in the sense that a full complement of arbitrary functions (as many as the order is introduced. Afterwards, we specify the above solution according to convenient initial conditions.
2016-03-15
RESEARCH ARTICLE Biofilm Formation Mechanisms of Pseudomonas aeruginosa Predicted via Genome-Scale Kinetic Models of Bacterial Metabolism Francisco G...jaques.reifman.civ@mail.mil Abstract A hallmark of Pseudomonas aeruginosa is its ability to establish biofilm -based infections that are difficult to...eradicate. Biofilms are less susceptible to host inflammatory and immune responses and have higher antibiotic tolerance than free-living planktonic
Goldstein, M. L.; Wicks, R. T.; Perri, S.; Sahraoui, F.
2015-01-01
Turbulence is ubiquitous in the solar wind. Turbulence causes kinetic and magnetic energy to cascade to small scales where they are eventually dissipated, adding heat to the plasma. The details of how this occurs are not well understood. This article reviews the evidence for turbulent dissipation and examines various diagnostics for identifying solar wind regions where dissipation is occurring. We also discuss how future missions will further enhance our understanding of the importance of turbulence to solar wind dynamics. PMID:25848084
Gómez-Uribe, Carlos A; Verghese, George C; Tzafriri, Abraham R
2008-12-28
Widely different time scales are common in systems of chemical reactions and can be exploited to obtain reduced models applicable to the time scales of interest. These reduced models enable more efficient computation and simplify analysis. A classic example is the irreversible enzymatic reaction, for which separation of time scales in a deterministic mass action kinetics model results in approximate rate laws for the slow dynamics, such as that of Michaelis-Menten. Recently, several methods have been developed for separation of slow and fast time scales in chemical master equation (CME) descriptions of stochastic chemical kinetics, yielding separate reduced CMEs for the slow variables and the fast variables. The paper begins by systematizing the preliminary step of identifying slow and fast variables in a chemical system from a specification of the slow and fast reactions in the system. The authors then present an enhanced time-scale-separation method that can extend the validity and improve the accuracy of existing methods by better accounting for slow reactions when equilibrating the fast subsystem. The resulting method is particularly accurate in systems such as enzymatic and protein interaction networks, where the rates of the slow reactions that modify the slow variables are not a function of the slow variables. The authors apply their methodology to the case of an irreversible enzymatic reaction and show that the resulting improvements in accuracy and validity are analogous to those obtained in the deterministic case by using the total quasi-steady-state approximation rather than the classical Michaelis-Menten. The other main contribution of this paper is to show how mass fluctuation kinetics models, which give approximate evolution equations for the means, variances, and covariances of the concentrations in a chemical system, can feed into time-scale-separation methods at a variety of stages.
Loftis, Jon Derek; Hamilton, Stuart E; Forrest, David R
2014-01-01
We present the geospatial methods in conjunction with results of a newly developed storm surge and sub-grid inundation model which was applied in New York City during Hurricane Sandy in 2012. Sub-grid modeling takes a novel approach for partial wetting and drying within grid cells, eschewing the conventional hydrodynamic modeling method by nesting a sub-grid containing high-resolution lidar topography and fine scale bathymetry within each computational grid cell. In doing so, the sub-grid modeling method is heavily dependent on building and street configuration provided by the DEM. The results of spatial comparisons between the sub-grid model and FEMA's maximum inundation extents in New York City yielded an unparalleled absolute mean distance difference of 38m and an average of 75% areal spatial match. An in-depth error analysis reveals that the modeled extent contour is well correlated with the FEMA extent contour in most areas, except in several distinct areas where differences in special features cause sig...
Cao, Guangming; Li, Zhifeng; Tang, Junjian; Sun, Xianzhen; Liu, Zhenyu
2017-09-01
The spallation behavior of oxide scale on the surface of low carbon microalloyed steel (510L) is investigated during the laminar cooling of hot rolling strip. Surface, cross-section morphology and phase composition of oxide scale in different laminar cooling rate are observed by scanning electron microscopy (SEM) and X-Ray Diffraction (XRD). Moreover, a spallation mathematic model is established based on empirical formula to predict the critical thickness of oxide scale and the test of high temperature oxidation kinetics at different temperatures between 500 °C to 900 °C provides oxidation rate constant for the model calculation. The results of heat-treatment test and model calculation reveal that laminar cooling rate plays an important role in controlling the thickness of oxide scale and suppressing spallation behavior.
Kinetic-Scale Magnetic Turbulence and Finite Larmor Radius Effects at Mercury
Uritsky, V. M.; Slavin, J. A.; Khazanov, G. V.; Donovan, E. F.; Boardsen, S. A.; Anderson, B. J.; Korth, H.
2011-01-01
We use a nonstationary generalization of the higher-order structure function technique to investigate statistical properties of the magnetic field fluctuations recorded by MESSENGER spacecraft during its first flyby (01/14/2008) through the near-Mercury space environment, with the emphasis on key boundary regions participating in the solar wind - magnetosphere interaction. Our analysis shows, for the first time, that kinetic-scale fluctuations play a significant role in the Mercury's magnetosphere up to the largest resolvable timescale (approx.20 s) imposed by the signal nonstationariry, suggesting that turbulence at this plane I is largely controlled by finite Larmor radius effects. In particular, we report the presence of a highly turbulent and extended foreshock system filled with packets of ULF oscillations, broad-band intermittent fluctuations in the magnetosheath, ion-kinetic turbulence in the central plasma sheet of Mercury's magnetotail, and kinetic-scale fluctuations in the inner current sheet encountered at the outbound (dawn-side) magnetopause. Overall, our measurements indicate that the Hermean magnetosphere, as well as the surrounding region, are strongly affected by non-MHD effects introduced by finite sizes of cyclotron orbits of the constituting ion species. Physical mechanisms of these effects and their potentially critical impact on the structure and dynamics of Mercury's magnetic field remain to be understood.
Anaerobic degradation of microcrystalline cellulose: kinetics and micro-scale structure evolution.
Yu, Lei; Chen, Zi-Xiang; Tong, Xin; Li, Kuan; Li, Wen-Wei
2012-01-01
The degradation kinetics and micro-scale structure change of microcrystalline cellulose during anaerobic biodegradation were investigated. A modified Logistic model was established to properly describe the kinetics, which showed good fitness and wide applicability for cellulose degradation. A maximum degradation rate of 0.14 g L(-1) h(-1) was achieved after cultivating for 51.5 h. This result was in good agreement with the scanning electron microscope and X-ray diffraction analysis. Channels of 400-500 nm size started to occur on the crystalline surface of cellulose at around the inflexion time. Accordingly, the crystallinity significantly decreased at this point, indicating a degradation of the crystalline structure zones by anaerobic bacteria. This study offers direct morphological evidence and quantitative analysis of the biodegradation process of cellulose, and is beneficial to a better understanding of the cellulose degradation mechanism. Copyright © 2011 Elsevier Ltd. All rights reserved.
Watkins, N W; Credgington, D; Sanchez, R; Rosenberg, S J; Chapman, S C
2009-04-01
Lévy flights and fractional Brownian motion have become exemplars of the heavy-tailed jumps and long-ranged memory widely seen in physics. Natural time series frequently combine both effects, and linear fractional stable motion (lfsm) is a model process of this type, combining alpha-stable jumps with a memory kernel. In contrast complex physical spatiotemporal diffusion processes where both the above effects compete have for many years been modeled using the fully fractional kinetic equation for the continuous-time random walk (CTRW), with power laws in the probability density functions of both jump size and waiting time. We derive the analogous kinetic equation for lfsm and show that it has a diffusion coefficient with a power law in time rather than having a fractional time derivative like the CTRW. We discuss some preliminary results on the scaling of burst "sizes" and "durations" in lfsm time series, with applications to modeling existing observations in space physics and elsewhere.
Scale covariant gravitation. V - Kinetic theory. VI - Stellar structure and evolution
Hsieh, S.-H.; Canuto, V. M.
1981-01-01
A scale covariant kinetic theory for particles and photons is developed. The mathematical framework of the theory is given by the tangent bundle of a Weyl manifold. The Liouville equation is derived, and solutions to corresponding equilibrium distributions are presented and shown to yield thermodynamic results identical to the ones obtained previously. The scale covariant theory is then used to derive results of interest to stellar structure and evolution. A radiative transfer equation is derived that can be used to study stellar evolution with a variable gravitational constant. In addition, it is shown that the sun's absolute luminosity scales as L approximately equal to GM/kappa, where kappa is the stellar opacity. Finally, a formula is derived for the age of globular clusters as a function of the gravitational constant using a previously derived expression for the absolute luminosity.
Energy Technology Data Exchange (ETDEWEB)
Zamansky, Remi; Vinkovic, Ivana; Gorokhovski, Mikhael, E-mail: ivana.vinkovic@univ-lyonl.fr [Laboratoire de Mecanique des Fluides et d' Acoustique CNRS UMR 5509 Ecole Centrale de Lyon, 36, av. Guy de Collongue, 69134 Ecully Cedex (France)
2011-12-22
Inertial particle acceleration statistics are analyzed using DNS for turbulent channel flow. Along with effects recognized in homogeneous isotropic turbulence, an additional effect is observed due to high and low speed vortical structures aligned with the channel wall. In response to those structures, particles with moderate inertia experience strong longitudinal acceleration variations. DNS is also used in order to assess LES-SSAM (Subgrid Stochastic Acceleration Model), in which an approximation to the instantaneous non-filtered velocity field is given by simulation of both, filtered and residual, accelerations. This approach allow to have access to the intermittency of the flow at subgrid scale. Advantages of LES-SSAM in predicting particle dynamics in the channel flow at a high Reynolds number are shown.
Multi-scale kinetic description of granular clusters: invariance, balance, and temperature
Capriz, Gianfranco; Mariano, Paolo Maria
2017-12-01
We discuss a multi-scale continuum representation of bodies made of several mass particles flowing independently each other. From an invariance procedure and a nonstandard balance of inertial actions, we derive the balance equations introduced in earlier work directly in pointwise form, essentially on the basis of physical plausibility. In this way, we analyze their foundations. Then, we propose a Boltzmann-type equation for the distribution of kinetic energies within control volumes in space and indicate how such a distribution allows us to propose a definition of (granular) temperature along processes far from equilibrium.
Kinetic-scale flux rope reconnection in periodic and line-tied geometries
Sauppe, J. P.; Daughton, W.
2018-01-01
The collisionless reconnection of two parallel flux ropes driven by both the coalescence and kink instabilities is examined using fully kinetic simulations in periodic and line-tied geometries. The three-dimensional reconnection rate is computed from the maximum of the quasi-potential, Ξ ≡ - ∫ E . d ℓ , where the integral of the electric field is taken along the magnetic field lines across the system. In periodic simulations in which the kink mode is nearly suppressed, reconnection is driven by the coalescence instability, and the peak rate is within 3%-8% of comparable 2D simulations. When a strong kink growth is observed, the peak reconnection rate drops by 10%-25%, and there is a larger drop for lower guide field. With line-tied boundary conditions, the kink instability plays a key role in allowing the flux ropes to interact and partially reconnect. In this limit, the field lines with maximum quasi-potential are associated with a quasi-separatrix layer, and the electric field along these special field lines is supported predominantly by the divergence of the electron pressure tensor. Both of these features, along with the observed reconnection rate, are consistent with recent laboratory experiments on kinetic-scale flux ropes. In kinetic simulations, the non-gyrotropic pressure tensor terms contribute significantly more to the reconnecting electric field than do the gyrotropic terms, while contributions from the electron inertia are significant for field lines adjacent to the quasi-separatrix layer.
Kinetic study on the effect of temperature on biogas production using a lab scale batch reactor.
Deepanraj, B; Sivasubramanian, V; Jayaraj, S
2015-11-01
In the present study, biogas production from food waste through anaerobic digestion was carried out in a 2l laboratory-scale batch reactor operating at different temperatures with a hydraulic retention time of 30 days. The reactors were operated with a solid concentration of 7.5% of total solids and pH 7. The food wastes used in this experiment were subjected to characterization studies before and after digestion. Modified Gompertz model and Logistic model were used for kinetic study of biogas production. The kinetic parameters, biogas yield potential of the substrate (B), the maximum biogas production rate (Rb) and the duration of lag phase (λ), coefficient of determination (R(2)) and root mean square error (RMSE) were estimated in each case. The effect of temperature on biogas production was evaluated experimentally and compared with the results of kinetic study. The results demonstrated that the reactor with operating temperature of 50°C achieved maximum cumulative biogas production of 7556ml with better biodegradation efficiency. Copyright © 2015 Elsevier Inc. All rights reserved.
Weakening Gravity on Redshift-Survey Scales with Kinetic Matter Mixing
D'Amico, Guido; Mancarella, Michele; Vernizzi, Filippo
2017-01-01
We explore general scalar-tensor models in the presence of a kinetic mixing between matter and the scalar field, which we call Kinetic Matter Mixing. In the frame where gravity is de-mixed from the scalar this is due to disformal couplings of matter species to the gravitational sector, with disformal coefficients that depend on the gradient of the scalar field. In the frame where matter is minimally coupled, it originates from the so-called beyond Horndeski quadratic Lagrangian. We extend the Effective Theory of Interacting Dark Energy by allowing disformal coupling coefficients to depend on the gradient of the scalar field as well. In this very general approach, we derive the conditions to avoid ghost and gradient instabilities and we define Kinetic Matter Mixing independently of the frame metric used to described the action. We study its phenomenological consequences for a $\\Lambda$CDM background evolution, first analytically on small scales. Then, we compute the matter power spectrum and the angular spectr...
Autonomous Operation of Hybrid Microgrid With AC and DC Subgrids
DEFF Research Database (Denmark)
Chiang Loh, Poh; Li, Ding; Kang Chai, Yi
2013-01-01
This paper investigates on power-sharing issues of an autonomous hybrid microgrid. Unlike existing microgrids which are purely ac, the hybrid microgrid studied here comprises dc and ac subgrids interconnected by power electronic interfaces. The main challenge here is to manage power flows among all...... converters. Suitable control and normalization schemes are now developed for controlling them with the overall hybrid microgrid performance already verified in simulation and experiment....
Large-scale ruthenium- and enzyme-catalyzed dynamic kinetic resolution of (rac-1-phenylethanol
Directory of Open Access Journals (Sweden)
Bäckvall Jan-E
2007-12-01
Full Text Available Abstract The scale-up of the ruthenium- and enzyme-catalyzed dynamic kinetic resolution (DKR of (rac-1-phenylethanol (2 is addressed. The immobilized lipase Candida antarctica lipase B (CALB was employed for the resolution, which shows high enantioselectivity in the transesterification. The ruthenium catalyst used, (η 5-C5Ph5RuCl(CO2 1, was shown to possess very high reactivity in the "in situ" redox racemization of 1-phenylethanol (2 in the presence of the immobilized enzyme, and could be used in 0.05 mol% with high efficiency. Commercially available isopropenyl acetate was employed as acylating agent in the lipase-catalyzed transesterifications, which makes the purification of the product very easy. In a successful large-scale DKR of 2, with 0.05 mol% of 1, (R-1-phenylethanol acetate (3 was obtained in 159 g (97% yield in excellent enantiomeric excess (99.8% ee.
Operational forecasting with the subgrid technique on the Elbe Estuary
Sehili, Aissa
2017-04-01
Modern remote sensing technologies can deliver very detailed land surface height data that should be considered for more accurate simulations. In that case, and even if some compromise is made with regard to grid resolution of an unstructured grid, simulations still will require large grids which can be computationally very demanding. The subgrid technique, first published by Casulli (2009), is based on the idea of making use of the available detailed subgrid bathymetric information while performing computations on relatively coarse grids permitting large time steps. Consequently, accuracy and efficiency are drastically enhanced if compared to the classical linear method, where the underlying bathymetry is solely discretized by the computational grid. The algorithm guarantees rigorous mass conservation and nonnegative water depths for any time step size. Computational grid-cells are permitted to be wet, partially wet or dry and no drying threshold is needed. The subgrid technique is used in an operational forecast model for water level, current velocity, salinity and temperature of the Elbe estuary in Germany. Comparison is performed with the comparatively highly resolved classical unstructured grid model UnTRIM. The daily meteorological forcing data are delivered by the German Weather Service (DWD) using the ICON-EU model. Open boundary data are delivered by the coastal model BSHcmod of the German Federal Maritime and Hydrographic Agency (BSH). Comparison of predicted water levels between classical and subgrid model shows a very good agreement. The speedup in computational performance due to the use of the subgrid technique is about a factor of 20. A typical daily forecast can be carried out within less than 10 minutes on standard PC-like hardware. The model is capable of permanently delivering highly resolved temporal and spatial information on water level, current velocity, salinity and temperature for the whole estuary. The model offers also the possibility to
Zhang, Ling; Zhao, Yuda; Lin, Ziyuan; Gu, Fangyuan; Lau, Shu Ping; Li, Li; Chai, Yang
2015-08-01
Ag nanostructures are widely used in catalysis, energy conversion and chemical sensing. Morphology-tailored synthesis of Ag nanostructures is critical to tune physical and chemical properties. In this study, we develop a method for synthesizing the morphology-tailored Ag nanostructures in aqueous solution at a low temperature (45 °C). With the use of AgCl nanoparticles as the precursor, the growth kinetics of Ag nanostructures can be tuned with the pH value of solution and the concentration of Pd cubes which catalyze the reaction. Ascorbic acid and cetylpyridinium chloride are used as the mild reducing agent and capping agent in aqueous solution, respectively. High-yield Ag nanocubes, nanowires, right triangular bipyramids/cubes with twinned boundaries, and decahedra are successfully produced. Our method opens up a new environmentally-friendly and economical route to synthesize large-scale and morphology-tailored Ag nanostructures, which is significant to the controllable fabrication of Ag nanostructures and fundamental understanding of the growth kinetics.Ag nanostructures are widely used in catalysis, energy conversion and chemical sensing. Morphology-tailored synthesis of Ag nanostructures is critical to tune physical and chemical properties. In this study, we develop a method for synthesizing the morphology-tailored Ag nanostructures in aqueous solution at a low temperature (45 °C). With the use of AgCl nanoparticles as the precursor, the growth kinetics of Ag nanostructures can be tuned with the pH value of solution and the concentration of Pd cubes which catalyze the reaction. Ascorbic acid and cetylpyridinium chloride are used as the mild reducing agent and capping agent in aqueous solution, respectively. High-yield Ag nanocubes, nanowires, right triangular bipyramids/cubes with twinned boundaries, and decahedra are successfully produced. Our method opens up a new environmentally-friendly and economical route to synthesize large-scale and morphology
Multifractal scaling of the kinetic energy flux in solar wind turbulence
Marsch, E.; Rosenbauer, H.; Tu, C.-Y.
1995-01-01
The geometrical and scaling properties of the energy flux of the turbulent kinetic energy in the solar wind have been studied. By present experimental technology in solar wind measurements, we cannot directly measure the real volumetric dissipation rate, epsilon(t), but are constrained to represent it by surrogating the energy flux near the dissipation range at the proton gyro scales. There is evidence for the multifractal nature of the so defined dissipation field epsilon(t), a result derived from the scaling exponents of its statistical q-th order moments. The related generalized dimension D(q) has been determined and reveals that the dissipation field has a multifractal structure. which is not compatible with a scale-invariant cascade. The associated multifractal spectrum f(alpha) has been estimated for the first time for MHD turbulence in the solar wind. Its features resemble those obtained for turbulent fluids and other nonlinear multifractal systems. The generalized dimension D(q) can, for turbulence in high-speed streams, be fitted well by the functional dependence of the p-model with a comparatively large parameter, p = 0.87. indicating a strongly intermittent multifractal energy cascade. The experimental value for D(p)/3, if used in the scaling exponent s(p) of the velocity structure function, gives an exponent that can describe some of the observations. The scaling exponent mu of the auto correlation function of epsilon(t) has also been directly evaluated. It has the value of 0.37. Finally. the mean dissipation rate was determined, which could be used in solar wind heating models.
Development of dynamic kinetic resolution on large scale for (±-1-phenylethylamine
Directory of Open Access Journals (Sweden)
Lisa K. Thalén
2010-09-01
Full Text Available Candida antarctica lipase B (CALB and racemization catalyst 4 were combined in the dynamic kinetic resolution (DKR of (±-1-phenylethylamine (1. Several reaction parameters have been investigated to modify the method for application on multigram scale. A comparison of isopropyl acetate and alkyl methoxyacetates as acyl donors was carried out. It was found that lower catalyst loadings could be used to obtain (R-2-methoxy-N-(1-phenylethylacetamide (3 in good yield and high ee when alkyl methoxyacetates were used as acyl donors compared to when isopropyl acetate was used as the acyl donor. The catalyst loading could be decreased to 1.25 mol % Ru-catalyst 4 and 10 mg CALB per mmol 1 when alkyl methoxyacetates were used as the acyl donor.
BIOMASS PYROLYSIS KINETICS: A REVIEW OF MOLECULAR-SCALE MODELING CONTRIBUTIONS
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J. D. Murillo
Full Text Available Abstract Decades of classical research on pyrolysis of lignocellulosic biomass has not yet produced a generalized formalism for design and prediction of reactor performance. Plagued by the limitations of experimental techniques such as thermogravimetric analysis (TGA and extremely fast heating rates and low residence times to achieve high conversion to useful liquid products, researchers are now turning to molecular modeling to gain insights. This contribution briefly summarizes prior reviews along the historical path towards kinetic modeling of biomass pyrolysis and focusses on the more recent work on molecular modeling and the associated experimental efforts to validate model predictions. Clearly a new era of molecular-scale modeling-driven inquiry is beginning to shape the research landscape and influence the description of how cellulose and associated hemicellulose and lignin depolymerize to form the many hundreds of potential products of pyrolysis.
Wu, Fuke; Tian, Tianhai; Rawlings, James B; Yin, George
2016-05-07
The frequently used reduction technique is based on the chemical master equation for stochastic chemical kinetics with two-time scales, which yields the modified stochastic simulation algorithm (SSA). For the chemical reaction processes involving a large number of molecular species and reactions, the collection of slow reactions may still include a large number of molecular species and reactions. Consequently, the SSA is still computationally expensive. Because the chemical Langevin equations (CLEs) can effectively work for a large number of molecular species and reactions, this paper develops a reduction method based on the CLE by the stochastic averaging principle developed in the work of Khasminskii and Yin [SIAM J. Appl. Math. 56, 1766-1793 (1996); ibid. 56, 1794-1819 (1996)] to average out the fast-reacting variables. This reduction method leads to a limit averaging system, which is an approximation of the slow reactions. Because in the stochastic chemical kinetics, the CLE is seen as the approximation of the SSA, the limit averaging system can be treated as the approximation of the slow reactions. As an application, we examine the reduction of computation complexity for the gene regulatory networks with two-time scales driven by intrinsic noise. For linear and nonlinear protein production functions, the simulations show that the sample average (expectation) of the limit averaging system is close to that of the slow-reaction process based on the SSA. It demonstrates that the limit averaging system is an efficient approximation of the slow-reaction process in the sense of the weak convergence.
Kinetics programs for simulation of tropospheric photochemistry on the global scale
Energy Technology Data Exchange (ETDEWEB)
Elliott, S.; Kao, C.Y.J. [Los Alamos National Lab., NM (US); Turco, R.P.; Zhao, X.P. [California Univ., Los Angeles, CA (US). Dept. of Atmospheric Sciences
1993-08-01
The study of tropospheric kinetics underlies global change because key greenhouse gases are photochemically active. Modeling of tropospheric chemistry on a global scale is essential because some indirect greenhouse gases are short-lived and interact in a non-linear fashion. It is also extremely challenging, however; the global change grid is extensive in both the physical and temporal domains, and critical lower atmospheric species include the organics and their oxidized derivatives, which are numerous. Several types of optimization may be incorporated into kinetics modules to enhance their ability to simulate the complete lower atmospheric gas phase chemical system. (1) The photochemical integrator can be accelerated by avoiding matrix and iterative solutions and by establishing families. Accuracy and mass conservation are sacrificed in the absence of iteration, but atom balancing is restorable post hoc. (2) Chemistry can be arranged upon the massive grid to exploit parallel processing, and solutions to its continuity equations can be automated to permit experimentation with species and reaction lists or family definitions. Costs in programming effort will be incurred in these cases. (3) Complex hydrocarbon decay sequences can be streamlined either through structural lumping methods descended from smog investigations, which require considerable calibration, or by defining surrogates for classes of compounds, with a loss in constituent detail. From among the available options, the most advantageous permutations will vary with the specific nature of any eventual global scale study, and there is likely to be demand for many approaches. Tracer transport codes serve as a foundation upon which tropospheric chemistry packages will be tested. Encroachment of the NO{sub x} sphere of influence upon tropical rain forests and the upper free troposphere are two examples of specific problems to which full three-dimensional chemical simulations might be applied.
On the development of a subgrid CFD model for fire extinguishment
Energy Technology Data Exchange (ETDEWEB)
TIESZEN,SHELDON R.; LOPEZ,AMALIA R.
2000-02-02
A subgrid model is presented for use in CFD fire simulations to account for thermal suppressants and strain. The extinguishment criteria is based on the ratio of a local fluid-mechanics time-scale to a local chemical time-scale compared to an empirically-determined critical Damkohler number. Local extinction occurs if this time scale is exceeded, global fire extinguishment occurs when local extinction has occurred for all combusting cells. The fluid mechanics time scale is based on the Kolmogorov time scale and the chemical time scale is based on blowout of a perfectly stirred reactor. The input to the reactor is based on cell averaged temperatures, assumed stoichiometric fuel/air composition, and cell averaged suppressant concentrations including combustion products. A detailed chemical mechanism is employed. The chemical time-scale is precalculated and mixing rules are used to reduce the composition space that must be parameterized. Comparisons with experimental data for fire extinguishment in a flame-stabilizing, backward-facing step geometry indicates that the model is conservative for this condition.
Frantziskonis, George N.; Gur, Sourav
2017-06-01
Thermally induced phase transformation in NiTi shape memory alloys (SMAs) shows strong size and shape, collectively termed length scale effects, at the nano to micrometer scales, and that has important implications for the design and use of devices and structures at such scales. This paper, based on a recently developed multiscale model that utilizes molecular dynamics (MDs) simulations at small scales and MD-verified phase field (PhF) simulations at larger scales, reports results on specific length scale effects, i.e. length scale effects in martensite phase fraction (MPF) evolution, transformation temperatures (martensite and austenite start and finish) and in the thermally cyclic transformation between austenitic and martensitic phase. The multiscale study identifies saturation points for length scale effects and studies, for the first time, the length scale effect on the kinetics (i.e. developed internal strains) in the B19‧ phase during phase transformation. The major part of the work addresses small scale single crystals in specific orientations. However, the multiscale method is used in a unique and novel way to indirectly study length scale and grain size effects on evolution kinetics in polycrystalline NiTi, and to compare the simulation results to experiments. The interplay of the grain size and the length scale effect on the thermally induced MPF evolution is also shown in this present study. Finally, the multiscale coupling results are employed to improve phenomenological material models for NiTi SMA.
Stochastic reduction method for biological chemical kinetics using time-scale separation.
Pahlajani, Chetan D; Atzberger, Paul J; Khammash, Mustafa
2011-03-07
Many processes in cell biology encode and process information and enact responses by modulating the concentrations of biological molecules. Such modulations serve functions ranging from encoding and transmitting information about external stimuli to regulating internal metabolic states. To understand how such processes operate requires gaining insights into the basic mechanisms by which biochemical species interact and respond to internal and external perturbations. One approach is to model the biochemical species concentrations through the van Kampen Linear Noise Equations, which account for the change in biochemical concentrations from reactions and account for fluctuations in concentrations. For many systems, the Linear Noise Equations exhibit stiffness as a consequence of the chemical reactions occurring at significantly different rates. This presents challenges in the analysis of the kinetics and in performing efficient numerical simulations. To deal with this source of stiffness and to obtain reduced models more amenable to analysis, we present a systematic procedure for obtaining effective stochastic dynamics for the chemical species having relatively slow characteristic time scales while eliminating representations of the chemical species having relatively fast characteristic time scales. To demonstrate the applicability of this multiscale technique in the context of Linear Noise Equations, the reduction is applied to models of gene regulatory networks. Results are presented which compare numerical results for the full system to the reduced descriptions. The presented stochastic reduction procedure provides a potentially versatile tool for systematically obtaining reduced approximations of Linear Noise Equations. Copyright © 2010 Elsevier Ltd. All rights reserved.
Kinetic turbulence simulations at extreme scale on leadership-class systems
Energy Technology Data Exchange (ETDEWEB)
Wang, Bei [Princeton Univ., Princeton, NJ (United States); Ethier, Stephane [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Tang, William [Princeton Univ., Princeton, NJ (United States); Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Williams, Timothy [Argonne National Lab. (ANL), Argonne, IL (United States); Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Madduri, Kamesh [The Pennsylvania State Univ., University Park, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliker, Leonid [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2013-01-01
Reliable predictive simulation capability addressing confinement properties in magnetically confined fusion plasmas is critically-important for ITER, a 20 billion dollar international burning plasma device under construction in France. The complex study of kinetic turbulence, which can severely limit the energy confinement and impact the economic viability of fusion systems, requires simulations at extreme scale for such an unprecedented device size. Our newly optimized, global, ab initio particle-in-cell code solving the nonlinear equations underlying gyrokinetic theory achieves excellent performance with respect to "time to solution" at the full capacity of the IBM Blue Gene/Q on 786,432 cores of Mira at ALCF and recently of the 1,572,864 cores of Sequoia at LLNL. Recent multithreading and domain decomposition optimizations in the new GTC-P code represent critically important software advances for modern, low memory per core systems by enabling routine simulations at unprecedented size (130 million grid points ITER-scale) and resolution (65 billion particles).
Jetha, N.N.; Feehan, C.; Wiggin, M.; Tabard-Cossa, V.; Marziali, A.
2011-01-01
A detailed understanding of the kinetics of DNA motion though nanometer-scale pores is important for the successful development of many of the proposed next-generation rapid DNA sequencing and analysis methods. Many of these approaches require DNA motion through nanopores to be slowed by several
Vlad, Marcel O; Popa, Vlad T; Ross, John
2011-02-03
We examine the problem of consistency between the kinetic and thermodynamic descriptions of reaction networks. We focus on reaction networks with linearly dependent (but generally kinetically independent) reactions for which only some of the stoichiometric vectors attached to the different reactions are linearly independent. We show that for elementary reactions without constraints preventing the system from approaching equilibrium there are general scaling relations for nonequilibrium rates, one for each linearly dependent reaction. These scaling relations express the ratios of the forward and backward rates of the linearly dependent reactions in terms of products of the ratios of the forward and backward rates of the linearly independent reactions raised to different scaling powers; the scaling powers are elements of the transformation matrix, which relates the linearly dependent stoichiometric vectors to the linearly independent stoichiometric vectors. These relations are valid for any network of elementary reactions without constraints, linear or nonlinear kinetics, far from equilibrium or close to equilibrium. We show that similar scaling relations for the reaction routes exist for networks of nonelementary reactions described by the Horiuti-Temkin theory of reaction routes where the linear dependence of the mechanistic (elementary) reactions is transferred to the overall (route) reactions. However, in this case, the scaling conditions are valid only at the steady state. General relationships between reaction rates of the two levels of description are presented. These relationships are illustrated for a specific complex reaction: radical chlorination of ethylene.
Directory of Open Access Journals (Sweden)
O. Atteia
2002-01-01
Full Text Available This paper describes the chemical conditions that should favour the biodegradation of organic pollutants. Thermodynamic considerations help to define the reaction that can occur under defined chemical conditions. The BTEX (benzene, toluene, ethylbenzene, and xylene degradation is focused on benzene, as it is the most toxic oil component and also because it has the slowest degradation rate under most field conditions. Several studies on benzene degradation allow the understanding of the basic degradation mechanisms and their importance in field conditions. The use of models is needed to interpret field data when transport, retardation, and degradation occur. A detailed comparison of two existing models shows that the limits imposed by oxygen transport must be simulated precisely to reach correct plumes shapes and dimensions, and that first-order kinetic approaches may be misleading. This analysis led us to develop a technique to measure directly biodegradation in the field. The technique to recirculate water at the borehole scale and the CO2 analysis are depicted. First results of biodegradation show that this technique is able to easily detect the degradation of 1 mg/l of hydrocarbons and that, in oxic media, a fast degradation rate of mixed fuel is observed.
Large-scale kinetic energy spectra from Eulerian analysis of EOLE wind data
Desbois, M.
1975-01-01
A data set of 56,000 winds determined from the horizontal displacements of EOLE balloons at the 200 mb level in the Southern Hemisphere during the period October 1971-February 1972 is utilized for the computation of planetary- and synoptic-scale kinetic energy space spectra. However, the random distribution of measurements in space and time presents some problems for the spectral analysis. Two different approaches are used, i.e., a harmonic analysis of daily wind values at equi-distant points obtained by space-time interpolation of the data, and a correlation method using the direct measurements. Both methods give similar results for small wavenumbers, but the second is more accurate for higher wavenumbers (k above or equal to 10). The spectra show a maximum at wavenumbers 5 and 6 due to baroclinic instability and then decrease for high wavenumbers up to wavenumber 35 (which is the limit of the analysis), according to the inverse power law k to the negative p, with p close to 3.
Roth, J. R.
1976-01-01
Parametric variation of independent variables which may affect the characteristics of bumpy torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied included the type of gas, the polarity of the midplane electrode rings, the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.
Dybeck, Eric C; Plaisance, Craig P; Neurock, Matthew
2017-04-11
A novel algorithm is presented that achieves temporal acceleration during kinetic Monte Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct simulation of reaction networks containing kinetic processes occurring on vastly disparate time scales which computationally overburden standard KMC methods. Previously developed methods for temporal acceleration in KMC were designed for specific systems and often require a priori information from the user such as identifying the fast and slow processes. In the approach presented herein, quasi-equilibrated processes are identified automatically based on previous executions of the forward and reverse reactions. Temporal acceleration is achieved by automatically scaling the intrinsic rate constants of the quasi-equilibrated processes, bringing their rates closer to the time scales of the slow kinetically relevant nonequilibrated processes. All reactions are still simulated directly, although with modified rate constants. Abrupt changes in the underlying dynamics of the reaction network are identified during the simulation, and the reaction rate constants are rescaled accordingly. The algorithm was utilized here to model the Fischer-Tropsch synthesis reaction over ruthenium nanoparticles. This reaction network has multiple time-scale-disparate processes which would be intractable to simulate without the aid of temporal acceleration. The accelerated simulations are found to give reaction rates and selectivities indistinguishable from those calculated by an equivalent mean-field kinetic model. The computational savings of the algorithm can span many orders of magnitude in realistic systems, and the computational cost is not limited by the magnitude of the time scale disparity in the system processes. Furthermore, the algorithm has been designed in a generic fashion and can easily be applied to other surface catalytic processes of interest.
Directory of Open Access Journals (Sweden)
Sepehr Sadighi
2013-12-01
Full Text Available An artificial neural network (ANN and kinetic-based models for a pilot scale vacuum gas oil (VGO hydrocracking plant are presented in this paper. Reported experimental data in the literature were used to develop, train, and check these models. The proposed models are capable of predicting the yield of all main hydrocracking products including dry gas, light naphtha, heavy naphtha, kerosene, diesel, and unconverted VGO (residue. Results showed that kinetic-based and artificial neural models have specific capabilities to predict yield of hydrocracking products. The former is able to accurately predict the yield of lighter products, i.e. light naphtha, heavy naphtha and kerosene. However, ANN model is capable of predicting yields of diesel and residue with higher precision. The comparison shows that the ANN model is superior to the kinetic-base models. © 2013 BCREC UNDIP. All rights reservedReceived: 9th April 2013; Revised: 13rd August 2013; Accepted: 18th August 2013[How to Cite: Sadighi, S., Zahedi, G.R. (2013. Comparison of Kinetic-based and Artificial Neural Network Modeling Methods for a Pilot Scale Vacuum Gas Oil Hydrocracking Reactor. Bulletin of Chemical Reaction Engineering & Catalysis, 8 (2: 125-136. (doi:10.9767/bcrec.8.2.4722.125-136][Permalink/DOI: http://dx.doi.org/10.9767/bcrec.8.2.4722.125-136
Scaling Effects of Cr(VI) Reduction Kinetics. The Role of Geochemical Heterogeneity
Energy Technology Data Exchange (ETDEWEB)
Wang, Li [Pennsylvania State Univ., State College, PA (United States); Li, Li [Pennsylvania State Univ., State College, PA (United States)
2015-10-22
The natural subsurface is highly heterogeneous with minerals distributed in different spatial patterns. Fundamental understanding of how mineral spatial distribution patterns regulate sorption process is important for predicting the transport and fate of chemicals. Existing studies about the sorption was carried out in well-mixed batch reactors or uniformly packed columns, with few data available on the effects of spatial heterogeneities. As a result, there is a lack of data and understanding on how spatial heterogeneities control sorption processes. In this project, we aim to understand and develop modeling capabilities to predict the sorption of Cr(VI), an omnipresent contaminant in natural systems due to its natural occurrence and industrial utilization. We systematically examine the role of spatial patterns of illite, a common clay, in determining the extent of transport limitation and scaling effects associated with Cr(VI) sorption capacity and kinetics using column experiments and reactive transport modeling. Our results showed that the sorbed mass and rates can differ by an order of magnitude due to of the illite spatial heterogeneities and transport limitation. With constraints from data, we also developed the capabilities of modeling Cr(VI) in heterogeneous media. The developed model is then utilized to understand the general principles that govern the relationship between sorption and connectivity, a key measure of the spatial pattern characteristics. This correlation can be used to estimate Cr(VI) sorption characteristics in heterogeneous porous media. Insights gained here bridge gaps between laboratory and field application in hydrogeology and geochemical field, and advance predictive understanding of reactive transport processes in the natural heterogeneous subsurface. We believe that these findings will be of interest to a large number of environmental geochemists and engineers, hydrogeologists, and those interested in contaminant fate and transport
Energy Technology Data Exchange (ETDEWEB)
Che, Haihong [University of Maryland, College Park, MD, 20742 (United States); Goddard Space Flight Center, NASA, Greenbelt, MD, 20771 (United States)
2016-03-25
We summarize our recent studies on the origin of solar wind kinetic scale turbulence and electron halo in the electron velocity distribution function. Increasing observations of nanoflares and microscopic type III radio bursts strongly suggest that nanoflares and accelerated electron beams are common in the corona. Based on particle-in-cell simulations, we show that both the core-halo feature and kinetic scale turbulence observed in the solar wind can be produced by the nonlinear evolution of electron two-stream instability driven by nanoflare accelerated electron beams. The energy exchange between waves and particles reaches equilibrium in the inner corona and the key features of the turbulence and velocity distribution are preserved as the solar wind escapes into interplanetary space along open magnetic field lines. Observational tests of the model and future theoretical work are discussed.
Liu, Haitao; Huang, Zhaohui; Zhang, Xiaoguang; Fang, Minghao; Liu, Yan-gai; Wu, Xiaowen; Min, Xin
2018-01-01
Understanding the kinetic barrier and driving force for crystal nucleation and growth is decisive for the synthesis of nanowires with controllable yield and morphology. In this research, we developed an effective reaction system to synthesize very large scale α-Si3N4 nanowires (hundreds of milligrams) and carried out a comparative study to characterize the kinetic influence of gas precursor supersaturation and liquid metal catalyst. The phase composition, morphology, microstructure and photoluminescence properties of the as-synthesized products were characterized by X-ray diffraction, fourier-transform infrared spectroscopy, field emission scanning electron microscopy, transmission electron microscopy and room temperature photoluminescence measurement. The yield of the products not only relates to the reaction temperature (thermodynamic condition) but also to the distribution of gas precursors (kinetic condition). As revealed in this research, by controlling the gas diffusion process, the yield of the nanowire products could be greatly improved. The experimental results indicate that the supersaturation is the dominant factor in the as-designed system rather than the catalyst. With excellent non-flammability and high thermal stability, the large scale α-Si3N4 products would have potential applications to the improvement of strength of high temperature ceramic composites. The photoluminescence spectrum of the α-Si3N4 shows a blue shift which could be valued for future applications in blue-green emitting devices. There is no doubt that the large scale products are the base of these applications.
Sanni, O.; Bukuaghangin, O.; Huggan, M.; Kapur, N.; Charpentier, T.; Neville, A.
2017-10-01
There is a considerable interest to investigate surface crystallization in order to have a full mechanistic understanding of how layers of sparingly soluble salts (scale) build on component surfaces. Despite much recent attention, a suitable methodology to improve on the understanding of the precipitation/deposition systems to enable the construction of an accurate surface deposition kinetic model is still needed. In this work, an experimental flow rig and associated methodology to study mineral scale deposition is developed. The once-through flow rig allows us to follow mineral scale precipitation and surface deposition in situ and in real time. The rig enables us to assess the effects of various parameters such as brine chemistry and scaling indices, temperature, flow rates, and scale inhibitor concentrations on scaling kinetics. Calcium carbonate (CaCO3) scaling at different values of the saturation ratio (SR) is evaluated using image analysis procedures that enable the assessment of surface coverage, nucleation, and growth of the particles with time. The result for turbidity values measured in the flow cell is zero for all the SR considered. The residence time from the mixing point to the sample is shorter than the induction time for bulk precipitation; therefore, there are no crystals in the bulk solution as the flow passes through the sample. The study shows that surface scaling is not always a result of pre-precipitated crystals in the bulk solution. The technique enables both precipitation and surface deposition of scale to be decoupled and for the surface deposition process to be studied in real time and assessed under constant condition.
Directory of Open Access Journals (Sweden)
Antonio Tripodi
2017-05-01
Full Text Available Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT/ab initio methods may be helpful to improve process description.
Subin, Z M; Milly, Paul C.D.; Sulman, B N; Malyshev, Sergey; Shevliakova, E
2014-01-01
Soil moisture is a crucial control on surface water and energy fluxes, vegetation, and soil carbon cycling. Earth-system models (ESMs) generally represent an areal-average soil-moisture state in gridcells at scales of 50–200 km and as a result are not able to capture the nonlinear effects of topographically-controlled subgrid heterogeneity in soil moisture, in particular where wetlands are present. We addressed this deficiency by building a subgrid representation of hillslope-scale topographic gradients, TiHy (Tiled-hillslope Hydrology), into the Geophysical Fluid Dynamics Laboratory (GFDL) land model (LM3). LM3-TiHy models one or more representative hillslope geometries for each gridcell by discretizing them into land model tiles hydrologically coupled along an upland-to-lowland gradient. Each tile has its own surface fluxes, vegetation, and vertically-resolved state variables for soil physics and biogeochemistry. LM3-TiHy simulates a gradient in soil moisture and water-table depth between uplands and lowlands in each gridcell. Three hillslope hydrological regimes appear in non-permafrost regions in the model: wet and poorly-drained, wet and well-drained, and dry; with large, small, and zero wetland area predicted, respectively. Compared to the untiled LM3 in stand-alone experiments, LM3-TiHy simulates similar surface energy and water fluxes in the gridcell-mean. However, in marginally wet regions around the globe, LM3-TiHy simulates shallow groundwater in lowlands, leading to higher evapotranspiration, lower surface temperature, and higher leaf area compared to uplands in the same gridcells. Moreover, more than four-fold larger soil carbon concentrations are simulated globally in lowlands as compared with uplands. We compared water-table depths to those simulated by a recent global model-observational synthesis, and we compared wetland and inundated areas diagnosed from the model to observational datasets. The comparisons demonstrate that LM3-TiHy has the
Contrera, Ronan Cleber; da Cruz Silva, Katia Cristina; Morita, Dione Mari; Domingues Rodrigues, José Alberto; Zaiat, Marcelo; Schalch, Valdir
2014-12-01
This paper reports the kinetics evaluation of landfill leachate anaerobic treatment in a pilot-scale Anaerobic Sequence Batch Biofilm Reactor (AnSBBR). The experiment was carried out at room temperature (23.8 ± 2.1 °C) in the landfill area in São Carlos-SP, Brazil. Biomass from the bottom of a local landfill leachate stabilization pond was used as inoculum. After acclimated and utilizing leachate directly from the landfill, the AnSBBR presented efficiency over 70%, in terms of COD removal, with influent COD ranging from 4825 mg L(-1) to 12,330 mg L(-1). To evaluate the kinetics of landfill leachate treatment, temporal profiles of CODFilt. concentration were performed and a first-order kinetics model was adjusted for substrate consumption, obtaining an average k1 = 4.40 × 10(-5) L mgTVS(-1) d(-1), corrected to 25 °C. Considering the temperature variations, a temperature-activity coefficient θ = 1.07 was obtained. Statistical "Randomness" and "F" tests were used to successfully validate the model considered. Thus, the results demonstrate that the first-order kinetic model is adequate to model the anaerobic treatment of the landfill leachate in the AnSBBR. Copyright © 2014 Elsevier Ltd. All rights reserved.
Modeling of scale-dependent bacterial growth by chemical kinetics approach.
Martínez, Haydee; Sánchez, Joaquín; Cruz, José-Manuel; Ayala, Guadalupe; Rivera, Marco; Buhse, Thomas
2014-01-01
We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V) of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenic E. coli, E. coli JM83, and Salmonella typhimurium on one hand and Vibrio cholerae on the other hand. Furthermore, the data fitting procedures allowed predictions about the velocities of the involved key processes and the potential behavior in an open-flow bacterial chemostat, revealing an oscillatory approach to the stationary states.
A subsynoptic-scale kinetic energy study of the Red River Valley tornado outbreak (AVE-SESAME 1)
Jedlovec, G. J.; Fuelberg, H. E.
1981-01-01
The subsynoptis-scale kinetic energy balance during the Red River Valley tornado outbreak is presented in order to diagnose storm environment interactions. Area-time averaged energetics indicate that horizontal flux convergence provides the major energy source to the region, while cross contour flow provides the greatest sink. Maximum energy variability is found in the upper levels in association with jet stream activity. Area averaged energetics at individual observation times show that the energy balance near times of maximum storm activity differs considerably from that of the remaining periods. The local kinetic energy balance over Oklahoma during the formation of a limited jet streak receives special attention. Cross contour production of energy is the dominant local source for jet development. Intense convection producing the Red River Valley tornadoes may have contributed to this local development by modifying the surrounding environment.
Ren, Jie
2017-12-01
The process by which a kinesin motor couples its ATPase activity with concerted mechanical hand-over-hand steps is a foremost topic of molecular motor physics. Two major routes toward elucidating kinesin mechanisms are the motility performance characterization of velocity and run length, and single-molecular state detection experiments. However, these two sets of experimental approaches are largely uncoupled to date. Here, we introduce an integrative motility state analysis based on a theorized kinetic graph theory for kinesin, which, on one hand, is validated by a wealth of accumulated motility data, and, on the other hand, allows for rigorous quantification of state occurrences and chemomechanical cycling probabilities. An interesting linear scaling for kinesin motility performance across species is discussed as well. An integrative kinetic graph theory analysis provides a powerful tool to bridge motility and state characterization experiments, so as to forge a unified effort for the elucidation of the working mechanisms of molecular motors.
Energy Technology Data Exchange (ETDEWEB)
Lin, Guangxing; Qian, Yun; Yan, Huiping; Zhao, Chun; Ghan, Steven J.; Easter, Richard C.; Zhang, Kai
2017-06-16
One limitation of most global climate models (GCMs) is that with the horizontal resolutions they typically employ, they cannot resolve the subgrid variability (SGV) of clouds and aerosols, adding extra uncertainties to the aerosol radiative forcing estimation. To inform the development of an aerosol subgrid variability parameterization, here we analyze the aerosol SGV over the southern Pacific Ocean simulated by the high-resolution Weather Research and Forecasting model coupled to Chemistry. We find that within a typical GCM grid, the aerosol mass subgrid standard deviation is 15% of the grid-box mean mass near the surface on a 1 month mean basis. The fraction can increase to 50% in the free troposphere. The relationships between the sea-salt mass concentration, meteorological variables, and sea-salt emission rate are investigated in both the clear and cloudy portion. Under clear-sky conditions, marine aerosol subgrid standard deviation is highly correlated with the standard deviations of vertical velocity, cloud water mixing ratio, and sea-salt emission rates near the surface. It is also strongly connected to the grid box mean aerosol in the free troposphere (between 2 km and 4 km). In the cloudy area, interstitial sea-salt aerosol mass concentrations are smaller, but higher correlation is found between the subgrid standard deviations of aerosol mass and vertical velocity. Additionally, we find that decreasing the model grid resolution can reduce the marine aerosol SGV but strengthen the correlations between the aerosol SGV and the total water mixing ratio (sum of water vapor, cloud liquid, and cloud ice mixing ratios).
Qiu, Yang; Collin, Felten; Hurt, Robert H; Külaots, Indrek
2016-01-01
The success of graphene technologies will require the development of safe and cost-effective nano-manufacturing methods. Special safety issues arise for manufacturing routes based on graphite oxide (GO) as an intermediate due to its energetic behavior. This article presents a detailed thermochemical and kinetic study of GO exothermic decomposition designed to identify the conditions and material compositions that avoid explosive events during storage and processing at large scale. It is shown that GO becomes more reactive for thermal decomposition when it is pretreated with OH(-) in suspension and the effect is reversible by back-titration to low pH. This OH(-) effect can lower the decomposition reaction exotherm onset temperature by up to 50 degrees of Celsius, causing overlap with common drying operations (100-120°C) and possible self-heating and thermal runaway during processing. Spectroscopic and modeling evidence suggest epoxide groups are primarily responsible for the energetic behavior, and epoxy ring opening/closing reactions are offered as an explanation for the reversible effects of pH on decomposition kinetics and enthalpies. A quantitative kinetic model is developed for GO thermal decomposition and used in a series of case studies to predict the storage conditions under which spontaneous self-heating, thermal runaway, and explosions can be avoided.
Energy Technology Data Exchange (ETDEWEB)
Su, Lijuan; Aga, Diana [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260 (United States); Chandran, Kartik [Department of Earth and Environmental Engineering, Columbia University, New York, NY 10027 (United States); Khunjar, Wendell O., E-mail: wkhunjar@hazenandsawyer.com [Hazen and Sawyer P.C., Fairfax, VA 22030 (United States)
2015-01-23
Highlights: • We examined TOrC biotransformation kinetics in nitrifying and denitrifying reators. • TOrC biotransformation was linked to heterotrophic and autotrophic activity. • TOrC biotransformation rates were not sensitive to the initial TOrC concentration. • Readily biodegradable organic matter suppressed TOrC biotransformation rates. - Abstract: To predict TOrC fate in biological activated sludge systems, there is a need to accurately determine TOrC biodegradation kinetics in mixed microbial cultures. Short-term batch tests with salicylic acid, 17α-ethinylestradiol, nonylphenol, trimethoprim and carbamazepine were conducted with lab-scale activated sludge cultures in which the initial TOrC concentration (1 mg/L and 0.0005 mg/L) and readily biodegradable substrate concentrations were varied. The results indicate that pseudo-first order kinetic estimates of TOrC are not sensitive (p > 0.05) to the initial TOrC concentration as long as the initial TOrC concentration (S{sub 0}) to biomass (X{sub 0}) ratio (on COD basis) is below 2 × 10{sup −3}. The presence of readily biodegradable organic matter suppresses TOrC biotransformation rates under nitrifying and denitrifying conditions, and this impact can be adequately described using a reversible non-competitive inhibition equation. These results demonstrate the importance of closely mimicking parent reactor conditions in batch testing because biotransformation parameters are impacted by in-situ carbon loading and redox conditions.
Jetha, Nahid N; Feehan, Christopher; Wiggin, Matthew; Tabard-Cossa, Vincent; Marziali, Andre
2011-06-22
A detailed understanding of the kinetics of DNA motion though nanometer-scale pores is important for the successful development of many of the proposed next-generation rapid DNA sequencing and analysis methods. Many of these approaches require DNA motion through nanopores to be slowed by several orders of magnitude from its native translocation velocity so that the translocation times for individual nucleotides fall within practical timescales for detection. With the increased dwell time of DNA in the pore, DNA-pore interactions begin to play an increasingly important role in translocation kinetics. In previous work, we and others observed that when the DNA dwell time in the pore is substantial (>1 ms), DNA motion in α-hemolysin (α-HL) pores leads to nonexponential kinetics in the escape of DNA out of the pore. Here we show that a three-state model for DNA escape, involving stochastic binding interactions of DNA with the pore, accurately reproduces the experimental data. In addition, we investigate the sequence dependence of the DNA escape process and show that the interaction strength of adenine with α-HL is substantially lower relative to cytosine. Our results indicate a difference in the process by which DNA moves through an α-HL nanopore when the motion is fast (microsecond timescale) as compared with when it is slow (millisecond timescale) and strongly influenced by DNA-pore interactions of the kind reported here. We also show the ability of wild-type α-HL to detect and distinguish between 5-methylcytosine and cytosine based on differences in the absolute ionic current through the pore in the presence of these two nucleotides. The results we present here regarding sequence-dependent (and dwell-time-dependent) DNA-pore interaction kinetics will have important implications for the design of methods for DNA analysis through reduced-velocity motion in nanopores. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Tonttila, Juha; Räisänen, Petri; Järvinen, Heikki
2015-04-01
Representing cloud properties in global climate models remains a challenging topic, which to a large extent is due to cloud processes acting on spatial scales much smaller than the typical model grid resolution. Several attempts have been made to alleviate this problem. One such method was introduced in the ECHAM5-HAM2 climate model by Tonttila et al. (2013), where cloud microphysical properties, along with the processes of cloud droplet activation and autoconversion, were computed using an ensemble of stochastic subcolumns within the climate model grid columns. Moreover, the subcolumns were sampled for radiative transfer using the Monte Carlo Independent Column Approximation approach. The same model version is used in this work (Tonttila et al. 2014), where 5-year nudged integrations are performed with a series of different model configurations. Each run is performed twice, once with pre-industrial (PI, year 1750) aerosol emission conditions and once with present-day (PD, year 2000) conditions, based on the AEROCOM emission inventories. The differences between PI and PD simulations are used to estimate the impact of anthropogenic aerosols on clouds and the aerosol indirect effect (AIE). One of the key results is that when both cloud activation and autoconversion are computed in the subcolumn space, the aerosol-induced PI-to-PD change in the global-mean liquid water path is up to 19 % smaller than in the reference with grid-scale computations. Together with similar changes in the cloud droplet number concentration, this influences the cloud radiative effects and thus the AIE, which is estimated as the difference in the net cloud radiative effect between PI and PD conditions. Accordingly, the AIE is reduced by 14 %, from 1.59 W m-2 in the reference model version to 1.37 W m-2 in the experimental model configuration. The results of this work explicitly show that careful consideration of the subgrid variability in cloud microphysical properties and consistent
Kumar, Rohini; Samaniego, Luis; Zink, Matthias
2013-04-01
Simulated soil moisture from land surface or water balance models is increasingly used to characterize and/or monitor the development of agricultural droughts at regional and global scales (e.g. NLADS, EDO, GLDAS). The skill of these models to accurately replicate hydrologic fluxes and state variables is strongly dependent on the quality meteorological forcings, the conceptualization of dominant processes, and the parameterization scheme used to incorporate the variability of land surface properties (e.g. soil, topography, and vegetation) at a coarser spatial resolutions (e.g. at least 4 km). The goal of this study is to analyze the effects of the sub-grid variability of soil texture and land cover properties on agricultural drought statistics such as duration, severity, and areal extent. For this purpose, a process based mesoscale hydrologic model (mHM) is used to create two sets of daily soil moisture fields over Germany at the spatial resolution of (4 × 4) km2 from 1950 to 2011. These simulations differ from each other only on the manner in which the land surface properties are accounted within the model. In the first set, soil moisture fields are obtained with the multiscale parameter regionalization (MPR) scheme (Samaniego, et. al. 2010, Kumar et. al. 2012), which explicitly takes the sub-grid variability of soil texture and land cover properties into account. In the second set, on the contrary, a single dominant soil and land cover class is used for ever grid cell at 4 km. Within each set, the propagation of the parameter uncertainty into the soil moisture simulations is also evaluated using an ensemble of 100 best global parameter sets of mHM (Samaniego, et. al. 2012). To ensure comparability, both sets of this ensemble simulations are forced with the same fields of meteorological variables (e.g., precipitation, temperature, and potential evapotranspiration). Results indicate that both sets of model simulations, with and without the sub-grid variability of
Solar Plasma Radio Emission in the Presence of Imbalanced Turbulence of Kinetic-Scale Alfvén Waves
Lyubchyk, O.; Kontar, E. P.; Voitenko, Y. M.; Bian, N. H.; Melrose, D. B.
2017-09-01
We study the influence of kinetic-scale Alfvénic turbulence on the generation of plasma radio emission in the solar coronal regions where the ratio β of plasma to magnetic pressure is lower than the electron-to-ion mass ratio me/mi. The present study is motivated by the phenomenon of solar type I radio storms that are associated with the strong magnetic field of active regions. The measured brightness temperature of the type I storms can be up to 10^{10} K for continuum emission, and can exceed 10^{11} K for type I bursts. At present, there is no generally accepted theory explaining such high brightness temperatures and some other properties of the type I storms. We propose a model with an imbalanced turbulence of kinetic-scale Alfvén waves that produce an asymmetric quasi-linear plateau on the upper half of the electron velocity distribution. The Landau damping of resonant Langmuir waves is suppressed and their amplitudes grow spontaneously above the thermal level. The estimated saturation level of Langmuir waves is high enough to generate observed type I radio emission at the fundamental plasma frequency. Harmonic emission does not appear in our model because the backward-propagating Langmuir waves undergo strong Landau damping. Our model predicts 100% polarization in the sense of the ordinary (o-) mode of type I emission.
DEFF Research Database (Denmark)
Mouritsen, Ole G.; Praestgaard, Eigil
1988-01-01
obeys dynamical scaling and the shape of the dynamical scaling function pertaining to the structure factor is found to depend on P. Specifically, this function is described by a Porod-law behavior, q-ω, where ω increases with the wall softness. The kinetic exponent, which describes how the linear domain...... infinite to zero temperature as well as to nonzero temperatures below the ordering transition. The continuous nature of the spin variables causes the domain walls to be ‘‘soft’’ and characterized by a finite thickness. The steady-state thickness of the walls can be varied by a model parameter, P. At zero...... size varies with time, R(t)∼tn, is for both models at zero temperature determined to be n≃0.25, independent of P. At finite temperatures, the growth kinetics is found to cross over to the Lifshitz-Allen-Cahn law characterized by n≃0.50. The results support the idea of two separate zero...
Kim, S.-W.; Chen, C.-P.
1989-01-01
A multiple-time-scale turbulence model of a single point closure and a simplified split-spectrum method is presented. In the model, the effect of the ratio of the production rate to the dissipation rate on eddy viscosity is modeled by use of the multiple-time-scales and a variable partitioning of the turbulent kinetic energy spectrum. The concept of a variable partitioning of the turbulent kinetic energy spectrum and the rest of the model details are based on the previously reported algebraic stress turbulence model. Example problems considered include: a fully developed channel flow, a plane jet exhausting into a moving stream, a wall jet flow, and a weakly coupled wake-boundary layer interaction flow. The computational results compared favorably with those obtained by using the algebraic stress turbulence model as well as experimental data. The present turbulence model, as well as the algebraic stress turbulence model, yielded significantly improved computational results for the complex turbulent boundary layer flows, such as the wall jet flow and the wake boundary layer interaction flow, compared with available computational results obtained by using the standard kappa-epsilon turbulence model.
Kinetics and scaling of gain and lasing in a 1-5 kW microwave discharge oxygen iodine laser
Rawlins, Wilson T.; Lee, Seonkyung; Hicks, Adam J.; Konen, Ian M.; Plumb, Emily P.; Oakes, David B.; Davis, Steven J.
2010-02-01
Scaling of Electric Oxygen-Iodine Laser (EOIL) systems to higher powers requires extension of electric discharge powers into the kW range and beyond, with high efficiency and singlet oxygen yield. This paper describes the implementation of a moderate-power (1 to 5 kW) microwave discharge at 30 to 70 Torr pressure in a supersonic flow reactor designed for systematic investigations of the scaling of gain and lasing with power and flow conditions. The 2450 MHz microwave discharge is confined near the flow axis by a swirl flow. The discharge effluent, containing active species including O2(a1▵), O(3P), and O3, passes through a 2-D flow duct equipped with a supersonic nozzle and cavity. I2 is injected upstream of the supersonic nozzle. The apparatus is water-cooled, and is modular to permit a variety of inlet, nozzle, and optical configurations. A comprehensive suite of optical emission and absorption diagnostics monitors the absolute concentrations of O2(a), O(3P), O3, I2, I(2P3/2), I(2P1/2), small-signal gain, and temperature in both the subsonic and supersonic flow streams. The experimental results include numerous observations of positive gain and lasing in supersonic flow, and the scaling of gain with a variety of flow and reaction rate conditions. The results are compared with kinetics modeling predictions to highlight key discrepancies as well as areas of agreement. The observed gains are generally lower than the predicted values, due in part to chemical kinetics effects and also due to mixing limitations specific to the reagent injection design. We discuss in detail the observed effects related to O-atom chemistry, and their import for scaling the gain to higher levels. We also will present initial beam quality measurements.
Energy Technology Data Exchange (ETDEWEB)
Andy Miller
2009-01-25
Environmental systems exhibit a range of complexities which exist at a range of length and mass scales. Within the realm of radionuclide fate and transport, much work has been focused on understanding pore scale processes where complexity can be reduced to a simplified system. In describing larger scale behavior, the results from these simplified systems must be combined to create a theory of the whole. This process can be quite complex, and lead to models which lack transparency. The underlying assumption of this approach is that complex systems will exhibit complex behavior, requiring a complex system of equations to describe behavior. This assumption has never been tested. The goal of the experiments presented is to ask the question: Do increasingly complex systems show increasingly complex behavior? Three experimental tanks at the intermediate scale (Tank 1: 2.4m x 1.2m x 7.6cm, Tank 2: 2.4m x 0.61m x 7.6cm, Tank 3: 2.4m x 0.61m x 0.61m (LxHxW)) have been completed. These tanks were packed with various physical orientations of different particle sizes of a uranium contaminated sediment from a former uranium mill near Naturita, Colorado. Steady state water flow was induced across the tanks using constant head boundaries. Pore water was removed from within the flow domain through sampling ports/wells; effluent samples were also taken. Each sample was analyzed for a variety of analytes relating to the solubility and transport of uranium. Flow fields were characterized using inert tracers and direct measurements of pressure head. The results show that although there is a wide range of chemical variability within the flow domain of the tank, the effluent uranium behavior is simple enough to be described using a variety of conceptual models. Thus, although there is a wide range in variability caused by pore scale behaviors, these behaviors appear to be smoothed out as uranium is transported through the tank. This smoothing of uranium transport behavior transcends
The Storm Surge and Sub-Grid Inundation Modeling in New York City during Hurricane Sandy
Directory of Open Access Journals (Sweden)
Harry V. Wang
2014-03-01
Full Text Available Hurricane Sandy inflicted heavy damage in New York City and the New Jersey coast as the second costliest storm in history. A large-scale, unstructured grid storm tide model, Semi-implicit Eulerian Lagrangian Finite Element (SELFE, was used to hindcast water level variation during Hurricane Sandy in the mid-Atlantic portion of the U.S. East Coast. The model was forced by eight tidal constituents at the model’s open boundary, 1500 km away from the coast, and the wind and pressure fields from atmospheric model Regional Atmospheric Modeling System (RAMS provided by Weatherflow Inc. The comparisons of the modeled storm tide with the NOAA gauge stations from Montauk, NY, Long Island Sound, encompassing New York Harbor, Atlantic City, NJ, to Duck, NC, were in good agreement, with an overall root mean square error and relative error in the order of 15–20 cm and 5%–7%, respectively. Furthermore, using large-scale model outputs as the boundary conditions, a separate sub-grid model that incorporates LIDAR data for the major portion of the New York City was also set up to investigate the detailed inundation process. The model results compared favorably with USGS’ Hurricane Sandy Mapper database in terms of its timing, local inundation area, and the depth of the flooding water. The street-level inundation with water bypassing the city building was created and the maximum extent of horizontal inundation was calculated, which was within 30 m of the data-derived estimate by USGS.
DEFF Research Database (Denmark)
Kim, Do-Gun; Hwang, Yuhoon; Shin, Hang-Sik
2016-01-01
Kinetic models for pollutants reduction by Nano-scale Zero Valent Iron (NZVI) were tested in this study to gain a better understanding and description of the reaction. Adsorption kinetic models and a heterogeneous catalytic reaction kinetic equation were proposed for nitrate removal and for ammonia...... generation, respectively. A widely used pseudo-first-order reaction model was a poor fit for nitrate removal in an iron-limiting condition and for ammonia generation in an excess iron condition. However, in this study, pseudo-first-order and pseudo-second-order adsorption kinetic equations were a good fit...... for nitrate removal; in addition, a Langmuir-Hinshelwood kinetic equation was able to successfully describe ammonia generation, regardless of the NZVI dose, the ionic strength, and the initial pH. These results strongly indicate that nitrate reduction by NZVI is a heterogeneous catalytic reaction...
Enhancing Representation of Subgrid Land Surface Characteristics in the Community Land Model
Ke, Y.; Coleman, A.; Leung, L.; Huang, M.; Li, H.; Wigmosta, M. S.
2011-12-01
The Community Land Model (CLM) is the land surface model used in the Community Earth System Model (CESM). In CLM each grid cell is composed of subgrid land units, snow/soil columns and plant functional types (PFTs). In the current version of CLM (CLM4.0), land surface parameters such as vegetated/non-vegetated land cover and surface characteristics including fractional glacier, lake, wetland, urban area, and PFT, and its associated leaf area index (LAI), stem area index (SAI), and canopy top and bottom heights are provided at 0.5° or coarser resolution. This study aims to enhance the representation of the land surface data by (1) creating higher resolution (0.05° or higher) global land surface parameters, and (2) developing an effective and accurate subgrid classification scheme for elevation and PFTs so that variations of land surface processes due to the subgrid distribution of PFTs and elevation can be represented in CLM. To achieve higher-resolution global land surface parameters, MODIS 500m land cover product (MCD12Q1) collected in 2005 was used to generate percentage of glacier, lake, wetland, and urban area and fractional PFTs at 0.05° resolution. Spatially and temporally continuous and consistent global LAI data re-processed and improved from MOD15A2 (http://globalchange.bnu.edu.cn/research/lai), combined with the PFT data, was used to create LAI, SAI, and, canopy top and bottom height data. 30-second soil texture data was obtained from a hybrid 30-second State Soil Geographic Database (STATSGO) and the 5-minute Food and Agriculture Organization two-layer 16-category soil texture dataset. The relationship between global distribution of PFTs and 1-km resolution elevation data is being analyzed to develop a subgrid classification of PFT and elevation. Statistical analysis is being conducted to compare different subgrid classification methods to select a method that explains the highest percentage of subgrid variance in both PFT and elevation distribution
Directory of Open Access Journals (Sweden)
Li Sun
2017-01-01
Full Text Available Exfoliation of oxide scales from high-temperature heating surfaces of power boilers threatened the safety of supercritical power generating units. According to available space model, the oxidation kinetics of two ferritic-martensitic steels are developed to predict in supercritical water at 400°C, 500°C, and 600°C. The iron diffusion coefficients in magnetite and Fe-Cr spinel are extrapolated from studies of Backhaus and Töpfer. According to Fe-Cr-O ternary phase diagram, oxygen partial pressure at the steel/Fe-Cr spinel oxide interface is determined. The oxygen partial pressure at the magnetite/supercritical water interface meets the equivalent oxygen partial pressure when system equilibrium has been attained. The relative error between calculated values and experimental values is analyzed and the reasons of error are suggested. The research results show that the results of simulation at 600°C are approximately close to experimental results. The iron diffusion coefficient is discontinuous in the duplex scale of two ferritic-martensitic steels. The simulation results of thicknesses of the oxide scale on tubes (T91 of final superheater of a 600 MW supercritical boiler are compared with field measurement data and calculation results by Adrian’s method. The calculated void positions of oxide scales are in good agreement with a cross-sectional SEM image of the oxide layers.
Moore, Thomas W.
In the Earth's magnetosphere, the magnetotail plasma sheet ions are much hotter than in the shocked solar wind. On the dawn-sector, the cold-component ions are more abundant and hotter by 30-40 percent when compared to the dusk sector. Recent statistical studies of the flank magnetopause and magnetosheath have shown that the level of temperature asymmetry of the magnetosheath is unable to account for this (Dimmock et al., 2015), so additional physical mechanisms must be at play, either at the magnetopause or plasma sheet, that contribute to this asymmetry. This thesis focuses on ion heating across the magnetopause boundary separating the magnetosheath and the magnetospheric plasmas, which is driven by mechanisms operating on fluid, ion and electron scales. One of the pending problems in collisionless astrophysical plasmas is to understand the plasma heating and transport across three fundamental scales: fluid, ion and electron. Presented here is evidence of the energy transport between the fluid and ion scales: energy is provided by a velocity shear at the magnetopause generating fluid-scale Kelvin-Helmholtz Instability and their rolled-up vortices, where an ion-scale fast magnetosonic wave packet located in the center of a Kelvin-Helmholtz vortex has sufficient energy to account for observed cold-component ion heating. In addition, a statistical analysis is performed on the ion-scale wave properties in the three main plasma regimes common to flank magnetopause boundary crossings when the boundary is unstable to KHI: hot and tenuous magnetospheric, cold and dense magnetosheath and mixed (H. Hasegawa, Fujimoto, Phan, et al., 2004). The statistical analysis shows that during KH events there is enhanced non-adiabatic heating calculated during ion scale wave intervals when compared to non-KH events. This suggests that during KH events there is more free energy for ion-scale wave generation, which in turn can heat ions more effectively when compared to cases when KH
Nature of the MHD and kinetic scale turbulence in the magnetosheath of Saturn: Cassini observations
Hadid, L Z; Kiyani, K H; Retinò, A; Modolo, R; Canu, P; Masters, A; Dougherty, M K
2016-01-01
Low frequency turbulence in Saturn's magnetosheath is investigated using in-situ measurements of the Cassini spacecraft. Focus is put on the magnetic energy spectra computed in the frequency range $\\sim[10^{-4}, 1]$Hz. A set of 42 time intervals in the magnetosheath were analyzed and three main results that contrast with known features of solar wind turbulence are reported: 1) The magnetic energy spectra showed a $\\sim f^{-1}$ scaling at MHD scales followed by an $\\sim f^{-2.6}$ scaling at the sub-ion scales without forming the so-called inertial range; 2) The magnetic compressibility and the cross-correlation between the parallel component of the magnetic field and density fluctuations $ C(\\delta n,\\delta B_{||}) $ indicates the dominance of the compressible magnetosonic slow-like modes at MHD scales rather than the Alfv\\'en mode; 3) Higher order statistics revealed a monofractal (resp. multifractal) behaviour of the turbulent flow downstream of a quasi-perpendicular (resp. quasi-parallel) shock at the sub-i...
Samtaney, Ravi
2012-01-01
We present a numerical method based on an Eulerian approach to solve the Vlasov-Poisson system for 4D drift kinetic turbulence. Our numerical approach uses a conservative formulation with high-order (fourth and higher) evaluation of the numerical fluxes coupled with a fourth-order accurate Poisson solver. The fluxes are computed using a low-dissipation high-order upwind differencing method or a tuned high-resolution finite difference method with no numerical dissipation. Numerical results are presented for the case of imposed ion temperature and density gradients. Different forms of controlled regularization to achieve a well-posed system are used to obtain convergent resolved simulations. The regularization of the equations is achieved by means of a simple collisional model, by inclusion of an ad-hoc hyperviscosity or artificial viscosity term or by implicit dissipation in upwind schemes. Comparisons between the various methods and regularizations are presented. We apply a filtering formalism to the Vlasov equation and derive sub-grid-scale (SGS) terms analogous to the Reynolds stress terms in hydrodynamic turbulence. We present a priori quantifications of these SGS terms in resolved simulations of drift-kinetic turbulence by applying a sharp filter. © 2012 IOP Publishing Ltd.
Scale-down of a high-shear pelletisation process : Flow profile and growth kinetics
Ramaker, JS; Jelgersma, MA; Vonk, P; Kossen, NWF
1998-01-01
For the predictive modelling of the high-shear pelletisation process it is necessary to have a better understanding of the underlying mechanisms. Therefore, pelletisation experiments were carried out with microcrystalline cellulose and lactose in a coffee grinder (small-scale) and in a Gral 10
Soh, Keng Cher; Miskovic, Ljubisa; Hatzimanikatis, Vassily
2012-03-01
Many important problems in cell biology arise from the dense nonlinear interactions between functional modules. The importance of mathematical modelling and computer simulation in understanding cellular processes is now indisputable and widely appreciated. Genome-scale metabolic models have gained much popularity and utility in helping us to understand and test hypotheses about these complex networks. However, there are some caveats that come with the use and interpretation of different types of metabolic models, which we aim to highlight here. We discuss and illustrate how the integration of thermodynamic and kinetic properties of the yeast metabolic networks in network analyses can help in understanding and utilizing this organism more successfully in the areas of metabolic engineering, synthetic biology and disease treatment. © 2011 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.
Oxidation Kinetics and Oxide Scale Characterization of Nickel-Based Superalloy IN738LC at 900 °C
Mallikarjuna, H. T.; Caley, W. F.; Richards, N. L.
2017-10-01
The high-temperature isothermal oxidation behavior of the polycrystalline nickel-based superalloy IN738LC was investigated at 900 °C in air for up to 1000 h. The results from the tests suggest that the alloy showed single-stage parabolic oxidation behavior during isothermal oxidation. The oxidized samples were characterized using SEM and SEM/EDS, and the results show that the alloy is comprised of an outer dense chromia scale with titania proving Type II oxidation behavior. In addition, the formation of a spinel composition adjacent to the external layer and a discontinuous needle-shaped alumina scale in the alloy subsurface zone were also observed. The depletion of gamma prime ( γ') phase leads to a precipitate-free zone formation in the subscale zone. A JMatPro thermodynamic analysis showed that an increase in titanium content from 1 to 3.44 wt.% increased the chromium activity by 50%. Therefore, the results suggest that the presence of high amounts of titanium ( 3.44 wt.%) in IN738LC increased the oxidation kinetics by increasing the chromium scale growth rate and resulting in an oxidation rate constant of 2.79 × 10-6 mg2 cm-4 s-1.
MMS observations of wave-particle interactions in a kinetic-scale Alfvén-branch wave
Gershman, D. J.; Dorelli, J.; Vinas, A. F.; Boardsen, S. A.; Avanov, L. A.; Bellan, P. M.; Schwartz, S. J.; Lavraud, B.; Coffey, V. N.; Chandler, M. O.; Saito, Y.; Paterson, W. R.; Fuselier, S. A.; Ergun, R.; Strangeway, R. J.; Russell, C. T.; Giles, B. L.; Pollock, C.; Torbert, R. B.; Burch, J. L.
2016-12-01
High-resolution particle and field measurements from NASA's Magnetospheric Multiscale mission provide an unprecedented look at fundamental plasma physics phenomena. Here we present MMS observations of a nearly monochromatic kinetic-scale Alfvén-branch wave packet observed in a reconnection exhaust near the dayside magnetopause. From multi-spacecraft spectral analysis techniques, the wave packet was found to propagate obliquely at an angle of 100o with respect to the magnetic field with parallel wavespeed VA, frequency ω/ωci 0.6, and scale k-ρi 1.3. The particle current and electric field inferred from the electron pressure tensor are found to be 90o out of phase with one another, leading to instantaneous J-·E' ≠ 0, providing the first direct observation of the energy-exchange between a kinetic Alfvén wave field and particles. The wave-averaged J-·E' and fluctuations in parallel electron temperature are equal to zero, suggesting that the measured wave was in a marginally stable state. Fluctuations in the perpendicular electron temperature, however, indicate net plasma heating and are unexpected from traditional KAW theory. Examination of the velocity distribution function of electrons in the wave packet reveals a population of suprathermal electrons with 90o magnetic pitch-angles that account for these increased perpendicular temperatures. These trapped electrons contribute 50% to the density fluctuations within the KAW and are confined within magnetic minima by a combination of the magnetic mirror force and the wave's parallel electric field.
Reduction Kinetics of Wüstite Scale on Pure Iron and Steel Sheets in Ar and H2 Gas Mixture
Mao, Weichen; Sloof, Willem G.
2017-10-01
A dense and closed Wüstite scale is formed on pure iron and Mn alloyed steel after oxidation in Ar + 33 vol pct CO2 + 17 vol pct CO gas mixture. Reducing the Wüstite scale in Ar + H2 gas mixture forms a dense and uniform iron layer on top of the remaining Wüstite scale, which separates the unreduced scale from the gas mixture. The reduction of Wüstite is controlled by the bulk diffusion of dissolved oxygen in the formed iron layer and follows parabolic growth rate law. The reduction kinetics of Wüstite formed on pure iron and on Mn alloyed steel are the same. The parabolic rate constant of Wüstite reduction obeys an Arrhenius relation with an activation energy of 104 kJ/mol if the formed iron layer is in the ferrite phase. However, at 1223 K (950 °C) the parabolic rate constant of Wüstite reduction drops due to the phase transformation of the iron layer from ferrite to austenite. The effect of oxygen partial pressure on the parabolic rate constant of Wüstite reduction is negligible when reducing in a gas mixture with a dew point below 283 K (10 °C). During oxidation of the Mn alloyed steel, Mn is dissolved in the Wüstite scale. Subsequently, during reduction of the Wüstite layer, Mn diffuses into the unreduced Wüstite. Ultimately, an oxide-free iron layer is obtained at the surface of the Mn alloyed steel, which is beneficial for coating application.
From Detailed Description of Chemical Reacting Carbon Particles to Subgrid Models for CFD
Directory of Open Access Journals (Sweden)
Schulze S.
2013-04-01
Full Text Available This work is devoted to the development and validation of a sub-model for the partial oxidation of a spherical char particle moving in an air/steam atmosphere. The particle diameter is 2 mm. The coal particle is represented by moisture- and ash-free nonporous carbon while the coal rank is implemented using semi-global reaction rate expressions taken from the literature. The submodel includes six gaseous chemical species (O2, CO2, CO, H2O, H2, N2. Three heterogeneous reactions are employed, along with two homogeneous semi-global reactions, namely carbon monoxide oxidation and the water-gas-shift reaction. The distinguishing feature of the subgrid model is that it takes into account the influence of homogeneous reactions on integral characteristics such as carbon combustion rates and particle temperature. The sub-model was validated by comparing its results with a comprehensive CFD-based model resolving the issues of bulk flow and boundary layer around the particle. In this model, the Navier-Stokes equations coupled with the energy and species conservation equations were used to solve the problem by means of the pseudo-steady state approach. At the surface of the particle, the balance of mass, energy and species concentration was applied including the effect of the Stefan flow and heat loss due to radiation at the surface of the particle. Good agreement was achieved between the sub-model and the CFD-based model. Additionally, the CFD-based model was verified against experimental data published in the literature (Makino et al. (2003 Combust. Flame 132, 743-753. Good agreement was achieved between numerically predicted and experimentally obtained data for input conditions corresponding to the kinetically controlled regime. The maximal discrepancy (10% between the experiments and the numerical results was observed in the diffusion-controlled regime. Finally, we discuss the influence of the Reynolds number, the ambient O2 mass fraction and the ambient
Atomic scale analysis of phase formation and diffusion kinetics in Ag/Al multilayer thin films
Aboulfadl, Hisham; Gallino, Isabella; Busch, Ralf; Mücklich, Frank
2016-11-01
Thin films generally exhibit unusual kinetics leading to chemical reactions far from equilibrium conditions. Binary metallic multilayer thin films with miscible elements show some similar behaviors with respect to interdiffusion and phase formation mechanisms. Interfacial density, lattice defects, internal stresses, layer morphologies and deposition conditions strongly control the mass transport between the individual layers. In the present work, Ag/Al multilayer thin films are used as a simple model system, in which the effects of the sputtering power and the bilayer period thickness on the interdiffusion and film reactions are investigated. Multilayers deposited by DC magnetron sputtering undergo calorimetric and microstructural analyses. In particular, atom probe tomography is extensively used to provide quantitative information on concentration gradients, grain boundary segregations, and reaction mechanisms. The magnitude of interdiffusion was found to be inversely proportional to the period thickness for the films deposited under the same conditions, and was reduced using low sputtering power. Both the local segregation at grain boundaries as well as pronounced non-equilibrium supersaturation effects play crucial roles during the early stages of the film reactions. For multilayers with small periods of 10 nm supersaturation of the Al layers with Ag precedes the polymorphic nucleation and growth of the hcp γ-Ag2Al phase. In larger periods the γ phase formation is triggered at junctions between grain boundaries and layers interfaces, where the pathway to heterogeneous nucleation is local supersaturation. Other Ag-rich phases also form as intermediate phases due to asymmetric diffusion rates of parent phases in the γ phase during annealing.
Kim, S.-W.; Chen, C.-P.
1988-01-01
The paper presents a multiple-time-scale turbulence model of a single point closure and a simplified split-spectrum method. Consideration is given to a class of turbulent boundary layer flows and of separated and/or swirling elliptic turbulent flows. For the separated and/or swirling turbulent flows, the present turbulence model yielded significantly improved computational results over those obtained with the standard k-epsilon turbulence model.
MMS observations of kinetic-scale structure in a magnetic depression
Gershman, D. J.; Dorelli, J.; Vinas, A. F.; Avanov, L. A.; Gliese, U.; Barrie, A.; Coffey, V. N.; Chandler, M. O.; Dickson, C.; MacDonald, E.; Salo, C.; Holland, M. P.; Saito, Y.; Chen, L. J.; Goodrich, K.; Plaschke, F.; Russell, C. T.; Strangeway, R. J.; Torbert, R. B.; Giles, B. L.; Pollock, C. J.
2015-12-01
The Fast Plasma Investigation (FPI) on NASA's Magnetospheric Multiscale (MMS) spacecraft enables measurement of full three-dimensional velocity distributions of both ions and electrons with an order of magnitude increased temporal resolution over previous magnetospheric instruments. Such high resolution is suitable for resolving dynamics that occur at ion and electron scales throughout Earth's magnetosphere, in particular in the plasma sheet where low magnetic field magnitudes result in larger particle gyroradii and gyroperiods. Here we present initial data from FPI's Dual Electron and Dual Ion Spectrometers taken in Earth's nightside plasma sheet during MMS commissioning. Near the central current sheet, we observe a sub-proton-scale magnetic depression (i.e., 'magnetic hole') containing distinct signatures in the electron data that appear non-gyrotropic in the spacecraft frame of reference. These structures may provide key insights into the small-scale dissipation of energy injected into the magnetosphere via magnetic reconnection in the tail. We will present a detailed examination of the velocity distribution functions of both ions and electrons during this time period and compare with expectations from current theoretical models of magnetic depressions. Although plasma data was only available on a single MMS spacecraft during these events, we are able to leverage Fields data on all four MMS observatories to provide valuable context for the spatial and temporal variation of this magnetic structure.
Kinetics of lipid production at lab scale fermenters by a new isolate of Yarrowia lipolytica SKY7.
Mathiazhakan, Kuttiraja; Ayed, Dhouha; Tyagi, Rajeshwar Dayal
2016-12-01
The objective of this work was to study the kinetics of lipid production at lab scale fermenters by a new isolate of Yarrowia lipolytica SKY7. The model terms glycerol concentration inoculum and C/N ratio with inoculum were found to be significant for lipid production. Lipid production was found to be higher in glycerol 82.5g/L, C/N ratio 75 and inoculum volume 6.25%. Optimized culture conditions were tested at 15L bench scale reactor. The biomass concentration and lipid content obtained was 29.5g/L and 50% (w/w), respectively. The yield coefficients were calculated and found to be 0.332g/g (g biomass/g of glycerol) of biomass and 0.179g/g (g lipid/g glycerol consumed) for lipid. Observed rates of lipid production show lipid production from 30h of fermentation. Out of the total glycerol consumed, 41.1% glycerol was converted into biomass, lipid, and citric acid. Copyright © 2016 Elsevier Ltd. All rights reserved.
Yu, N.; Boudevillain, B.; Delrieu, G.; Uijlenhoet, R.
2012-01-01
This study offers an approach to estimate the rainfall kinetic energy (KE) by rain intensity (R) and radar reflectivity factor (Z) separately or jointly on the basis of a one- or two-moment scaled raindrop size distribution (DSD) formulation, which contains (1) R and/or Z observations and (2) the
Directory of Open Access Journals (Sweden)
J.-Y. Tang
2017-09-01
Full Text Available Several land biogeochemical models used for studying carbon–climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate–consumer relationships for consumer-mediated redox reactions of the form A + BE→ products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate–consumer relationships can be formulated as the computationally difficult full equilibrium chemistry problem or approximated analytically with the dual Monod (DM or synthesizing unit (SU kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1 substrate limitations are not considered, (2 contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3 the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation – ECA kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures. We tested SUPECA kinetics
Tang, Jin-Yun; Riley, William J.
2017-09-01
Several land biogeochemical models used for studying carbon-climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate-consumer relationships for consumer-mediated redox reactions of the form A + BE→ products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate-consumer relationships can be formulated as the computationally difficult full equilibrium chemistry problem or approximated analytically with the dual Monod (DM) or synthesizing unit (SU) kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1) substrate limitations are not considered, (2) contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3) the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation - ECA) kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures). We tested SUPECA kinetics with the equilibrium chemistry
Mannan, Ahmad A; Toya, Yoshihiro; Shimizu, Kazuyuki; McFadden, Johnjoe; Kierzek, Andrzej M; Rocco, Andrea
2015-01-01
An understanding of the dynamics of the metabolic profile of a bacterial cell is sought from a dynamical systems analysis of kinetic models. This modelling formalism relies on a deterministic mathematical description of enzyme kinetics and their metabolite regulation. However, it is severely impeded by the lack of available kinetic information, limiting the size of the system that can be modelled. Furthermore, the subsystem of the metabolic network whose dynamics can be modelled is faced with three problems: how to parameterize the model with mostly incomplete steady state data, how to close what is now an inherently open system, and how to account for the impact on growth. In this study we address these challenges of kinetic modelling by capitalizing on multi-'omics' steady state data and a genome-scale metabolic network model. We use these to generate parameters that integrate knowledge embedded in the genome-scale metabolic network model, into the most comprehensive kinetic model of the central carbon metabolism of E. coli realized to date. As an application, we performed a dynamical systems analysis of the resulting enriched model. This revealed bistability of the central carbon metabolism and thus its potential to express two distinct metabolic states. Furthermore, since our model-informing technique ensures both stable states are constrained by the same thermodynamically feasible steady state growth rate, the ensuing bistability represents a temporal coexistence of the two states, and by extension, reveals the emergence of a phenotypically heterogeneous population.
Directory of Open Access Journals (Sweden)
Ahmad A Mannan
Full Text Available An understanding of the dynamics of the metabolic profile of a bacterial cell is sought from a dynamical systems analysis of kinetic models. This modelling formalism relies on a deterministic mathematical description of enzyme kinetics and their metabolite regulation. However, it is severely impeded by the lack of available kinetic information, limiting the size of the system that can be modelled. Furthermore, the subsystem of the metabolic network whose dynamics can be modelled is faced with three problems: how to parameterize the model with mostly incomplete steady state data, how to close what is now an inherently open system, and how to account for the impact on growth. In this study we address these challenges of kinetic modelling by capitalizing on multi-'omics' steady state data and a genome-scale metabolic network model. We use these to generate parameters that integrate knowledge embedded in the genome-scale metabolic network model, into the most comprehensive kinetic model of the central carbon metabolism of E. coli realized to date. As an application, we performed a dynamical systems analysis of the resulting enriched model. This revealed bistability of the central carbon metabolism and thus its potential to express two distinct metabolic states. Furthermore, since our model-informing technique ensures both stable states are constrained by the same thermodynamically feasible steady state growth rate, the ensuing bistability represents a temporal coexistence of the two states, and by extension, reveals the emergence of a phenotypically heterogeneous population.
Montzka, Carsten; Herbst, Michael; Weihermüller, Lutz; Verhoef, Anne; Vereecken, Harry
2017-07-01
Agroecosystem models, regional and global climate models, and numerical weather prediction models require adequate parameterization of soil hydraulic properties. These properties are fundamental for describing and predicting water and energy exchange processes at the transition zone between solid earth and atmosphere, and regulate evapotranspiration, infiltration and runoff generation. Hydraulic parameters describing the soil water retention (WRC) and hydraulic conductivity (HCC) curves are typically derived from soil texture via pedotransfer functions (PTFs). Resampling of those parameters for specific model grids is typically performed by different aggregation approaches such a spatial averaging and the use of dominant textural properties or soil classes. These aggregation approaches introduce uncertainty, bias and parameter inconsistencies throughout spatial scales due to nonlinear relationships between hydraulic parameters and soil texture. Therefore, we present a method to scale hydraulic parameters to individual model grids and provide a global data set that overcomes the mentioned problems. The approach is based on Miller-Miller scaling in the relaxed form by Warrick, that fits the parameters of the WRC through all sub-grid WRCs to provide an effective parameterization for the grid cell at model resolution; at the same time it preserves the information of sub-grid variability of the water retention curve by deriving local scaling parameters. Based on the Mualem-van Genuchten approach we also derive the unsaturated hydraulic conductivity from the water retention functions, thereby assuming that the local parameters are also valid for this function. In addition, via the Warrick scaling parameter λ, information on global sub-grid scaling variance is given that enables modellers to improve dynamical downscaling of (regional) climate models or to perturb hydraulic parameters for model ensemble output generation. The present analysis is based on the ROSETTA PTF
Directory of Open Access Journals (Sweden)
C. Montzka
2017-07-01
Full Text Available Agroecosystem models, regional and global climate models, and numerical weather prediction models require adequate parameterization of soil hydraulic properties. These properties are fundamental for describing and predicting water and energy exchange processes at the transition zone between solid earth and atmosphere, and regulate evapotranspiration, infiltration and runoff generation. Hydraulic parameters describing the soil water retention (WRC and hydraulic conductivity (HCC curves are typically derived from soil texture via pedotransfer functions (PTFs. Resampling of those parameters for specific model grids is typically performed by different aggregation approaches such a spatial averaging and the use of dominant textural properties or soil classes. These aggregation approaches introduce uncertainty, bias and parameter inconsistencies throughout spatial scales due to nonlinear relationships between hydraulic parameters and soil texture. Therefore, we present a method to scale hydraulic parameters to individual model grids and provide a global data set that overcomes the mentioned problems. The approach is based on Miller–Miller scaling in the relaxed form by Warrick, that fits the parameters of the WRC through all sub-grid WRCs to provide an effective parameterization for the grid cell at model resolution; at the same time it preserves the information of sub-grid variability of the water retention curve by deriving local scaling parameters. Based on the Mualem–van Genuchten approach we also derive the unsaturated hydraulic conductivity from the water retention functions, thereby assuming that the local parameters are also valid for this function. In addition, via the Warrick scaling parameter λ, information on global sub-grid scaling variance is given that enables modellers to improve dynamical downscaling of (regional climate models or to perturb hydraulic parameters for model ensemble output generation. The present analysis is based
Energy Technology Data Exchange (ETDEWEB)
Walker, Larry P., Bergstrom, Gary; Corgie, Stephane; Craighead, Harold; Gibson, Donna; Wilson, David
2011-06-13
This research project was designed to play a vital role in the development of low cost sugars from cellulosic biomass and contributing to the national effort to displace fossil fuel usage in the USA transportation sector. The goal was to expand the portfolio of cell wall degrading enzymes through innovative research at the nano-scale level, prospecting for novel cellulases and building a kinetic framework for the development of more effective enzymatic conversion processes. More precisely, the goal was to elucidate the molecular mechanisms for some cellulases that are very familiar to members of our research team and to investigate what we hope are novel cellulases or new enzyme combinations from the world of plant pathogenic fungi and bacteria. Hydrolytic activities of various cellulases and cellulase cocktails were monitored at the nanoscale of cellulose fibrils and the microscale of pretreated cellulose particles, and we integrated this insight into a heterogeneous reaction framework. The over-riding approach for this research program was the application of innovative and cutting edge optical and high-throughput screening and analysis techniques for observing how cellulases hydrolyze real substrates.
Autonomous Operation of Hybrid Microgrid with AC and DC Sub-Grids
DEFF Research Database (Denmark)
Loh, Poh Chiang; Blaabjerg, Frede
2011-01-01
This paper investigates on the active and reactive power sharing of an autonomous hybrid microgrid. Unlike existing microgrids which are purely ac, the hybrid microgrid studied here comprises dc and ac sub-grids, interconnected by power electronic interfaces. The main challenge here is to manage...... the power flow among all the sources distributed throughout the two types of sub-grids, which certainly is tougher than previous efforts developed for only either ac or dc microgrid. This wider scope of control has not yet been investigated, and would certainly rely on the coordinated operation of dc...... sources, ac sources and interlinking converters. Suitable control and normalization schemes are therefore developed for controlling them with results presented for showing the overall performance of the hybrid microgrid....
Kinetic energy budget during strong jet stream activity over the eastern United States
Fuelberg, H. E.; Scoggins, J. R.
1980-01-01
Kinetic energy budgets are computed during a cold air outbreak in association with strong jet stream activity over the eastern United States. The period is characterized by large generation of kinetic energy due to cross-contour flow. Horizontal export and dissipation of energy to subgrid scales of motion constitute the important energy sinks. Rawinsonde data at 3 and 6 h intervals during a 36 h period are used in the analysis and reveal that energy fluctuations on a time scale of less than 12 h are generally small even though the overall energy balance does change considerably during the period in conjunction with an upper level trough which moves through the region. An error analysis of the energy budget terms suggests that this major change in the budget is not due to random errors in the input data but is caused by the changing synoptic situation. The study illustrates the need to consider the time and space scales of associated weather phenomena in interpreting energy budgets obtained through use of higher frequency data.
Analysis of subgrid models of heat convection by symmetry group theory
Razafindralandy, Dina; Hamdouni, Aziz
2007-04-01
Symmetries, i.e. transformations which leave the set of the solutions of the Navier-Stokes equations unchanged, play an important role in turbulence (conservation laws, wall laws, …). They should not be destroyed by turbulence models. The symmetries of the heat convection equations are then presented, for a non-isothermal fluid. Next, common subgrid stress tensor and flux models are analyzed, using the symmetry approach. To cite this article: D. Razafindralandy, A. Hamdouni, C. R. Mecanique 335 (2007).
Stoliker, D. L.; Hay, M. B.; Davis, J. A.; Zachara, J. M.
2008-12-01
The 300-Area of the Hanford reservation, a cold-war era nuclear processing facility, is plagued by long-term elevated concentrations of U(VI) in the underlying aquifer. While the sediment U(VI) concentration is relatively low, it continues to act as a source and sink for the contaminant, allowing for persistent groundwater concentrations well above the maximum contamination limit (MCL). Simple Kd modeling of the attenuation of U(VI) in the aquifer predicted that groundwater U(VI) concentrations would decrease to below the drinking water standard by the year 2002. However, grain-scale morphology of the aquifer material suggests that intra-grain flow paths and mineral coatings, in which sorption complexes and precipitates formed over years of waste disposal, provide a significant kinetic constraint that slows groundwater flushing of the sediments. In order to quantify the impact of diffusion kinetics on the release of U(VI), high-resolution, non-reactive tracer studies were conducted on vadose zone sediments in both column and batch reactors. Systems were equilibrated for long time scales with tritated artificial groundwater and then flushed with flow and stop-flow events included for columns. Previously collected U(VI) release data from batch dissolution/desorption studies is compared with tritium tracer diffusion kinetics as well as porosimetry and detailed microscopy characterization. The micro-scale and nano-scale diffusion regimes, including intra-granular regions as well as mineral coatings, represent a significant potential long-term source of contaminant U(VI). Understanding the physical kinetic limitations coupled with the complex chemistry of U(VI) sorption processes within natural systems is an important step forward in providing information to strengthen field-scale reactive transport simulations.
Witherow, L E; Houston, J B
1999-07-01
The metabolism of a number of compounds by the cytochrome P-450 subfamily CYP3A does not exhibit classic Michaelis-Menten kinetics but displays a sigmoidal rate-substrate concentration relationship. Intrinsic clearance (CLint) cannot be calculated for these drugs due to the lack of a first order region in their kinetic profiles, and a suitable parameter has yet to be identified to allow such data to be scaled to predict in vivo clearance. As sigmoidal kinetics have only been observed with microsomal systems, we have investigated whether this behavior is demonstrable in freshly isolated hepatocytes. We have also evaluated the term maximum clearance (CLmax), which refers to the in vitro clearance when the enzyme is fully activated, to predict in vivo clearance. To these ends we have studied the metabolism of dextromethorphan to methoxymorphinan and dextrorphan; methoxymorphinan production is best described by sigmoidal kinetics in both hepatocytes and microsomes, dextrorphan production is best described by a two site Michaelis-Menten model in microsomes but is sigmoidal in hepatocytes. Total clearance, estimated from the CLmax and CLint terms, was scaled to give mean predictions of 127 to 319 ml/min/standard rat weight of 250 g. In vivo CLint, determined after infusion via the hepatic portal vein to steady state and correcting for plasma protein binding and blood-to-plasma concentration ratio, was 259 +/- 59.2 ml/min/standard rat weight of 250 g. These investigations show that sigmoidal kinetics is not unique to microsomes and that CLmax is a useful parameter for scaling to the in vivo situation.
Wang, Feng; Liu, Yi; Wang, Jinghan; Zhang, Yalei; Yang, Haizhen
2012-04-01
The effects of growth type, including attached growth, suspended growth, and combined growth, on the characteristics of communities of ammonia-oxidizing bacteria (AOB) and nitrite-oxidizing bacteria (NOB) were studied in three lab-scale Anaerobic/Anoxic(m)-Oxic(n) (AmOn) systems. These systems amplified activated sludge, biofilms, and a mixture of activated sludge and biofilm (AS-BF). Identical inocula were adopted to analyze the selective effects of mixed growth patterns on nitrifying bacteria. Fluctuations in the concentration of nitrifying bacteria over the 120 days of system operation were analyzed, as was the composition of nitrifying bacterial community in the stabilized stage. Analysis was conducted using polymerase chain reaction-denaturing gradient gel electrophoresis (PCR-DGGE) and real-time PCR. According to the DGGE patterns, the primary AOB lineages were Nitrosomonas europaea (six sequences), Nitrosomonas oligotropha (two sequences), and Nitrosospira (one sequence). The primary subclass of NOB community was Nitrospira, in which all identified sequences belonged to Nitrospira moscoviensis (14 sequences). Nitrobacter consisted of two lineages, namely Nitrobacter vulgaris (three sequences) and Nitrobacter alkalicus (two sequences). Under identical operating conditions, the composition of nitrifying bacterial communities in the AS-BF system demonstrated significant differences from those in the activated sludge system and those in the biofilm system. Major varieties included several new, dominant bacterial sequences in the AS-BF system, such as N. europaea and Nitrosospira and a higher concentration of AOB relative to the activated sludge system. However, no similar differences were discovered for the concentration of the NOB population. A kinetic study of nitrification demonstrated a higher maximum specific growth rate of mixed sludge and a lower half-saturation constant of mixed biofilm, indicating that the AS-BF system maintained relatively good
A kinetic energy study of the meso beta-scale storm environment during AVE-SESAME 5 (20-21 May 1979)
Printy, M. F.; Fuelberg, H. E.
1984-01-01
Kinetic energy of the near storm environment was analyzed by meso beta scale data. It was found that horizontal winds in the 400 to 150 mb layer strengthen rapidly north of the developing convection. Peak values then decrease such that the maximum disappears 6 h later. Southeast of the storms, wind speeds above 300 mb decrease nearly 50% during the 3 h period of most intense thunderstorm activity. When the convection dissipates, wind patterns return to prestorm conditions. The mesoscale storm environment of AVE-SESAME 5 is characterized by large values of cross contour generation of kinetic energy, transfers of energy to nonresolvable scales of motion, and horizontal flux divergence. These processes are maximized within the upper troposphere and are greatest during times of strongest convection. It is shown that patterns agree with observed weather features. The southeast area of the network is examined to determine causes for vertical wind variations.
Shiraishi, Junya; Miyato, Naoaki; Matsunaga, Go
2016-01-01
It is found that new channels of energy exchange between macro- and microscopic dynamics exist in plasmas. They are induced by macroscopic plasma flow. This finding is based on the kinetic-magnetohydrodynamic (MHD) theory, which analyses interaction between macroscopic (MHD-scale) motion and microscopic (particle-scale) dynamics. The kinetic-MHD theory is extended to include effects of macroscopic plasma flow self-consistently. The extension is realised by generalising an energy exchange term due to wave-particle resonance, denoted by δ WK. The first extension is generalisation of the particle’s Lagrangian, and the second one stems from modification to the particle distribution function due to flow. These extensions lead to a generalised expression of δ WK, which affects the MHD stability of plasmas. PMID:27160346
Shiraishi, Junya; Miyato, Naoaki; Matsunaga, Go
2016-05-10
It is found that new channels of energy exchange between macro- and microscopic dynamics exist in plasmas. They are induced by macroscopic plasma flow. This finding is based on the kinetic-magnetohydrodynamic (MHD) theory, which analyses interaction between macroscopic (MHD-scale) motion and microscopic (particle-scale) dynamics. The kinetic-MHD theory is extended to include effects of macroscopic plasma flow self-consistently. The extension is realised by generalising an energy exchange term due to wave-particle resonance, denoted by δ WK. The first extension is generalisation of the particle's Lagrangian, and the second one stems from modification to the particle distribution function due to flow. These extensions lead to a generalised expression of δ WK, which affects the MHD stability of plasmas.
Directory of Open Access Journals (Sweden)
Mojtaba Ahmadi
2016-11-01
Full Text Available The aqueous degradation of Reactive Yellow 84 (RY84 by potassium peroxydisulfate (K2S2O8 has been studied in laboratory scale experiments. The effect of the initial concentrations of potassium peroxydisulfate and RY84, pH and temperature on RY84 degradation were also examined. Experimental data were analyzed using first and second-order kinetics. The degradation kinetics of RY84 of the potassium peroxydisulfate process followed the second-order reaction kinetics. These rate constants have an extreme values similar to of 9.493 mM−1min−1 at a peroxydisulfate dose of 4 mmol/L. Thermodynamic parameters such as activation (Ea and Gibbs free energy (ΔG° were also evaluated. The negative value of ΔGo and Ea shows the spontaneous reaction natural conditions and exothermic nature.
Numerical Dissipation and Subgrid Scale Modeling for Separated Flows at Moderate Reynolds Numbers
Cadieux, Francois; Domaradzki, Julian Andrzej
2014-11-01
Flows in rotating machinery, for unmanned and micro aerial vehicles, wind turbines, and propellers consist of different flow regimes. First, a laminar boundary layer is followed by a laminar separation bubble with a shear layer on top of it that experiences transition to turbulence. The separated turbulent flow then reattaches and evolves downstream from a nonequilibrium turbulent boundary layer to an equilibrium one. In previous work, the capability of LES to reduce the resolution requirements down to 1 % of DNS resolution for such flows was demonstrated (Cadieux et al., JFE 136-6). However, under-resolved DNS agreed better with the benchmark DNS than simulations with explicit SGS modeling because numerical dissipation and filtering alone acted as a surrogate SGS dissipation. In the present work numerical viscosity is quantified using a new method proposed recently by Schranner et al. and its effects are analyzed and compared to turbulent eddy viscosities of explicit SGS models. The effect of different SGS models on a simulation of the same flow using a non-dissipative code is also explored. Supported by NSF.
Accounting for subgrid scale topographic variations in flood propagation modeling using MODFLOW
DEFF Research Database (Denmark)
Milzow, Christian; Kinzelbach, W.
2010-01-01
To be computationally viable, grid-based spatially distributed hydrological models of large wetlands or floodplains must be set up using relatively large cells (order of hundreds of meters to kilometers). Computational costs are especially high when considering the numerous model runs or model time...
On the Effect of an Anisotropy-Resolving Subgrid-Scale Model on Turbulent Vortex Motions
2014-09-19
expression coincides with the modified Leonard stress proposed by Ger- mano et al. (1991). In this model, the SGS turbulence energy kSGS may be evaluated as... mano subgridscale closure method. Phys. Fluids A, Vol. 4, pp. 633-635. Morinishi, Y. and Vasilyev, O.V. (2001), A recommended modification to the
Final Report: Systematic Development of a Subgrid Scaling Framework to Improve Land Simulation
Energy Technology Data Exchange (ETDEWEB)
Dickinson, Robert Earl [Univ. of Texas, Austin, TX (United States)
2016-07-11
We carried out research to development improvements of the land component of climate models and to understand the role of land in climate variability and change. A highlight was the development of a 3D canopy radiation model. More than a dozen publications resulted.
Modeling kinetics of a large-scale fed-batch CHO cell culture by Markov chain Monte Carlo method.
Xing, Zizhuo; Bishop, Nikki; Leister, Kirk; Li, Zheng Jian
2010-01-01
Markov chain Monte Carlo (MCMC) method was applied to model kinetics of a fed-batch Chinese hamster ovary cell culture process in 5,000-L bioreactors. The kinetic model consists of six differential equations, which describe dynamics of viable cell density and concentrations of glucose, glutamine, ammonia, lactate, and the antibody fusion protein B1 (B1). The kinetic model has 18 parameters, six of which were calculated from the cell culture data, whereas the other 12 were estimated from a training data set that comprised of seven cell culture runs using a MCMC method. The model was confirmed in two validation data sets that represented a perturbation of the cell culture condition. The agreement between the predicted and measured values of both validation data sets may indicate high reliability of the model estimates. The kinetic model uniquely incorporated the ammonia removal and the exponential function of B1 protein concentration. The model indicated that ammonia and lactate play critical roles in cell growth and that low concentrations of glucose (0.17 mM) and glutamine (0.09 mM) in the cell culture medium may help reduce ammonia and lactate production. The model demonstrated that 83% of the glucose consumed was used for cell maintenance during the late phase of the cell cultures, whereas the maintenance coefficient for glutamine was negligible. Finally, the kinetic model suggests that it is critical for B1 production to sustain a high number of viable cells. The MCMC methodology may be a useful tool for modeling kinetics of a fed-batch mammalian cell culture process.
Frediani, M. E.; Hacker, J.; Anagnostou, E. N.; Hopson, T. M.
2015-12-01
This study aims at improving regional simulation of 10-meter wind speed by verifying PBL schemes for storms at different scales, including convective storms, blizzards, tropical storms and nor'easters over complex terrain in the northeast U.S. We verify a recently proposed sub-grid topographic drag scheme in stormy conditions and compare it with two PBL schemes (Mellor-Yamada and Yonsei University) from WRF-ARW over a region in the Northeast U.S. The scheme was designed to adjust the surface drag over regions with high subgrid-scale topographic variability. The schemes are compared using spatial, temporal, and pattern criteria against surface observations. The spatial and temporal criteria are defined by season, diurnal cycle, and topography; the pattern, is based on clusters derived using clustering analysis. Results show that the drag scheme reduces the positive bias of low wind speeds, but over-corrects the high wind speeds producing a magnitude-increasing negative bias with increasing speed. Both other schemes underestimate the most frequent low-speed mode and overestimate the high-speeds. Error characteristics of all schemes respond to seasonal and diurnal cycle changes. The Topo-wind experiment shows the best agreement with the observation quantiles in summer and fall, the best representation of the diurnal cycle in these seasons, and reduces the bias of all surface stations near the coast. In more stable conditions the Topo-wind scheme shows a larger negative bias. The cluster analysis reveals a correlation between bias and mean speed from the Mellor-Yamada and Yonsei University schemes that is not present when the drag scheme is used. When the drag scheme is used the bias correlates with wind direction; the bias increases when the meridional wind component is negative. This pattern corresponds to trajectories with more land interaction with the highest biases found in northwest circulation clusters.
Bandopadhyay, Aditya; Le Borgne, Tanguy; Méheust, Yves; Dentz, Marco
2017-02-01
Mixing fronts, where fluids of different chemical compositions mix with each other, are known to represent hotspots of chemical reaction in hydrological systems. These fronts are typically subjected to velocity gradients, ranging from the pore scale due to no slip boundary conditions at fluid solid interfaces, to the catchment scale due to permeability variations and complex geometry of the Darcy velocity streamlines. A common trait of these processes is that the mixing interface is strained by shear. Depending on the Péclet number Pe , which represents the ratio of the characteristic diffusion time to the characteristic shear time, and the Damköhler number Da , which represents the ratio of the characteristic diffusion time to the characteristic reaction time, the local reaction rates can be strongly impacted by the dynamics of the mixing interface. So far, this impact has been characterized mostly either in kinetics-limited or in mixing-limited conditions, that is, for either low or high Da. Here the coupling of shear flow and chemical reactivity is investigated for arbitrary Damköhler numbers, for a bimolecular reaction and an initial interface with separated reactants. Approximate analytical expressions for the global production rate and reactive mixing scale are derived based on a reactive lamella approach that allows for a general coupling between stretching enhanced mixing and chemical reactions. While for Pe Da , we uncover a "strong stretching" scenario where new scaling laws emerge from the interplay between reaction kinetics, diffusion, and stretching. The analytical results are validated against numerical simulations. These findings shed light on the effect of flow heterogeneity on the enhancement of chemical reaction and the creation of spatially localized hotspots of reactivity for a broad range of systems ranging from kinetic limited to mixing limited situations.
Czech Academy of Sciences Publication Activity Database
Straka, Pavel; Bičáková, Olga; Šupová, Monika
2017-01-01
Roč. 128, November (2017), s. 196-207 ISSN 0165-2370 Institutional support: RVO:67985891 Keywords : kinetics * pyrolysis * oil * waste plastics * GS-MS * TG-MS Subject RIV: DM - Solid Waste and Recycling OBOR OECD: Energy and fuels Impact factor: 3.471, year: 2016
Zou, Chenyu; Raman, Sumathy; van Duin, Adri C T
2014-06-12
The ability to predict accurately the thermal conversion of complex carbonaceous materials is of value in both petroleum exploration and refining operations. Modeling the thermal cracking of kerogen under basinal heating conditions improves the predrill prediction of oil and gas yields and quality, thereby ultimately lowering the exploration risk. Modeling the chemical structure and reactivity of asphaltene from petroleum vacuum residues enables prediction of coke formation and properties in refinery processes, thereby lowering operating cost. The chemical structure-chemical yield modeling (CS-CYM) developed by Freund et al. is more rigorous, time-consuming, and requires a great deal of chemical insight into reaction network and reaction kinetics. The present work explores the applicability of a more fundamental atomistic simulation using the quantum mechanically based reactive force field to predict the product yield and overall kinetics of decomposition of two biopolymers, namely, the Kukersite and Gutternberg. Reactive molecular dynamics (RMD) simulations were performed on systems consisting of 10(4) to 10(5) atoms at different densities and temperatures to derive the overall kinetic parameters and a lumped kinetic model for pyrolysis. The kinetic parameters derived from the simulated pyrolysis of an individual component and the mixture of all four components in Guttenberg reveal the role of cross-talk between the fragments and enhanced reactivity of component A by radicals from other components. The Arrhenius extrapolation of the model yields reasonable prediction for the overall barrier for cracking. Because simulations were run at very high temperature (T > 1500 K) to study cracking within the simulation time of up to 1 ns, it, however, led to the entropically favored ethylene formation as a dominant decomposition route. Future work will focus on evaluating the applicability of accelerated reactive MD approaches to study cracking.
Directory of Open Access Journals (Sweden)
B. Ringeval
2012-07-01
Full Text Available The quality of the global hydrological simulations performed by land surface models (LSMs strongly depends on processes that occur at unresolved spatial scales. Approaches such as TOPMODEL have been developed, which allow soil moisture redistribution within each grid-cell, based upon sub-grid scale topography. Moreover, the coupling between TOPMODEL and a LSM appears as a potential way to simulate wetland extent dynamic and its sensitivity to climate, a recently identified research problem for biogeochemical modelling, including methane emissions. Global evaluation of the coupling between TOPMODEL and an LSM is difficult, and prior attempts have been indirect, based on the evaluation of the simulated river flow. This study presents a new way to evaluate this coupling, within the ORCHIDEE LSM, using remote sensing data of inundated areas. Because of differences in nature between the satellite derived information – inundation extent – and the variable diagnosed by TOPMODEL/ORCHIDEE – area at maximum soil water content, the evaluation focuses on the spatial distribution of these two quantities as well as on their temporal variation. Despite some difficulties in exactly matching observed localized inundated events, we obtain a rather good agreement in the distribution of these two quantities at a global scale. Floodplains are not accounted for in the model, and this is a major limitation. The difficulty of reproducing the year-to-year variability of the observed inundated area (for instance, the decreasing trend by the end of 90s is also underlined. Classical indirect evaluation based on comparison between simulated and observed river flow is also performed and underlines difficulties to simulate river flow after coupling with TOPMODEL. The relationship between inundation and river flow at the basin scale in the model is analyzed, using both methods (evaluation against remote sensing data and river flow. Finally, we discuss the potential of
2015-07-06
Grimmond, 2015: Proc. 9th International Conference on Urban Climate , Paris, France. Anderson W, Li Q, Bou-Zeid E, 2014: Proc. of American...represen- tative information is known about the macroscale attributes of these coher- ent motions, we have developed a sim- ple, semi -empirical model to...dust from arid landscapes on the Llano Estacado in west Texas and eastern New Mexico. • Under Review: National Science Foundation, Fluid Dynamics Program
Chacón Rebollo, Tomás
2015-03-01
This paper introduces a variational multi-scale method where the sub-grid scales are computed by spectral approximations. It is based upon an extension of the spectral theorem to non necessarily self-adjoint elliptic operators that have an associated base of eigenfunctions which are orthonormal in weighted L2 spaces. This allows to element-wise calculate the sub-grid scales by means of the associated spectral expansion. We propose a feasible VMS-spectral method by truncation of this spectral expansion to a finite number of modes. We apply this general framework to the convection-diffusion equation, by analytically computing the family of eigenfunctions. We perform a convergence and error analysis. We also present some numerical tests that show the stability of the method for an odd number of spectral modes, and an improvement of accuracy in the large resolved scales, due to the adding of the sub-grid spectral scales.
Directory of Open Access Journals (Sweden)
F. Yu
2011-02-01
Full Text Available The widely used two-product secondary organic aerosol (SOA formation model has been extended in this study to consider the volatility changes of secondary organic gases (SOG arising from the aging process as well as the kinetic condensation of low volatile SOG (LV-SOG. In addition to semi-volatile SOG (SV-SOG with saturation vapor pressure at 290 K (C^{*}_{290} in the range of ~3 ppt–3 ppb and medium-volatile SOG (MV-SOG with C^{*}_{290} in the range of ~0.3–300 ppb, we add a third component representing LV-SOG with C^{*}_{290} below ~3 ppt and design a scheme to transfer MV-SOG to SV-SOG and SV-SOG to LV-SOG associated with oxidation aging. This extended SOA formation model has been implemented in a global aerosol model (GEOS-Chem and the co-condensation of H_{2}SO_{4} and LV-SOG on pre-existing particles is explicitly simulated. We show that, over many parts of the continents, LV-SOG concentrations are generally a factor of ~2–20 higher than those of H_{2}SO_{4} and the kinetic condensation of LV-SOG significantly enhances particle growth rates. Comparisons of the simulated and observed evolution of particle size distributions at a boreal forest site (Hyytiälä, Finland clearly show that LV-SOG condensation is critical in order to bring the simulations closer to the observations. With the new SOA formation scheme, annual mean SOA mass increases by a factor of 2–10 in many parts of the boundary layer and reaches above 0.5 μg m^{−3} in most parts of the main continents, improving the agreement with aerosol mass spectrometer (AMS SOA measurements. While the new scheme generally decreases the concentration of condensation nuclei larger than 10 nm by 3–30% in the lower boundary layer as a result of enhanced surface area and reduced nucleation rates, it substantially increases the concentration of cloud condensation nuclei at a
Nam, Duck-Hyun; Kang, Ki-Hoon
2013-01-01
By evaluating microbial kinetic parameters of a pilot sludge blanket reactor (SBR) plant operated with an anaerobic sludge holding tank (SHT), it was found that the sludge production was reduced by 63.5%. According to the theory of uncoupling metabolism, the microorganisms were induced to the initial stage of the endogenous phase in SHT, which resulted in the reduction of yield coefficient. For the determination of optimal retention time in SHT without causing a significant decay of microorganisms, ammonia concentration was monitored with time at specific temperature and mixed liquor suspended solids concentrations. In a long-term (>1 yr) operation of the pilot plant, no deterioration of the effluent water quality was observed. Considering phosphorus removal, an extended sludge retention time of 60-70 days (due to the reduced yield coefficient) did not significantly affect the efficiency relative to typical biological nutrient removal (BNR) processes. According to the findings of this study, anaerobic SHT can be applied for BNR processes with reduced production of sludge, and this will help to minimize environmental and economic problems pertaining to the final disposal of sludge.
Stoliker, Deborah L.; Liu, Chongxuan; Kent, Douglas B.; Zachara, John M.
2013-01-01
Rates of U(VI) release from individual dry-sieved size fractions of a field-aggregated, field-contaminated composite sediment from the seasonally saturated lower vadose zone of the Hanford 300-Area were examined in flow-through reactors to maintain quasi-constant chemical conditions. The principal source of variability in equilibrium U(VI) adsorption properties of the various size fractions was the impact of variable chemistry on adsorption. This source of variability was represented using surface complexation models (SCMs) with different stoichiometric coefficients with respect to hydrogen ion and carbonate concentrations for the different size fractions. A reactive transport model incorporating equilibrium expressions for cation exchange and calcite dissolution, along with rate expressions for aerobic respiration and silica dissolution, described the temporal evolution of solute concentrations observed during the flow-through reactor experiments. Kinetic U(VI) desorption was well described using a multirate SCM with an assumed lognormal distribution for the mass-transfer rate coefficients. The estimated mean and standard deviation of the rate coefficients were the same for all distribution of mass-transfer rate coefficients, possibly caused by the abundance of microporous basaltic rock fragments.
Kinetics and mechanism of 17β-estradiol chlorination in a pilot-scale water distribution systems.
Li, Cong; Dong, Feilong; Crittenden, John C; Luo, Feng; Chen, Xinbo; Zhao, Taotao
2017-07-01
The kinetics and mechanisms of 17β-estradiol (E2) chlorination in water distribution systems (WDS) were studied. We examined the impacts of different factors, including pH, temperature, humic acid concentration and type, and flow velocity. The experimental results showed that the rate constants in beaker tests and WDS were described by a pseudo-first-order model. pH had the greatest impact on E2 chlorination in the beaker tests. However, temperature had the greatest impact on E2 chlorination in WDS. Mechanistic analysis of E2 chlorination showed that chlorine attacked E2 in three stages: 1) halogenation of the aromatic ring, 2) cleavage of the benzene moiety and chlorine or bromine substitution formation, and 3) formation of trihalomethanes (THMs) and halogenated acetic acids (HAAs) from phenolic intermediates through benzene ring opening with chlorine and/or bromine substitution of hydrogen on the carbon atoms. In the third stage, the concentrations of THMs and HAAs increased rapidly. Copyright © 2017 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Abdolali, Atefeh [Centre for Technology in Water and Wastewater, School of Civil and Environmental Engineering, University of Technology Sydney, Broadway, NSW 2007 (Australia); Ngo, Huu Hao, E-mail: h.ngo@uts.edu.au [Centre for Technology in Water and Wastewater, School of Civil and Environmental Engineering, University of Technology Sydney, Broadway, NSW 2007 (Australia); Guo, Wenshan [Centre for Technology in Water and Wastewater, School of Civil and Environmental Engineering, University of Technology Sydney, Broadway, NSW 2007 (Australia); Lu, Shaoyong [Chinese Research Academy of Environmental Science, Beijing 100012 (China); Chen, Shiao-Shing; Nguyen, Nguyen Cong [Institute of Environmental Engineering and Management, National Taipei University of Technology, No. 1, Sec. 3, Chung-Hsiao E. Rd, Taipei 106, Taiwan (China); Zhang, Xinbo [Department of Environmental and Municipal Engineering, Tianjin Key Laboratory of Aquatic Science and Technology, Tianjin Chengjian University, Jinjing Road 26, Tianjin 300384 (China); Wang, Jie; Wu, Yun [School of Environmental and Chemical Engineering, Tianjin Polytechnic University, Tianjin 300387 (China)
2016-01-15
A breakthrough biosorbent namely multi-metal binding biosorbent (MMBB) made from a combination of tea wastes, maple leaves and mandarin peels, was prepared to evaluate their biosorptive potential for removal of Cd(II), Cu(II), Pb(II) and Zn(II) from multi-metal aqueous solutions. FTIR and SEM were conducted, before and after biosorption, to explore the intensity and position of the available functional groups and changes in adsorbent surface morphology. Carboxylic, hydroxyl and amine groups were found to be the principal functional groups for the sorption of metals. MMBB exhibited best performance at pH 5.5 with maximum sorption capacities of 31.73, 41.06, 76.25 and 26.63 mg/g for Cd(II), Cu(II), Pb(II) and Zn(II), respectively. Pseudo-first and pseudo-second-order models represented the kinetic experimental data in different initial metal concentrations very well. Among two-parameter adsorption isotherm models, the Langmuir equation gave a better fit of the equilibrium data. For Cu(II) and Zn(II), the Khan isotherm describes better biosorption conditions while for Cd(II) and Pb(II), the Sips model was found to provide the best correlation of the biosorption equilibrium data. The calculated thermodynamic parameters indicated feasible, spontaneous and exothermic biosorption process. Overall, this novel MMBB can effectively be utilized as an adsorbent to remove heavy metal ions from aqueous solutions. - Highlights: • A novel multi-metal binding biosorbent (MMBB) was studied. • The biosorption of Cd{sup 2+}, Cu{sup 2+}, Pb{sup 2+} and Zn{sup 2+} on MMBB was evaluated. • Hydroxyl, carbonyl and amine groups are involved in metal binding of MMBB. • Equilibrium data were presented and the best fitting models were identified. • The obtained results recommend this MMBB as potentially low-cost biosorbent.
Kuhn, Alexander
2013-12-05
Lagrangian coherent structures (LCSs) have become a widespread and powerful method to describe dynamic motion patterns in time-dependent flow fields. The standard way to extract LCS is to compute height ridges in the finite-time Lyapunov exponent field. In this work, we present an alternative method to approximate Lagrangian features for 2D unsteady flow fields that achieve subgrid accuracy without additional particle sampling. We obtain this by a geometric reconstruction of the flow map using additional material constraints for the available samples. In comparison to the standard method, this allows for a more accurate global approximation of LCS on sparse grids and for long integration intervals. The proposed algorithm works directly on a set of given particle trajectories and without additional flow map derivatives. We demonstrate its application for a set of computational fluid dynamic examples, as well as trajectories acquired by Lagrangian methods, and discuss its benefits and limitations. © 2013 The Authors Computer Graphics Forum © 2013 The Eurographics Association and John Wiley & Sons Ltd.
Directory of Open Access Journals (Sweden)
Seif Mohaddecy, R.
2014-05-01
Full Text Available Due to the demand for high octane gasoline as a transportation fuel, the catalytic naphtha reformer has become one of the most important processes in petroleum refineries. In this research, the steady-state modelling of a catalytic fixed-bed naphtha reforming process to predict the momentous output variables was studied. These variables were octane number, yield, hydrogen purity, and temperature of all reforming reactors. To do such a task, an industrial scale semi-regenerative catalytic naphtha reforming unit was studied and modelled. In addition, to evaluate the developed model, the predicted variables i.e. outlet temperatures of reactors, research octane number, yield of gasoline and hydrogen purity were compared against actual data. The results showed that there is a close mapping between the actual and predicted variables, and the mean relative absolute deviation of the mentioned process variables were 0.38 %, 0.52 %, 0.54 %, 0.32 %, 4.8 % and 3.2 %, respectively.
Blackman, Karin; Perret, Laurent; Calmet, Isabelle; Rivet, Cédric
2017-08-01
In the present work, a boundary layer developing over a rough-wall consisting of staggered cubes with a plan area packing density λp = 25% is studied within the wind tunnel using Particle Image Velocimetry (PIV) to investigate the Turbulent Kinetic Energy (TKE) budget. To access the full TKE budget, an estimation of the dissipation (ɛ) using both the transport equation of the resolved-scale kinetic energy and Large-Eddy (LE) PIV models based on the use of a subgrid-scale model following the methodology used in large-eddy simulations is employed. A low-pass filter, larger than the Taylor microscale, is applied to the data prior to the computation of the velocity gradients ensuring a clear cutoff in the inertial range where the models are valid. The presence of the cube roughness elements has a significant influence on the TKE budget due to the region of strong shear that develops over the cubes. The shear layer is shown to produce and dissipate energy, as well as transport energy through advection, turbulent transport, and pressure transport. The recirculation region that forms through the interaction of the shear layer and the canopy layer, which is the region below the height of the cube roughness, creates rapid longitudinal evolution of the mean flow thereby inducing weak production. Finally, through stochastic estimation of the conditional average, it is shown that localized regions of backscatter (energy transfer from unresolved to resolved scales) and forward scatter (energy transfer from resolved to unresolved scales) occur as a result of coherent vortical structures.
Energy Technology Data Exchange (ETDEWEB)
Buschman, Francis X., E-mail: Francis.Buschman@unnpp.gov; Aumiller, David L.
2017-02-15
Highlights: • Direct contact condensation data on liquid jets up to 1.7 MPa in pure steam and in the presence of noncondensable gas. • Identified a pressure effect on the impact of noncondensables to suppress condensation heat transfer not captured in existing data or correlations. • Pure steam data is used to develop a new correlation for condensation heat transfer on subcooled liquid jets. • Noncondensable data used to develop a modification to the renewal time estimate used in the Young and Bajorek correlation for condensation suppression in the presence of noncondensables. • A jet injection boundary condition, using a sub-grid jet condensation model, is developed for COBRA-IE which provides a more detailed estimate of the condensation rate on the liquid jet and allows the use of jet specific closure relationships. - Abstract: Condensation on liquid jets is an important phenomenon for many different facets of nuclear power plant transients and analyses such as containment spray cooling. An experimental facility constructed at the Pennsylvania State University, the High Pressure Liquid Jet Condensation Heat Transfer facility (HPLJCHT), has been used to perform steady-state condensation heat transfer experiments in which the temperature of the liquid jet is measured at different axial locations allowing the condensation rate to be determined over the jet length. Test data have been obtained in a pure steam environment and with varying concentrations of noncondensable gas. This data extends the available jet condensation data from near atmospheric pressure up to a pressure of 1.7 MPa. An empirical correlation for the liquid side condensation heat transfer coefficient has been developed based on the data obtained in pure steam. The data obtained with noncondensable gas were used to develop a correlation for the renewal time as used in the condensation suppression model developed by Young and Bajorek. This paper describes a new sub-grid liquid jet
DEFF Research Database (Denmark)
van Leeuwen, Theo; Djonov, Emilia
2014-01-01
After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images....
Stochastic representation of the Reynolds transport theorem: revisiting large-scale modeling
Harouna, S Kadri
2016-01-01
We explore the potential of a formulation of the Navier-Stokes equations incorporating a random description of the small-scale velocity component. This model, established from a version of the Reynolds transport theorem adapted to a stochastic representation of the flow, gives rise to a large-scale description of the flow dynamics in which emerges an anisotropic subgrid tensor, reminiscent to the Reynolds stress tensor, together with a drift correction due to an inhomogeneous turbulence. The corresponding subgrid model, which depends on the small scales velocity variance, generalizes the Boussinesq eddy viscosity assumption. However, it is not anymore obtained from an analogy with molecular dissipation but ensues rigorously from the random modeling of the flow. This principle allows us to propose several subgrid models defined directly on the resolved flow component. We assess and compare numerically those models on a standard Green-Taylor vortex flow at Reynolds 1600. The numerical simulations, carried out w...
Sub-grid combustion modeling for compressible two-phase reacting flows
Sankaran, Vaidyanathan
2003-06-01
A generic formulation for modeling the turbulent combustion in compressible, high Reynolds number, two-phase; reacting flows has been developed and validated. A sub-grid mixing/combustion model called Linear Eddy Mixing (LEM) model has been extended to compressible flows and used inside the framework of Large Eddy Simulation (LES) in this LES-LEM approach. The LES-LEM approach is based on the proposition that the basic mechanistic distinction between the convective and the molecular effects should be preserved for accurate prediction of complex flow-fields such as those encountered in many combustion systems. Liquid droplets (represented by computational parcels) are tracked using the Lagrangian approach wherein the Newton's equation of motion for the discrete particles are integrated explicitly in the Eulerian gas field. The gas phase LES velocity fields are used to estimate the instantaneous gas velocity at the droplet location. Drag effects due to the droplets on the gas phase and the heat transfer between the gas and the liquid phase are explicitly included. Thus, full coupling is achieved between the two phases in the simulation. Validation of the compressible LES-LEM approach is conducted by simulating the flow-field in an operational General Electric Aircraft Engines combustor (LM6000). The results predicted using the proposed approach compares well with the experiments and a conventional (G-equation) thin-flame model. Particle tracking algorithms used in the present study are validated by simulating droplet laden temporal mixing layers. Quantitative and qualitative comparison with the results of spectral DNS exhibits good agreement. Simulations using the current LES-LEM for freely propagating partially premixed flame in a droplet-laden isotropic turbulent field correctly captures the flame structure in the partially premixed flames. Due to the strong spatial variation of equivalence ratio a broad flame similar to a premixed flame is realized. The current
Directory of Open Access Journals (Sweden)
Abdolmajid Gholizadeh
2015-09-01
Full Text Available Background: This study assessed the removal of organic material and nutrients from full-scale subsurface flow (SSF constructed wetlands (CWs followed by anaerobic stabilization ponds under environmental conditions. Methods: The effluents were distributed evenly in 12 reed beds. Samples were taken twice monthly for a total of 6 months from several points in the wetland. Biochemical oxygen demand (BOD, chemical oxygen demand (COD, total suspended solids (TSS, and nutrient removal from the system and the longitudinal effect of the reed beds for removal of pollutions were determined. A full-scale model of flow, BOD, and nutrients in SSF in the CWs is presented. Results: The flow rate and concentrations of parameters indicated that removal of organic matter and nutrients in the cold months decreased rather than in the hot months, as expected. The removal efficiency for BOD, COD, and TSS and the strongest biological interactions showed no uniform trends. The beds showed the highest removal rates in the first few meters of bed. The hybrid Monod-Plug flow regime and the Stover-Kincannon models showed the best fit for the kinetics of the processes. Umax in the Stover-Kincannon model was 3.64 mg/l.d for nitrogen and 0.24 mg/l.d for phosphorus. These values are very low, which indicates lower consumption and inefficiency of the system for removing nitrogen and phosphorus. Conclusion: It can be concluded that the SSF in CWs are able to treat average wastewater as effectively as common mechanical systems at lower cost.
Variational Multi-Scale method with spectral approximation of the sub-scales.
Dia, Ben Mansour
2015-01-07
A variational multi-scale method where the sub-grid scales are computed by spectral approximations is presented. It is based upon an extension of the spectral theorem to non necessarily self-adjoint elliptic operators that have an associated base of eigenfunctions which are orthonormal in weighted L2 spaces. We propose a feasible VMS-spectral method by truncation of this spectral expansion to a nite number of modes.
Sensitivity of the scale partition for variational multiscale large-eddy simulation of channel flow
Holmen, J.; Hughes, T.J.R.; Oberai, A.A.; Wells, G.N.
2004-01-01
The variational multiscale method has been shown to perform well for large-eddy simulation (LES) of turbulent flows. The method relies upon a partition of the resolved velocity field into large- and small-scale components. The subgrid model then acts only on the small scales of motion, unlike
Large Eddy Simulation of Turbulent Combustion with Chemical Kinetics
Energy Technology Data Exchange (ETDEWEB)
Panjwani, Balram
2011-07-01
The present doctoral thesis studies and develops methodologies for turbulent combustion with the Large Eddy Simulation (LES). Three main objectives for present doctoral thesis were. First, development of LES methodology in curvilinear coordinates. LES formulation in curvilinear coordinates can be achieved in two ways, (1) conventional approach, where filtering is performed prior to the transformation, and (2) alternate approach, where filtering is performed after the transformation. In present work the conventional approach was preferred than the alternate approach. Furthermore, filtering in physical space introduces a commutation error between filtering and differentiation due to non uniform meshes. The commutation filter, which can commute up to any order of accuracy were discussed in generalized coordinates. The LES module in generalized coordinate was implemented in the in-house RANS code. The methodology was validated by performing the LES of pipe, 3D lid driven cavity, Backward facing step, axisymmetric dump combustor with and without swirl. Furthermore, the influence of numerical scheme, discretization, subgrid model, grid resolution were explored for LES.The second objective of the present doctoral research was development of the Eddy Dissipation Concept for turbulent combustion (EDC) for LES. EDC assumes that combustion take place in the fine structure and they are located in the isolated regions. In RANS, the fine structure regions are estimated based on the full cascading in the each numerical cell, however this was not applicable for the LES, where either partial cascading or no cascading take place in the each numerical cell. In present work fine structure regions were formulated considering the partial cascading. Furthermore, in LES the turbulent kinetic energy and dissipation are not computed explicitly, therefore the fine structure length and velocity scales, based on the eddy viscosity were proposed. The LES-EDC was validated by performing the LES
Indian Academy of Sciences (India)
Abstract. This paper presents the detailed turbulent kinetic energy budget and higher order statistics of flow behind a surface-mounted rib with and without superimposed acoustic excitation. Pattern recognition technique is used to determine the large-scale structure magnitude. It is observed that most of the turbulence ...
Large Eddy Simulation of an SD7003 Airfoil: Effects of Reynolds number and Subgrid-scale modeling
DEFF Research Database (Denmark)
Sarlak Chivaee, Hamid
2017-01-01
This paper presents results of a series of numerical simulations in order to study aerodynamic characteristics of the low Reynolds number Selig-Donovan airfoil, SD7003. Large Eddy Simulation (LES) technique is used for all computations at chord-based Reynolds numbers 10,000, 24,000 and 60...
Kinetic distance and kinetic maps from molecular dynamics simulation
Noe, Frank
2015-01-01
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly-interconverting states. Here we build upon diffusion map theory and define a kinetic distance for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine...
DEFF Research Database (Denmark)
2009-01-01
A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises.......A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises....
Directory of Open Access Journals (Sweden)
B. H. Fiedler
2014-01-01
Full Text Available A subgrid parameterization is offered for representing wind turbines in weather prediction models. The parameterization models the drag and mixing the turbines cause in the atmosphere, as well as the electrical power production the wind causes in the wind turbines. The documentation of the parameterization is complete; it does not require knowledge of proprietary data of wind turbine characteristics. The parameterization is applied to a study of wind resource limits in a hypothetical giant wind farm. The simulated production density was found not to exceed 1 W m−2, peaking at a deployed capacity density of 5 W m−2 and decreasing slightly as capacity density increased to 20 W m−2.
Energy Technology Data Exchange (ETDEWEB)
Rai, Raj K. [Pacific Northwest National Laboratory, Richland, Washington; Berg, Larry K. [Pacific Northwest National Laboratory, Richland, Washington; Pekour, Mikhail [Pacific Northwest National Laboratory, Richland, Washington; Shaw, William J. [Pacific Northwest National Laboratory, Richland, Washington; Kosovic, Branko [National Center for Atmospheric Research, Boulder, Colorado; Mirocha, Jeffrey D. [Lawrence Livermore National Laboratory, Livermore, California; Ennis, Brandon L. [Sandia National Laboratories, Albuquerque, New Mexico
2017-12-01
The assumption of sub-grid scale (SGS) horizontal homogeneity within a model grid cell, which forms the basis of SGS turbulence closures used by mesoscale models, becomes increasingly tenuous as grid spacing is reduced to a few kilometers or less, such as in many emerging high-resolution applications. Herein, we use the turbulence kinetic energy (TKE) budget equation to study the spatio-temporal variability in two types of terrain—complex (Columbia Basin Wind Energy Study [CBWES] site, north-eastern Oregon) and flat (ScaledWind Farm Technologies [SWiFT] site, west Texas) using the Weather Research and Forecasting (WRF) model. In each case six-nested domains (three domains each for mesoscale and large-eddy simulation [LES]) are used to downscale the horizontal grid spacing from 10 km to 10 m using the WRF model framework. The model output was used to calculate the values of the TKE budget terms in vertical and horizontal planes as well as the averages of grid cells contained in the four quadrants (a quarter area) of the LES domain. The budget terms calculated along the planes and the mean profile of budget terms show larger spatial variability at CBWES site than at the SWiFT site. The contribution of the horizontal derivative of the shear production term to the total production shear was found to be 45% and 15% of the total shear, at the CBWES and SWiFT sites, respectively, indicating that the horizontal derivatives applied in the budget equation should not be ignored in mesoscale model parameterizations, especially for cases with complex terrain with <10 km scale.
Directory of Open Access Journals (Sweden)
Joel Arnault
2012-02-01
Full Text Available Gravity waves generated by the Vestfjella Mountains (in western Droning Maud Land, Antarctica, southwest of the Finnish/Swedish Aboa/Wasa station have been observed with the Moveable atmospheric radar for Antarctica (MARA during the SWEDish Antarctic Research Programme (SWEDARP in December 2007/January 2008. These radar observations are compared with a 2-month Weather Research Forecast (WRF model experiment operated at 2 km horizontal resolution. A control simulation without orography is also operated in order to separate unambiguously the contribution of the mountain waves on the simulated atmospheric flow. This contribution is then quantified with a kinetic energy budget analysis computed in the two simulations. The results of this study confirm that mountain waves reaching lower-stratospheric heights break through convective overturning and generate inertia gravity waves with a smaller vertical wavelength, in association with a brief depletion of kinetic energy through frictional dissipation and negative vertical advection. The kinetic energy budget also shows that gravity waves have a strong influence on the other terms of the budget, i.e. horizontal advection and horizontal work of pressure forces, so evaluating the influence of gravity waves on the mean-flow with the vertical advection term alone is not sufficient, at least in this case. We finally obtain that gravity waves generated by the Vestfjella Mountains reaching lower stratospheric heights generally deplete (create kinetic energy in the lower troposphere (upper troposphere–lower stratosphere, in contradiction with the usual decelerating effect attributed to gravity waves on the zonal circulation in the upper troposphere–lower stratosphere.
Simulation of subgrid orographic precipitation with an embedded 2-D cloud-resolving model
Jung, Joon-Hee; Arakawa, Akio
2016-03-01
By explicitly resolving cloud-scale processes with embedded two-dimensional (2-D) cloud-resolving models (CRMs), superparameterized global atmospheric models have successfully simulated various atmospheric events over a wide range of time scales. Up to now, however, such models have not included the effects of topography on the CRM grid scale. We have used both 3-D and 2-D CRMs to simulate the effects of topography with prescribed "large-scale" winds. The 3-D CRM is used as a benchmark. The results show that the mean precipitation can be simulated reasonably well by using a 2-D representation of topography as long as the statistics of the topography such as the mean and standard deviation are closely represented. It is also shown that the use of a set of two perpendicular 2-D grids can significantly reduce the error due to a 2-D representation of topography.
On the use of kinetic energy preserving DG-schemes for large eddy simulation
Flad, David; Gassner, Gregor
2017-12-01
Recently, element based high order methods such as Discontinuous Galerkin (DG) methods and the closely related flux reconstruction (FR) schemes have become popular for compressible large eddy simulation (LES). Element based high order methods with Riemann solver based interface numerical flux functions offer an interesting dispersion dissipation behavior for multi-scale problems: dispersion errors are very low for a broad range of scales, while dissipation errors are very low for well resolved scales and are very high for scales close to the Nyquist cutoff. In some sense, the inherent numerical dissipation caused by the interface Riemann solver acts as a filter of high frequency solution components. This observation motivates the trend that element based high order methods with Riemann solvers are used without an explicit LES model added. Only the high frequency type inherent dissipation caused by the Riemann solver at the element interfaces is used to account for the missing sub-grid scale dissipation. Due to under-resolution of vortical dominated structures typical for LES type setups, element based high order methods suffer from stability issues caused by aliasing errors of the non-linear flux terms. A very common strategy to fight these aliasing issues (and instabilities) is so-called polynomial de-aliasing, where interpolation is exchanged with projection based on an increased number of quadrature points. In this paper, we start with this common no-model or implicit LES (iLES) DG approach with polynomial de-aliasing and Riemann solver dissipation and review its capabilities and limitations. We find that the strategy gives excellent results, but only when the resolution is such, that about 40% of the dissipation is resolved. For more realistic, coarser resolutions used in classical LES e.g. of industrial applications, the iLES DG strategy becomes quite inaccurate. We show that there is no obvious fix to this strategy, as adding for instance a sub-grid-scale
An investigation of the sub-grid variability of trace gases and aerosols for global climate modeling
Directory of Open Access Journals (Sweden)
Y. Qian
2010-07-01
Full Text Available One fundamental property and limitation of grid based models is their inability to identify spatial details smaller than the grid cell size. While decades of work have gone into developing sub-grid treatments for clouds and land surface processes in climate models, the quantitative understanding of sub-grid processes and variability for aerosols and their precursors is much poorer. In this study, WRF-Chem is used to simulate the trace gases and aerosols over central Mexico during the 2006 MILAGRO field campaign, with multiple spatial resolutions and emission/terrain scenarios. Our analysis focuses on quantifying the sub-grid variability (SGV of trace gases and aerosols within a typical global climate model grid cell, i.e. 75×75 km^{2}.
Our results suggest that a simulation with 3-km horizontal grid spacing adequately reproduces the overall transport and mixing of trace gases and aerosols downwind of Mexico City, while 75-km horizontal grid spacing is insufficient to represent local emission and terrain-induced flows along the mountain ridge, subsequently affecting the transport and mixing of plumes from nearby sources. Therefore, the coarse model grid cell average may not correctly represent aerosol properties measured over polluted areas. Probability density functions (PDFs for trace gases and aerosols show that secondary trace gases and aerosols, such as O_{3}, sulfate, ammonium, and nitrate, are more likely to have a relatively uniform probability distribution (i.e. smaller SGV over a narrow range of concentration values. Mostly inert and long-lived trace gases and aerosols, such as CO and BC, are more likely to have broad and skewed distributions (i.e. larger SGV over polluted regions. Over remote areas, all trace gases and aerosols are more uniformly distributed compared to polluted areas. Both CO and O_{3} SGV vertical profiles are nearly constant within the PBL during daytime, indicating that trace gases
Renormalization-group theory for the eddy viscosity in subgrid modeling
Zhou, YE; Vahala, George; Hossain, Murshed
1988-01-01
Renormalization-group theory is applied to incompressible three-dimensional Navier-Stokes turbulence so as to eliminate unresolvable small scales. The renormalized Navier-Stokes equation now includes a triple nonlinearity with the eddy viscosity exhibiting a mild cusp behavior, in qualitative agreement with the test-field model results of Kraichnan. For the cusp behavior to arise, not only is the triple nonlinearity necessary but the effects of pressure must be incorporated in the triple term. The renormalized eddy viscosity will not exhibit a cusp behavior if it is assumed that a spectral gap exists between the large and small scales.
National Research Council Canada - National Science Library
Tang, Jin-Yun; Riley, William J
2017-01-01
.... However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities...
Sensitivity of the scale partition for variational multiscale large-eddy simulation of channel flow
Holmen, J; Hughes, T.J.R; Oberai, A.A.; Wells, G. N.
2004-01-01
The variational multiscale method has been shown to perform well for large-eddy simulation (LES) of turbulent flows. The method relies upon a partition of the resolved velocity field into large- and small-scale components. The subgrid model then acts only on the small scales of motion, unlike conventional LES models which act on all scales of motion. For homogeneous isotropic turbulence and turbulent channel flows, the multiscale model can outperform conventional LES formulations. An issue in...
USING CMAQ FOR EXPOSURE MODELING AND CHARACTERIZING THE SUB-GRID VARIABILITY FOR EXPOSURE ESTIMATES
Atmospheric processes and the associated transport and dispersion of atmospheric pollutants are known to be highly variable in time and space. Current air quality models that characterize atmospheric chemistry effects, e.g. the Community Multi-scale Air Quality (CMAQ), provide vo...
A New Approach to Validate Subgrid Models in Complex High Reynolds Number Flows
1994-05-01
data are also shown. These figures show the characteristic decrease in correla- tion when the grid is coarsened with the scale similarity model showing...passmms sogbe .iului by a Pus* dll- apWaishmalm ass" immp to bpssm do af sepia abdas h bell pufai aftg a pmiuayomd NO P) emd a smA amedidg of do @*M
Directory of Open Access Journals (Sweden)
Fátima Resende Luiz Fia
2012-03-01
Full Text Available The objective of this study was to evaluate the performance of constructed wetland systems (SACs for treatment of swine wastewater (ARS under different organic loads (TCOA, and obtain kinetic parameters for sizing of the SACs. The SACs consisted of two tanks measuring 0.40 x 0.10 x 0.15 m, constructed of glass and filled with a 0.13 m layer of pea gravel; these were installed within a BOD incubator to maintain a 20°C temperature. The SACs were not cultivated and were submitted to average TCOA concentrations of 246 (SAC1 and 328 kg ha-1 day-1 of BOD (SAC2 for 51 days. With regard to the removal of organic matter, in the form of TSS, BOD and COD, no statistical difference was verified (p > 0.05 between the SACs, being that the average removal efficiencies for the referred variables in SAC1 and SAC2 were 68 and 76%, 66 and 73%, and 55 and 58%, respectively. The models proposed by Brasil et al. (2007 and Kadlec and Wallace (2008 presented good fit and adequately described the kinetics of organic matter removal (BOD and COD from the evaluated systems, generally presenting R2 greater than 99%.
Energy Technology Data Exchange (ETDEWEB)
Ding, S. Y.
2012-05-01
Presentation on real-time imaging of plant cell wall structure at nanometer scale. Objectives are to develop tools to measure biomass at the nanometer scale; elucidate the molecular bases of biomass deconstruction; and identify factors that affect the conversion efficiency of biomass-to-biofuels.
Jäntschi, Lorentz
2003-01-01
Mathematics and computer programming have a major contribution to chemistry. Two directions can be identified: one that searches and tries (rich) to explain the structural binding and shape of the chemical compounds [1] with major applications in QSPR/QSAR studies [2], and applied sciences such as engineering of materials or agriculture [3]; the second direction is to models the kinetic processes that are involved in chemical reactions [4]. Many such models are available here. The present pap...
Directory of Open Access Journals (Sweden)
Lorentz JÄNTSCHI
2003-03-01
Full Text Available Mathematics and computer programming have a major contribution to chemistry. Two directions can be identified: one that searches and tries (rich to explain the structural binding and shape of the chemical compounds [1] with major applications in QSPR/QSAR studies [2], and applied sciences such as engineering of materials or agriculture [3]; the second direction is to models the kinetic processes that are involved in chemical reactions [4]. Many such models are available here. The present paper describes three variants of well the known kinetic models and presents the mathematical equations associated with them. The differential equations are numerically solved and fitted with MathCad program. [1] Diudea M., Gutman I., Jäntschi L., Molecular Topology, Nova Science, Huntington, New York, 332 p., 2001, 2002. [2] Diudea M. V., Ed., QSPR / QSAR Studies by Molecular Descriptors, Nova Science, Huntington, New York, 438 p., 2001. [3] Jäntschi L., Microbiology and Toxicology. Phytochemistry Studies (in Romanian, Amici, Cluj-Napoca, 184 p., 2003. [4] Jäntschi L., Unguresan M., Physical Chemistry. Molecular Kinetic and Dynamic (in Romanian, Mediamira, Cluj-Napoca, 159 p., 2001.
Kreuzer, Hans Jürgen
1986-01-01
This monograph deals with the kinetics of adsorption and desorption of molecules physisorbed on solid surfaces. Although frequent and detailed reference is made to experiment, it is mainly concerned with the theory of the subject. In this, we have attempted to present a unified picture based on the master equation approach. Physisorption kinetics is by no means a closed and mature subject; rather, in writing this monograph we intended to survey a field very much in flux, to assess its achievements so far, and to give a reasonable basis from which further developments can take off. For this reason we have included many papers in the bibliography that are not referred to in the text but are of relevance to physisorption. To keep this monograph to a reasonable size, and also to allow for some unity in the presentation of the material, we had to omit a number of topics related to physisorption kinetics. We have not covered to any extent the equilibrium properties of physisorbed layers such as structures, phase tr...
Energy Technology Data Exchange (ETDEWEB)
Larson, Vincent E.
2015-02-21
This is a final report for a SciDAC grant supported by BER. The project implemented a novel technique for coupling small-scale dynamics and microphysics into a community climate model. The technique uses subcolumns that are sampled in Monte Carlo fashion from a distribution of subgrid variability. The resulting global simulations show several improvements over the status quo.
Maher, G.D.; Hulshoff, S.J.
2014-01-01
The Variational Germano Identity [1, 2] is used to optimize the coefficients of residual-based subgrid-scale models that arise from the application of a Variational Multiscale Method [3, 4]. It is demonstrated that numerical iterative methods can be used to solve the Germano relations to obtain
Wey, Thomas
2017-01-01
With advances in computational power and availability of distributed computers, the use of even the most complex of turbulent chemical interaction models in combustors and coupled analysis of combustors and turbines is now possible and more and more affordable for realistic geometries. Recent more stringent emission standards have enticed the development of more fuel-efficient and low-emission combustion system for aircraft gas turbine applications. It is known that the NOx emissions tend to increase dramatically with increasing flame temperature. It is well known that the major difficulty, when modeling the turbulence-chemistry interaction, lies in the high non-linearity of the reaction rate expressed in terms of the temperature and species mass fractions. The transport filtered density function (FDF) model and the linear eddy model (LEM), which both use local instantaneous values of the temperature and mass fractions, have been shown to often provide more accurate results of turbulent combustion. In the present, the time-filtered Navier-Stokes (TFNS) approach capable of capturing unsteady flow structures important for turbulent mixing in the combustion chamber and two different subgrid models, LEM-like and EUPDF-like, capable of emulating the major processes occurring in the turbulence-chemistry interaction will be used to perform reacting flow simulations of a selected test case. The selected test case from the Volvo Validation Rig was documented by Sjunnesson.
Lovejoy, S.; Schertzer, D.; Hubert, P.; Mouchel, J. M.; Benjoudhi, H.; Tchigurinskaya, Y.; Gaume, E.; Vesseire, J.-M.
2003-04-01
Hydrological fields display an extreme variability over a wide range of space-time scales. This variability is beyond the scope of classical mathematical and modeling methods which are forced to combine homogeneity assumptions with scale truncations and subgrid parameterizations. These ad hoc procedures nevertheless lead to complex numerical codes: they are difficult to transfer from one basin to another one, or even to verify with data at a different scale. Tuning the model parameters is hazardous: “predictions” are often reduced to fitting existing observations and are in any case essentially limited to the narrow range of space-time scales over which the parameters have been estimated. In contrast, in recent scaling approaches heterogeneity and uncertainty at all scales are no longer obstacles. The variability is viewed as a consequence of a scale symmetry which must first be elucidated and then exploited: small scale homogeneity assumptions are replaced by small scale heterogeneity assumptions which are verified from data covering wide ranges of scale. PUB provides an unprecedented opportunity not only to test scaling concepts and techniques, but also to development them further. Indeed, PUB can be restated in the following manner: given a partial knowledge on the input (atmospheric states, dynamics and fluxes) and of the media (basin) over a given range of scales, what can we predict for the output (steamflow and water quality) and over which range of scales? We illustrate this state of the art with examples taken from various projects involving precipitation and stream flow collectively spanning the range of scales from centimeters to planetary scales in space, from seconds to tens of years in time.
Sadi, Toufik; Mehonic, Adnan; Montesi, Luca; Buckwell, Mark; Kenyon, Anthony; Asenov, Asen
2018-02-28
We employ an advanced three-dimensional (3D) electro-thermal simulator to explore the physics and potential of oxide-based resistive random-access memory (RRAM) cells. The physical simulation model has been developed recently, and couples a kinetic Monte Carlo study of electron and ionic transport to the self-heating phenomenon while accounting carefully for the physics of vacancy generation and recombination, and trapping mechanisms. The simulation framework successfully captures resistance switching, including the electroforming, set and reset processes, by modeling the dynamics of conductive filaments in the 3D space. This work focuses on the promising yet less studied RRAM structures based on silicon-rich silica (SiO x ) RRAMs. We explain the intrinsic nature of resistance switching of the SiO x layer, analyze the effect of self-heating on device performance, highlight the role of the initial vacancy distributions acting as precursors for switching, and also stress the importance of using 3D physics-based models to capture accurately the switching processes. The simulation work is backed by experimental studies. The simulator is useful for improving our understanding of the little-known physics of SiO x resistive memory devices, as well as other oxide-based RRAM systems (e.g. transition metal oxide RRAMs), offering design and optimization capabilities with regard to the reliability and variability of memory cells.
Kinetics of tetrataenite disordering
Energy Technology Data Exchange (ETDEWEB)
Dos Santos, E., E-mail: edisanfi@cbpf.br [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro (Brazil); Gattacceca, J.; Rochette, P. [Centre Européen de Recherche et d’Enseignement des Géosciences de l’Environnement, UM34, CNRS/Aix-Marseille University, Aix-en-Provence (France); Fillion, G. [Laboratoire National des Champs Magnétiques Intenses (LNCMI), CNRS, UJF, 38042 Grenoble (France); Scorzelli, R.B. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro (Brazil)
2015-02-01
Tetrataenite is a chemically ordered L1{sub 0}-type Fe{sub 50}Ni{sub 50} alloy detected for the first time in 1977 by {sup 57}Fe Mössbauer spectroscopy studies in iron meteorites. The thermal history of meteorites, in particular short thermal events like those associated to hypervelocity impacts, can be constrained by tracing the presence of tetrataenite or its disordering into taenite. The knowledge of the disordering kinetics of tetrataenite, that is associated with changes in its magnetic properties, is still very fragmentary so that the time–temperature history of these meteorites cannot be constrained in details. Furthermore, knowledge of disordering kinetics is important due to potential technological application of tetrataenite as a rare-earth free strong magnet. Thus, this work provides the first time–temperature data for disordering reaction of tetrataenite. We have shown that disordering is not an instantaneous process but is a kinetic limited reaction. It was shown that disordering may take place at any temperature above the order–disorder transition for L{sub 10} superstructure phase (∼320 °C) when the appropriate time-scale is considered. This result means that the apparent Curie point for tetrataenite is not an absolute property in the sense that any estimate of this parameter should be referred to a given time-scale. - Highlights: • The first time–temperature data for tetrataenite disordering reaction is provided. • Previous works does not give a complete picture of tetrataenite disordering. • Apparent Curie temperature of tetrataenite should be referred to a time-scale. • Tetrataenite can be used as a probe to detect thermal/shock events recorded in meteorites.
Energy Technology Data Exchange (ETDEWEB)
Nenes, Athanasios [Georgia Inst. of Technology, Atlanta, GA (United States)
2017-06-23
The goal of this proposed project is to assess the climatic importance and sensitivity of aerosol indirect effect (AIE) to cloud and aerosol processes and feedbacks, which include organic aerosol hygroscopicity, cloud condensation nuclei (CCN) activation kinetics, Giant CCN, cloud-scale entrainment, ice nucleation in mixed-phase and cirrus clouds, and treatment of subgrid variability of vertical velocity. A key objective was to link aerosol, cloud microphysics and dynamics feedbacks in CAM5 with a suite of internally consistent and integrated parameterizations that provide the appropriate degrees of freedom to capture the various aspects of the aerosol indirect effect. The proposal integrated new parameterization elements into the cloud microphysics, moist turbulence and aerosol modules used by the NCAR Community Atmospheric Model version 5 (CAM5). The CAM5 model was then used to systematically quantify the uncertainties of aerosol indirect effects through a series of sensitivity tests with present-day and preindustrial aerosol emissions. New parameterization elements were developed as a result of these efforts, and new diagnostic tools & methodologies were also developed to quantify the impacts of aerosols on clouds and climate within fully coupled models. Observations were used to constrain key uncertainties in the aerosol-cloud links. Advanced sensitivity tools were developed and implements to probe the drivers of cloud microphysical variability with unprecedented temporal and spatial scale. All these results have been published in top and high impact journals (or are in the final stages of publication). This proposal has also supported a number of outstanding graduate students.
Large scale finite element solvers for the large eddy simulation of incompressible turbulent flows
Colomés Gené, Oriol
2016-01-01
In this thesis we have developed a path towards large scale Finite Element simulations of turbulent incompressible flows. We have assessed the performance of residual-based variational multiscale (VMS) methods for the large eddy simulation (LES) of turbulent incompressible flows. We consider VMS models obtained by different subgrid scale approximations which include either static or dynamic subscales, linear or nonlinear multiscale splitting, and different choices of the subscale space. W...
Alibrandi, Giuseppe; Fabbrizzi, Luigi; Licchelli, Maurizio; Puglisi, Antonio
2015-01-12
This paper proposes a new type of molecular device that is able to act as an inverse proton sponge to slowly decrease the pH inside a reaction vessel. This makes the automatic monitoring of the concentration of pH-sensitive systems possible. The device is a composite formed of an alkyl chloride, which kinetically produces acidity, and a buffer that thermodynamically modulates the variation in pH value. Profiles of pH versus time (pH-t plots) have been generated under various experimental conditions by computer simulation, and the device has been tested by carrying out automatic spectrophotometric titrations, without using an autoburette. To underline the wide variety of possible applications, this new system has been used to realize and monitor HCl uptake by a di-copper(II) bistren complex in a single run, in a completely automatic experiment. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Rapid mixing kinetic techniques.
Martin, Stephen R; Schilstra, Maria J
2013-01-01
Almost all of the elementary steps in a biochemical reaction scheme are either unimolecular or bimolecular processes that frequently occur on sub-second, often sub-millisecond, time scales. The traditional approach in kinetic studies is to mix two or more reagents and monitor the changes in concentrations with time. Conventional spectrophotometers cannot generally be used to study reactions that are complete within less than about 20 s, as it takes that amount of time to manually mix the reagents and activate the instrument. Rapid mixing techniques, which generally achieve mixing in less than 2 ms, overcome this limitation. This chapter is concerned with the use of these techniques in the study of reactions which reach equilibrium; the application of these methods to the study of enzyme kinetics is described in several excellent texts (Cornish-Bowden, Fundamentals of enzyme kinetics. Portland Press, 1995; Gutfreund, Kinetics for the life sciences. Receptors, transmitters and catalysis. Cambridge University Press, 1995).There are various ways to monitor changes in concentration of reactants, intermediates and products after mixing, but the most common way is to use changes in optical signals (absorbance or fluorescence) which often accompany reactions. Although absorbance can sometimes be used, fluorescence is often preferred because of its greater sensitivity, particularly in monitoring conformational changes. Such methods are continuous with good time resolution but they seldom permit the direct determination of the concentrations of individual species. Alternatively, samples may be taken from the reaction volume, mixed with a chemical quenching agent to stop the reaction, and their contents assessed by techniques such as HPLC. These methods can directly determine the concentrations of different species, but are discontinuous and have a limited time resolution.
Evaluation of LES models for flow over bluff body from engineering ...
Indian Academy of Sciences (India)
R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22
Results are also discussed keeping in view limitations of LES methodology of modelling for practical problems and current developments. It is concluded that a one-equation model for subgrid kinetic energy is the best choice. Keywords. Subgrid scale stress models; engineering flows; flow over bluff body. 1. Introduction.
Meullemiestre, A; Petitcolas, E; Maache-Rezzoug, Z; Chemat, F; Rezzoug, S A
2016-01-01
Maritime pine sawdust, a by-product from industry of wood transformation, has been investigated as a potential source of polyphenols which were extracted by ultrasound-assisted maceration (UAM). UAM was optimized for enhancing extraction efficiency of polyphenols and reducing time-consuming. In a first time, a preliminary study was carried out to optimize the solid/liquid ratio (6g of dry material per mL) and the particle size (0.26 cm(2)) by conventional maceration (CVM). Under these conditions, the optimum conditions for polyphenols extraction by UAM, obtained by response surface methodology, were 0.67 W/cm(2) for the ultrasonic intensity (UI), 40°C for the processing temperature (T) and 43 min for the sonication time (t). UAM was compared with CVM, the results showed that the quantity of polyphenols was improved by 40% (342.4 and 233.5mg of catechin equivalent per 100g of dry basis, respectively for UAM and CVM). A multistage cross-current extraction procedure allowed evaluating the real impact of UAM on the solid-liquid extraction enhancement. The potential industrialization of this procedure was implemented through a transition from a lab sonicated reactor (3 L) to a large scale one with 30 L volume. Copyright © 2015 Elsevier B.V. All rights reserved.
Modeling of Reactor Kinetics and Dynamics
Energy Technology Data Exchange (ETDEWEB)
Matthew Johnson; Scott Lucas; Pavel Tsvetkov
2010-09-01
In order to model a full fuel cycle in a nuclear reactor, it is necessary to simulate the short time-scale kinetic behavior of the reactor as well as the long time-scale dynamics that occur with fuel burnup. The former is modeled using the point kinetics equations, while the latter is modeled by coupling fuel burnup equations with the kinetics equations. When the equations are solved simultaneously with a nonlinear equation solver, the end result is a code with the unique capability of modeling transients at any time during a fuel cycle.
Energy Technology Data Exchange (ETDEWEB)
Loffler, G.; Andahazy, D.; Wartha, C.; Winter, F.; Hofbauer, H. [Vienna University of Technology, Vienna (Austria). Inst. of Chemical Engineering Fuel Technology & Environmental Technology
2001-09-01
NOx (i.e., NO and NO{sub 2}) and N{sub 2}O are known as harmful pollutants. In fluidized bed combustion these are formed from the nitrogen in the fuel. To develop effective primary measures to reduce the emissions, more knowledge on the mechanism of formation and destruction ongoing in fluidized beds has to be obtained. In this work, a detailed chemistry model is combined with a two-phase model for a stationary fluidized bed to calculate the emissions of a single fuel particle in a laboratory-scale stationary fluidized bed. The single particle model consists of a simple model for the H{sub 2}O release during drying, a model for the volatiles composition, and a model for the nitrogen chemistry during char combustion. The detailed reaction mechanism consists of a homogeneous part, heterogeneously catalyzed reactions on the bed material, and radical recombination reactions on the solids' surface. The results confirm that devolatilization and char combustion are of nearly equal importance for NO and N{sub 2}O formation. During devolatilization, NO is formed from HCN and NH{sub 3}, while N{sub 2}O is formed almost exclusively from HCN. During char combustion, NO is mostly formed by heterogeneous oxidation of char nitrogen, while N{sub 2}O is formed from homogeneous oxidation of HCN. On the other hand, there is also a back coupling of NO on the homogeneous burnout of the carbon containing species, by sensitizing the oxidation of CH{sub 4}.
Directory of Open Access Journals (Sweden)
Jabraeil Taghinazhad
2017-03-01
Full Text Available Biogas production from anaerobic co-digestion of cow manure (CM and corn straw residue (CSR were experimentally investigated using a completely stirred tank reactor (CSTR under semi- continuously feeding circumstance at mesophilic (35°C±2 temperature. The pilot-scale digester with 180 L in volume was employed under experimental protocol to examine the effect of the change in organic loading rate on efficiency of biogas production and to report on its steady-state performance. An average organic loading rates of 2 and 3 kg VS. (m-3.d-1 and a hydraulic retention time (HRT of 25 days was examined with respect to two different CM to CSR mixing ratios of 100:0 , 75:25 and 50:50, respectively. The results showed both organic loading rates at co-digestion of CM+ CSR gave better methane yields than single digestion of cow manure. The biogas production efficiency was obtained 0.242, 0.204, 0.311 0.296, 259.5 and 235 m3.(kg VS input-1 for 2 and 3 kg VS.(m-3.d-1 at CM to CSR mixing ratios of100:0 , 75:25 and 50:50, respectively. The reactor showed stable performance with VS reduction between 55-74% during different runs. With increment of loading rate, the VS degradation and biogas yield decreased. Modified Gompertz and logistic plot equation was employed to model the methane production at different organic loading rates and substrate concentrations. The equations gave a good approximation of the maximum methane production (rm and the methane yield potential (P with correlation coefficient (R2 over 0.99. Keywords: Biogas; cow manure; corn straw; Kinetic; semi-continuously Article History: Received Oct 25th 2016; Received in revised form Dec 19th 2016; Accepted 2nd January 2017; Available online How to Cite This Article: Taghinazhad. J., Abdi, R. and Adl, M. (2017. Kinetic and Enhancement of Biogas Production for the purpose of renewable fuel generation by Co-digestion of Cow Manure and Corn Straw in a Pilot Scale CSTR System. Int Journal of Renewable
Kinetic theory and transport phenomena
Soto, Rodrigo
2016-01-01
This textbook presents kinetic theory, which is a systematic approach to describing nonequilibrium systems. The text is balanced between the fundamental concepts of kinetic theory (irreversibility, transport processes, separation of time scales, conservations, coarse graining, distribution functions, etc.) and the results and predictions of the theory, where the relevant properties of different systems are computed. The book is organised in thematic chapters where different paradigmatic systems are studied. The specific features of these systems are described, building and analysing the appropriate kinetic equations. Specifically, the book considers the classical transport of charges, the dynamics of classical gases, Brownian motion, plasmas, and self-gravitating systems, quantum gases, the electronic transport in solids and, finally, semiconductors. Besides these systems that are studied in detail, concepts are applied to some modern examples including the quark–gluon plasma, the motion of bacterial suspen...
Energy Technology Data Exchange (ETDEWEB)
Stachowiak, Matthew R; O' Shaughnessy, Ben [Department of Chemical Engineering, Columbia University, New York, NY 10027 (United States)], E-mail: bo8@columbia.edu
2008-02-15
Stress fibers are contractile cytoskeletal structures, tensile actomyosin bundles which allow sensing and production of force, provide cells with adjustable rigidity and participate in various processes such as wound healing. The stress fiber is possibly the best characterized and most accessible multiprotein cellular contractile machine. Here we develop a quantitative model of the structure and relaxation kinetics of stress fibers. The principal experimentally known features are incorporated. The fiber has a periodic sarcomeric structure similar to muscle fibers with myosin motor proteins exerting contractile force by pulling on actin filaments. In addition the fiber contains the giant spring-like protein titin. Actin is continuously renewed by exchange with the cytosol leading to a turnover time of several minutes. In order that steady state be possible, turnover must be regulated. Our model invokes simple turnover and regulation mechanisms: actin association and dissociation occur at filament ends, while actin filament overlap above a certain threshold in the myosin-containing regions augments depolymerization rates. We use the model to study stress fiber relaxation kinetics after stimulation, as observed in a recent experimental study where some fiber regions were contractile and others expansive. We find that two distinct episodes ensue after stimulation: the turnover-overlap system relaxes rapidly in seconds, followed by the slow relaxation of sarcomere lengths in minutes. For parameter values as they have been characterized experimentally, we find the long time relaxation of sarcomere length is set by the rate at which actin filaments can grow or shrink in response to the forces exerted by the elastic and contractile elements. Consequently, the stress fiber relaxation time scales inversely with both titin spring constant and the intrinsic actin turnover rate. The model's predicted sarcomere velocities and contraction-expansion kinetics are in good
M. M. Clark; T. H. Fletcher; R. R. Linn
2010-01-01
The chemical processes of gas phase combustion in wildland fires are complex and occur at length-scales that are not resolved in computational fluid dynamics (CFD) models of landscape-scale wildland fire. A new approach for modelling fire chemistry in HIGRAD/FIRETEC (a landscape-scale CFD wildfire model) applies a mixtureâ fraction model relying on thermodynamic...
Soydaş, Emine; Bozkaya, Uğur
2013-03-12
An assessment of the OMP3 method and its spin-component and spin-scaled variants for thermochemistry and kinetics is presented. For reaction energies of closed-shell systems, the CCSD, SCS-MP3, and SCS-OMP3 methods show better performances than other considered methods, and no significant improvement is observed due to orbital optimization. For barrier heights, OMP3 and SCS-OMP3 provide the lowest mean absolute deviations. The MP3 method yields considerably higher errors, and the spin scaling approaches do not help to improve upon MP3, but worsen it. For radical stabilization energies, the CCSD, OMP3, and SCS-OMP3 methods exhibit noticeably better performances than MP3 and its variants. Our results demonstrate that if the reference wave function suffers from a spin-contamination, then the MP3 methods dramatically fail. On the other hand, the OMP3 method and its variants can tolerate the spin-contamination in the reference wave function. For overall evaluation, we conclude that OMP3 is quite helpful, especially in electronically challenged systems, such as free radicals or transition states where spin contamination dramatically deteriorates the quality of the canonical MP3 and SCS-MP3 methods. Both OMP3 and CCSD methods scale as n(6), where n is the number of basis functions. However, the OMP3 method generally converges in much fewer iterations than CCSD. In practice, OMP3 is several times faster than CCSD in energy computations. Further, the stationary properties of OMP3 make it much more favorable than CCSD in the evaluation of analytic derivatives. For OMP3, the analytic gradient computations are much less expensive than CCSD. For the frequency computation, both methods require the evaluation of the perturbed amplitudes and orbitals. However, in the OMP3 case there is still a significant computational time savings due to simplifications in the analytic Hessian expression owing to the stationary property of OMP3. Hence, the OMP3 method emerges as a very useful
Sub-Grid-Scale Description of Turbulent Magnetic Reconnection in Magnetohydrodynamics
Widmer, Fabien; Yokoi, Nobumitsu
2015-01-01
Magnetic reconnection requires, at least locally, a non-ideal plasma response. In collisionless space and astrophysical plasmas, turbulence could permit this instead of the too rare binary collisions. We investigated the influence of turbulence on the reconnection rate in the framework of a single fluid compressible MHD approach. The goal is to find out, whether unresolved, sub-grid for MHD simulations, turbulence can enhance the reconnection process in high Reynolds number astrophysical plasma. We solve, simultaneously with the grid-scale MHD equations, evolution equations for the sub-grid turbulent energy and cross helicity according to Yokoi's model (Yokoi (2013)) where turbulence is self-generated and -sustained through the inhomogeneities of the mean fields. Simulations of Harris and force free sheets confirm the results of Higashimori et al. (2013) and new results are obtained about the dependence on resistivity for large Reynolds number as well as guide field effects. The amount of energy transferred f...
Weigum, Natalie; Schutgens, Nick; Stier, Philip
2016-01-01
A fundamental limitation of grid-based models is their inability to resolve variability on scales smaller than a grid box. Past research has shown that significant aerosol variability exists on scales smaller than these grid-boxes, which can lead to discrepancies in simulated aerosol climate effects
[Genetic algorithm for fermentation kinetics of submerged fermentation by Morchella].
Wang, Ying; Piao, Meizi; Sun, Yonghai
2008-08-01
Fermentation kinetics is important for optimizing control and up-scaling fermentation process. We studied submerged fermentation kinetics of Morchella. Applying the genetic Algorithm in the Matlab software platform, we compared suitability of the Monod and Logistic models, both are commonly used in process of fungal growth, to describe Morchella growth kinetics. Meanwhile, we evaluated parameters involved in the models for Morchella growth, EPS production and substrate consumption. The results indicated that Logistic model fit better with the experimental data. The average error of this model was 5.8%. This kinetics model can be useful for optimizing and up-scaling fungal fermentation process.
Filamentary and hierarchical pictures - Kinetic energy criterion
Klypin, Anatoly A.; Melott, Adrian L.
1992-01-01
We present a new criterion for formation of second-generation filaments. The criterion called the kinetic energy ratio, KR, is based on comparison of peculiar velocities at different scales. We suggest that the clumpiness of the distribution in some cases might be less important than the 'coldness' or 'hotness' of the flow for formation of coherent structures. The kinetic energy ratio is analogous to the Mach number except for one essential difference. If at some scale KR is greater than 1, as estimated at the linear stage, then when fluctuations of this scale reach nonlinearity, the objects they produce must be anisotropic ('filamentary'). In the case of power-law initial spectra the kinetic ratio criterion suggests that the border line is the power-spectrum with the slope n = -1.
Energy Technology Data Exchange (ETDEWEB)
Randall, David A. [Colorado State Univ., Fort Collins, CO (United States). Dept. of Atmospheric Science
2015-11-01
We proposed to implement, test, and evaluate recently developed turbulence parameterizations, using a wide variety of methods and modeling frameworks together with observations including ARM data. We have successfully tested three different turbulence parameterizations in versions of the Community Atmosphere Model: CLUBB, SHOC, and IPHOC. All three produce significant improvements in the simulated climate. CLUBB will be used in CAM6, and also in ACME. SHOC is being tested in the NCEP forecast model. In addition, we have achieved a better understanding of the strengths and limitations of the PDF-based parameterizations of turbulence and convection.
DEFF Research Database (Denmark)
Salerno, R.; Vignati, E.
1994-01-01
Fifth International Conference on the Development and Application of Computer Techniques to Environmental Studies, Envirosoft/94.......Fifth International Conference on the Development and Application of Computer Techniques to Environmental Studies, Envirosoft/94....
Energy Technology Data Exchange (ETDEWEB)
Larson, Vincent [Univ. of Wisconsin, Milwaukee, WI (United States)
2016-11-25
The Multiscale Modeling Framework (MMF) embeds a cloud-resolving model in each grid column of a General Circulation Model (GCM). A MMF model does not need to use a deep convective parameterization, and thereby dispenses with the uncertainties in such parameterizations. However, MMF models grossly under-resolve shallow boundary-layer clouds, and hence those clouds may still benefit from parameterization. In this grant, we successfully created a climate model that embeds a cloud parameterization (“CLUBB”) within a MMF model. This involved interfacing CLUBB’s clouds with microphysics and reducing computational cost. We have evaluated the resulting simulated clouds and precipitation with satellite observations. The chief benefit of the project is to provide a MMF model that has an improved representation of clouds and that provides improved simulations of precipitation.
Principles of chemical kinetics
House, James E
2007-01-01
James House's revised Principles of Chemical Kinetics provides a clear and logical description of chemical kinetics in a manner unlike any other book of its kind. Clearly written with detailed derivations, the text allows students to move rapidly from theoretical concepts of rates of reaction to concrete applications. Unlike other texts, House presents a balanced treatment of kinetic reactions in gas, solution, and solid states. The entire text has been revised and includes many new sections and an additional chapter on applications of kinetics. The topics covered include quantitative rela
Introduction to chemical kinetics
Soustelle, Michel
2013-01-01
This book is a progressive presentation of kinetics of the chemical reactions. It provides complete coverage of the domain of chemical kinetics, which is necessary for the various future users in the fields of Chemistry, Physical Chemistry, Materials Science, Chemical Engineering, Macromolecular Chemistry and Combustion. It will help them to understand the most sophisticated knowledge of their future job area. Over 15 chapters, this book present the fundamentals of chemical kinetics, its relations with reaction mechanisms and kinetic properties. Two chapters are then devoted to experimental re
Implementation Strategies for Large-Scale Transport Simulations Using Time Domain Particle Tracking
Painter, S.; Cvetkovic, V.; Mancillas, J.; Selroos, J.
2008-12-01
Time domain particle tracking is an emerging alternative to the conventional random walk particle tracking algorithm. With time domain particle tracking, particles are moved from node to node on one-dimensional pathways defined by streamlines of the groundwater flow field or by discrete subsurface features. The time to complete each deterministic segment is sampled from residence time distributions that include the effects of advection, longitudinal dispersion, a variety of kinetically controlled retention (sorption) processes, linear transformation, and temporal changes in groundwater velocities and sorption parameters. The simulation results in a set of arrival times at a monitoring location that can be post-processed with a kernel method to construct mass discharge (breakthrough) versus time. Implementation strategies differ for discrete flow (fractured media) systems and continuous porous media systems. The implementation strategy also depends on the scale at which hydraulic property heterogeneity is represented in the supporting flow model. For flow models that explicitly represent discrete features (e.g., discrete fracture networks), the sampling of residence times along segments is conceptually straightforward. For continuous porous media, such sampling needs to be related to the Lagrangian velocity field. Analytical or semi-analytical methods may be used to approximate the Lagrangian segment velocity distributions in aquifers with low-to-moderate variability, thereby capturing transport effects of subgrid velocity variability. If variability in hydraulic properties is large, however, Lagrangian velocity distributions are difficult to characterize and numerical simulations are required; in particular, numerical simulations are likely to be required for estimating the velocity integral scale as a basis for advective segment distributions. Aquifers with evolving heterogeneity scales present additional challenges. Large-scale simulations of radionuclide
Aircraft Measurements of Atmospheric Kinetic Energy Spectra
DEFF Research Database (Denmark)
Lundtang Petersen, Erik; Lilly, D. K.
1983-01-01
Wind velocity data obtained from a jet airliner are used to construct kinetic energy spectra over the range of wavelengths from 2.5 to 2500 km. The spectra exhibit an approximate -5/3 slope for wavelengths of less than about 150 km, steepening to about -2.2 at larger scales. These results support...
Kinetic energy budget studies of areas of convection
Fuelberg, H. E.
1979-01-01
Synoptic-scale kinetic energy budgets are being computed for three cases when large areas of intense convection occurred over the Central United States. Major energy activity occurs in the storm areas.
Irreversible processes kinetic theory
Brush, Stephen G
2013-01-01
Kinetic Theory, Volume 2: Irreversible Processes deals with the kinetic theory of gases and the irreversible processes they undergo. It includes the two papers by James Clerk Maxwell and Ludwig Boltzmann in which the basic equations for transport processes in gases are formulated, together with the first derivation of Boltzmann's ""H-theorem"" and a discussion of this theorem, along with the problem of irreversibility.Comprised of 10 chapters, this volume begins with an introduction to the fundamental nature of heat and of gases, along with Boltzmann's work on the kinetic theory of gases and s
The Nonlinear Magnetosphere: Expressions in MHD and in Kinetic Models
Hesse, Michael; Birn, Joachim
2011-01-01
Like most plasma systems, the magnetosphere of the Earth is governed by nonlinear dynamic evolution equations. The impact of nonlinearities ranges from large scales, where overall dynamics features are exhibiting nonlinear behavior, to small scale, kinetic, processes, where nonlinear behavior governs, among others, energy conversion and dissipation. In this talk we present a select set of examples of such behavior, with a specific emphasis on how nonlinear effects manifest themselves in MHD and in kinetic models of magnetospheric plasma dynamics.
SRD 17 NIST Chemical Kinetics Database (Web, free access) The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these. In addition, the bibliography can be searched by author name or combination of names. The database contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs. These data have been abstracted from over 12,000 papers with literature coverage through early 2000.
Thermal kinetic inductance detector
Cecil, Thomas; Gades, Lisa; Miceli, Antonio; Quaranta, Orlando
2016-12-20
A microcalorimeter for radiation detection that uses superconducting kinetic inductance resonators as the thermometers. The detector is frequency-multiplexed which enables detector systems with a large number of pixels.
Bénichou, O; Chevalier, C; Klafter, J; Meyer, B; Voituriez, R
2010-06-01
It has long been appreciated that the transport properties of molecules can control reaction kinetics. This effect can be characterized by the time it takes a diffusing molecule to reach a target-the first-passage time (FPT). Determining the FPT distribution in realistic confined geometries has until now, however, seemed intractable. Here, we calculate this FPT distribution analytically and show that transport processes as varied as regular diffusion, anomalous diffusion, and diffusion in disordered media and fractals, fall into the same universality classes. Beyond the theoretical aspect, this result changes our views on standard reaction kinetics and we introduce the concept of 'geometry-controlled kinetics'. More precisely, we argue that geometry-and in particular the initial distance between reactants in 'compact' systems-can become a key parameter. These findings could help explain the crucial role that the spatial organization of genes has in transcription kinetics, and more generally the impact of geometry on diffusion-limited reactions.
Concepts of Modern Catalysis and Kinetics
Chorkendorff, I
2003-01-01
Until now, the literature has offered a rather limited approach to the use of fundamental kinetics and their application to catalytic reactions. Subsequently, this book spans the full range from fundamentals of kinetics and heterogeneous catalysis via modern experimental and theoretical results of model studies to their equivalent large-scale industrial production processes. The result is key knowledge for students at technical universities and professionals already working in industry. "...such an enterprise will be of great value to the community, to professionals as well as graduate an
Fundamentals of enzyme kinetics.
Seibert, Eleanore; Tracy, Timothy S
2014-01-01
This chapter provides a general introduction to the kinetics of enzyme-catalyzed reactions, with a focus on drug-metabolizing enzymes. A prerequisite to understanding enzyme kinetics is having a clear grasp of the meanings of "enzyme" and "catalysis." Catalysts are reagents that can increase the rate of a chemical reaction without being consumed in the reaction. Enzymes are proteins that form a subset of catalysts. These concepts are further explored below.
Electrochemical kinetics theoretical aspects
Vetter, Klaus J
1967-01-01
Electrochemical Kinetics: Theoretical Aspects focuses on the processes, methodologies, reactions, and transformations in electrochemical kinetics. The book first offers information on electrochemical thermodynamics and the theory of overvoltage. Topics include equilibrium potentials, concepts and definitions, electrical double layer and electrocapillarity, and charge-transfer, diffusion, and reaction overvoltage. Crystallization overvoltage, total overvoltage, and resistance polarization are also discussed. The text then examines the methods of determining electrochemical reaction mechanisms
Turbulence kinetic energy equation for dilute suspensions
Abou-Arab, T. W.; Roco, M. C.
1989-01-01
A multiphase turbulence closure model is presented which employs one transport equation, namely the turbulence kinetic energy equation. The proposed form of this equation is different from the earlier formulations in some aspects. The power spectrum of the carrier fluid is divided into two regions, which interact in different ways and at different rates with the suspended particles as a function of the particle-eddy size ratio and density ratio. The length scale is described algebraically. A mass/time averaging procedure for the momentum and kinetic energy equations is adopted. The resulting turbulence correlations are modeled under less retrictive assumptions comparative to previous work. The closures for the momentum and kinetic energy equations are given. Comparisons of the predictions with experimental results on liquid-solid jet and gas-solid pipe flow show satisfactory agreement.
Parlange, M. B.; Giometto, M. G.; Meneveau, C. V.; Fang, J.; Christen, A.
2013-12-01
Local turbulent kinetic energy (TKE) in the Urban Canopy Layer (UCL) is highly dependent on the actual configuration of obstacles relative to mean wind and stability. For many applications, building-resolving information is neither required nor feasible, and simply beyond the numerical capabilities of operational systems. Common urban canopy parameterizations (UCP) used in dispersion and mesoscale forecasting models hence rely on a horizontally averaged approach, where the UCL is represented as a 1D column, often for simplified geometries such as infinite street canyons. We use Large Eddy Simulations (LES) of the airflow over and within a realistic urban geometry in the city of Basel, Switzerland to determine all terms of the TKE budget in order to guide and validate current approaches used in UCPs. A series of high-resolution LES runs of the fully developed flow are performed in order to characterize the TKE budget terms in a horizontally averaged frame of view for various directions of the approaching flow under neutral conditions. Equations are solved on a regular domain with a horizontal resolution of 2 m. A Lagrangian scale-dependent LES model is adopted to parametrize the subgrid-scale stresses and buildings are taken into account adopting an immersed boundary approach with the geometry taken from a highly accurate digital building model. The modeled (periodic) domain is centered on the location of a 32 m tall tower, where measurements of turbulence were performed, during the BUBBLE program in 2001/02 (Rotach et al., Theor. Appl. Clim., 82, 231-261, 2005). Selected terms of the TKE budget were inferred from six levels of ultrasonic anemometer measurements operated over nearly a full year between ground level and two times the mean building height. This contribution answers the questions: (1) How well do TKE budget terms calculated by the LES at the exact tower location match the single point measurements on the tower under comparable conditions? (2) How
Multiple alternative substrate kinetics.
Anderson, Vernon E
2015-11-01
The specificity of enzymes for their respective substrates has been a focal point of enzyme kinetics since the initial characterization of metabolic chemistry. Various processes to quantify an enzyme's specificity using kinetics have been utilized over the decades. Fersht's definition of the ratio kcat/Km for two different substrates as the "specificity constant" (ref [7]), based on the premise that the important specificity existed when the substrates were competing in the same reaction, has become a consensus standard for enzymes obeying Michaelis-Menten kinetics. The expansion of the theory for the determination of the relative specificity constants for a very large number of competing substrates, e.g. those present in a combinatorial library, in a single reaction mixture has been developed in this contribution. The ratio of kcat/Km for isotopologs has also become a standard in mechanistic enzymology where kinetic isotope effects have been measured by the development of internal competition experiments with extreme precision. This contribution extends the theory of kinetic isotope effects to internal competition between three isotopologs present at non-tracer concentrations in the same reaction mix. This article is part of a special issue titled: Enzyme Transition States from Theory and Experiment. Published by Elsevier B.V.
Erbium hydride decomposition kinetics.
Energy Technology Data Exchange (ETDEWEB)
Ferrizz, Robert Matthew
2006-11-01
Thermal desorption spectroscopy (TDS) is used to study the decomposition kinetics of erbium hydride thin films. The TDS results presented in this report are analyzed quantitatively using Redhead's method to yield kinetic parameters (E{sub A} {approx} 54.2 kcal/mol), which are then utilized to predict hydrogen outgassing in vacuum for a variety of thermal treatments. Interestingly, it was found that the activation energy for desorption can vary by more than 7 kcal/mol (0.30 eV) for seemingly similar samples. In addition, small amounts of less-stable hydrogen were observed for all erbium dihydride films. A detailed explanation of several approaches for analyzing thermal desorption spectra to obtain kinetic information is included as an appendix.
Applying an economical scale-aware PDF-based turbulence closure model in NOAA NCEP GCMs.
Krueger, S. K.; Belochitski, A.; Moorthi, S.; Bogenschutz, P.; Pincus, R.
2015-12-01
A novel unified representation of sub-grid scale (SGS) turbulence, cloudiness, and shallow convection is being implemented into the NOAA NCEP Global Forecasting System (GFS) general circulation model. The approach, known as Simplified High Order Closure (SHOC), is based on predicting a joint PDF of SGS thermodynamic variables and vertical velocity and using it to diagnose turbulent diffusion coefficients, SGS fluxes, condensation and cloudiness. Unlike other similar methods, only one new prognostic variable, turbulent kinetic energy (TKE), needs to be intoduced, making the technique computationally efficient.SHOC code was adopted for a global model environment from its origins in a cloud resolving model, and incorporated into NCEP GFS. SHOC was first tested in a non-interactive mode, a configuration where SHOC receives inputs from the host model, but its outputs are not returned to the GFS. In this configuration: a) SGS TKE values produced by GFS SHOC are consistent with those produced by SHOC in a CRM, b) SGS TKE in GFS SHOC exhibits a well defined diurnal cycle, c) there's enhanced boundary layer turbulence in the subtropical stratocumulus and tropical transition-to-cumulus areas d) buoyancy flux diagnosed from the assumed PDF is consistent with independently calculated Brunt-Vaisala frequency in identifying stable and unstable regions.Next, SHOC was coupled to GFS, namely turbulent diffusion coefficients computed by SHOC are now used in place of those currently produced by the GFS boundary layer and shallow convection schemes (Han and Pan, 2011), as well as condensation and cloud fraction diagnosed from the SGS PDF replace those calculated in the current large-scale cloudines scheme (Zhao and Carr, 1997). Ongoing activities consist of debugging the fully coupled GFS/SHOC.Future work will consist of evaluating model performance and tuning the physics if necessary, by performing medium-range NWP forecasts with prescribed initial conditions, and AMIP-type climate
Tebuconazole photocatalytic degradation kinetics
Prestes, Thiago de Hermann; Gibbon, Danielle de Oliveira; Lansarin, Marla Azário; Moro, Celso Camilo
2010-01-01
The tebuconazole photocatalytic degradation kinetics was studied in a batch reactor using TiO2 (P25-Degussa) as catalyst and a high pressure mercury lamp. The photolysis, adsorption and irradiation effects in the reaction rate were evaluated. Afterward, the suspension catalyst concentration and initial pH to the maximum reaction rate was determined. It was observed that the reaction rate can be approached by a pseudo-first order, with a maximum kinetics constant at 260 mg L-1catalyst concentr...
Modeling chemical kinetics graphically
Heck, A.
2012-01-01
In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could
SHORT COMMUNICATION KINETIC SPECTROPHOTOMETRIC ...
African Journals Online (AJOL)
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ABSTRACT. ABSTRACT. A novel catalytic kinetic spectrophotometric method for the determination of iron is developed based on the catalytic effect of Fe(III) on the oxidation reaction of p-acetylarsenazo(ASApA) by potassium periodate. Maximum absorbance of the Fe(III)-ASApA-KIO4 system in 8.0 × 10-3 M sulfuric acid ...
CATALYTIC KINETIC SPECTROPHOTOMETRIC DETERMINATION ...
African Journals Online (AJOL)
Based on the property that in 0.12 M sulfuric acid medium titanium(IV) catalyzes the discoloring reaction of DBS-arsenazo oxidized by potassium bromate, a new catalytic kinetic spectrophotometric method for the determination of trace titanium (IV) was developed. The linear range of the determination of titanium is
CATALYTIC KINETIC SPECTROPHOTOMETRIC DETERMINATION ...
African Journals Online (AJOL)
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Research Center for Nanotechnology, Changchun University of Science and Technology,. Changchun 130022 ... Although catalytic kinetic spectrophotometry has been used in the determination of copper, the selectivity ... In this paper CPApA was used as the chromogenic agent, H2O2 as the oxidant, Cu(II) as the catalyst.
Estimation of Kinetic Parameters in an Automotive SCR Catalyst Model
DEFF Research Database (Denmark)
Åberg, Andreas; Widd, Anders; Abildskov, Jens
2016-01-01
A challenge during the development of models for simulation of the automotive Selective Catalytic Reduction catalyst is the parameter estimation of the kinetic parameters, which can be time consuming and problematic. The parameter estimation is often carried out on small-scale reactor tests......, or powder samples of the catalyst, which leads to problems when upscaling is done to the full-scale application. This contribution presents a methodology to sequentially estimate the kinetic parameters in 2 steps using steady-state limited small-scale reactor data, with the goal that the parameters should...
Learning Chemical Kinetics with Spreadsheets.
Blickensderfer, Roger
1990-01-01
Presented are several simple kinetic systems together with the spreadsheets used to solve them. A set of exercises in chemical kinetics appropriate for an introductory course in physical chemistry is given. Error propagation calculations with experimental data are illustrated. (CW)
Hybrid fluid/kinetic model for parallel heat conduction
Energy Technology Data Exchange (ETDEWEB)
Callen, J.D.; Hegna, C.C.; Held, E.D. [Univ. of Wisconsin, Madison, WI (United States)
1998-12-31
It is argued that in order to use fluid-like equations to model low frequency ({omega} < {nu}) phenomena such as neoclassical tearing modes in low collisionality ({nu} < {omega}{sub b}) tokamak plasmas, a Chapman-Enskog-like approach is most appropriate for developing an equation for the kinetic distortion (F) of the distribution function whose velocity-space moments lead to the needed fluid moment closure relations. Further, parallel heat conduction in a long collision mean free path regime can be described through a combination of a reduced phase space Chapman-Enskog-like approach for the kinetics and a multiple-time-scale analysis for the fluid and kinetic equations.
Directory of Open Access Journals (Sweden)
V.G. Morozov
2009-01-01
Full Text Available We present a kinetic theory of radiative processes in many-component plasmas with relativistic electrons and nonrelativistic heavy particles. Using the non-equilibrium Green's function technique in many-particle QED, we show that the transverse field correlation functions can be naturally decomposed into sharply peaked (non-Lorentzian parts that describe resonant (propagating photons and off-shell parts corresponding to virtual photons in the medium. Analogous decompositions are obtained for the longitudinal field correlation functions and the correlation functions of relativistic electrons. We derive a kinetic equation for the resonant photons with a finite spectral width and show that the off-shell parts of the particle and field correlation functions are essential to calculate the local radiating power in plasmas and recover the results of vacuum QED. The plasma effects on radiative processes are discussed.
Directory of Open Access Journals (Sweden)
A.C. Faleiros
2000-07-01
Full Text Available The kinetic model for change of phases developed by M. Avrami at the end of the thirties has been used to describe the temporal behavior of phase changes. Until today this model is studied and adapted to include broader hypotheses. However, the mathematical format presented by M. Avrami is difficult to be understood by beginners. The purpose of this work is to clarify the mathematical treatment of Avrami's work, going straightforward to the arguments that led to his main results.
Marklof, Jens
2009-01-01
One of the central challenges in kinetic theory is the derivation of macroscopic evolution equations--describing, for example, the dynamics of an electron gas--from the underlying fundamental microscopic laws of classical or quantum mechanics. An iconic mathematical model in this research area is the Lorentz gas, which describes an ensemble of non-interacting point particles in an infinite array of spherical scatterers. In the case of a disordered scatterer configuration, the classical result...
Berelson, W.; Subhas, A.; Dong, S.; Naviaux, J.; Adkins, J. F.
2016-12-01
A geological buffer for high atmospheric CO2 concentrations is neutralization via reaction with CaCO3. We have been studying the dissolution kinetics of carbonate minerals using labeled 13C calcite and Picarro-based measurements of 13C enrichments in solution DIC. This methodology has greatly facilitated our investigation of dissolution kinetics as a function of water carbonate chemistry, temperature and pressure. One can adjust the saturation state Omega by changing the ion activity product (e.g. adjusting carbonate ion concentration), or by changing the solubility product (e.g. adjusting temperature or pressure). The canonical formulation of dissolution rate vs. omega has been refined (Subhas et al. 2015) and shows distinct non-linear behavior near equilibrium and rates in sea water of 1-3 e-6 g/cm2day at omega = 0.8. Carbonic anhydrase (CA), an enzyme that catalyzes the hydration of dissolved CO2 to carbonic acid, was shown (in concentrations rate at low degrees of undersaturation by >500x. This result points to the importance of carbonic acid in enhancing dissolution at low degrees of undersaturation. CA activity and abundance in nature must be considered regarding the role it plays in catalyzing dissolution. We also have been investigating the role of temperature on dissolution kinetics. An increase of 16C yields an order of magnitude increase in dissolution rate. Temperature (and P) also change Omega critical, the saturation state where dissolution rates change substantially. Increasing pressure (achieved in a pressure reaction chamber we built) also shifts Omega critical closer to equilibrium and small pressure increases have large impact on dissolution kinetics. Dissolution rates are enhanced by an order of magnitude for a change in pressure of 1500 psi relative to the dissolution rate achieved by water chemistry effects alone for an omega of 0.8. We've shown that the thermodynamic determination of saturation state does not adequately describe the kinetics
On the Linearly-Balanced Kinetic Energy Spectrum
Lu, Huei,-Iin; Robertson, F. R.
1999-01-01
It is well known that the earth's atmospheric motion can generally be characterized by the two dimensional quasi-geostrophic approximation, in which the constraints on global integrals of kinetic energy, entrophy and potential vorticity play very important roles in redistributing the wave energy among different scales of motion. Assuming the hypothesis of Kolmogrov's local isotropy, derived a -3 power law of the equilibrium two-dimensional kinetic energy spectrum that entails constant vorticity and zero energy flows from the energy-containing wave number up to the viscous cutoff. In his three dimensional quasi-geostrophic theory, showed that the spectrum function of the vertical scale turbulence - expressible in terms of the available potential energy - possesses the same power law as the two dimensional kinetic energy spectrum. As the slope of kinetic energy spectrum in the inertial range is theoretically related to the predictability of the synoptic scales (Lorenz, 1969), many general circulation models includes a horizontal diffusion to provide reasonable kinetic energy spectra, although the actual power law exhibited in the atmospheric general circulation is controversial. Note that in either the atmospheric modeling or the observational analyses, the proper choice of wave number Index to represent the turbulence scale Is the degree of the Legendre polynomial.
Reaction kinetics of bond rotations in graphene
Skowron, Stephen T.
2016-04-12
The formation and healing processes of the fundamental topological defect in graphitic materials, the Stone-Wales (SW) defect, are brought into a chemical context by considering the rotation of a carbon-carbon bond as chemical reaction. We investigate the rates and mechanisms of these SW transformations in graphene at the atomic scale using transmission electron microscopy. We develop a statistical atomic kinetics formalism, using direct observations obtained under different conditions to determine key kinetic parameters of the reactions. Based on the obtained statistics we quantify thermally and irradiation induced routes, identifying a thermal process of healing with an activation energy consistent with predicted adatom catalysed mechanisms. We discover exceptionally high rates for irradiation induced SW healing, incompatible with the previously assumed mechanism of direct knock-on damage and indicating the presence of an efficient nonadiabatic coupling healing mechanism involving beam induced electronic excitations of the SW defect.
Energy Technology Data Exchange (ETDEWEB)
Westbrook, C.K.; Pitz, W.J. [Lawrence Livermore National Laboratory, CA (United States)
1993-12-01
This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.
Donner, Leo
2014-05-01
Cumulus mass fluxes are essential controls on the interactions between cumulus convection and large-scale flows. Cumulus parameterizations have generally been built around them, and these parameterizations are basic components of climate models. Several important questions in climate science depend also on cumulus vertical velocities. Interactions between aerosols and convection comprise a prominent example, and scale-aware cumulus parameterizations that require explicit information about cumulus areas are another. Basic progress on these problems requires realistic characterization of cumulus vertical velocities from observations and models. Recent deployments of dual-Doppler radars are providing unprecedented observations, which can be compared against cloud-resolving models (CRMs). The CRMs can subsequently be analyzed to develop and evaluate parameterizations of vertical velocities in climate models. Vertical velocities from several cloud models will be compared against observations in this presentation. CRM vertical velocities will be found to depend strongly on model resolution and treatment of sub-grid turbulence and microphysics. Although many current state-of-science CRMs do not simulate vertical velocities well, recent experiments with these models suggest that with appropriate treatments of sub-grid turbulence and microphysics robustly realistic modeling of cumulus vertical velocities is possible.
Simulating RNA folding kinetics on approximated energy landscapes.
Tang, Xinyu; Thomas, Shawna; Tapia, Lydia; Giedroc, David P; Amato, Nancy M
2008-09-12
We present a general computational approach to simulate RNA folding kinetics that can be used to extract population kinetics, folding rates and the formation of particular substructures that might be intermediates in the folding process. Simulating RNA folding kinetics can provide unique insight into RNA whose functions are dictated by folding kinetics and not always by nucleotide sequence or the structure of the lowest free-energy state. The method first builds an approximate map (or model) of the folding energy landscape from which the population kinetics are analyzed by solving the master equation on the map. We present results obtained using an analysis technique, map-based Monte Carlo simulation, which stochastically extracts folding pathways from the map. Our method compares favorably with other computational methods that begin with a comprehensive free-energy landscape, illustrating that the smaller, approximate map captures the major features of the complete energy landscape. As a result, our method scales to larger RNAs. For example, here we validate kinetics of RNA of more than 200 nucleotides. Our method accurately computes the kinetics-based functional rates of wild-type and mutant ColE1 RNAII and MS2 phage RNAs showing excellent agreement with experiment.
Augustson, Kyle; Mathis, Stéphane; Brun, Sacha; Toomre, Juri
2017-11-01
This paper provides a brief look at dynamo scaling relationships for the degree of equipartition between magnetic and kinetic energies. Two simple models are examined, where one that assumes magnetostrophy and another that includes the effects of inertia. These models are then compared to a suite of convective dynamo simulations of the convective core of a main-sequence B-type star and applied to its later evolutionary stages.
Energy Technology Data Exchange (ETDEWEB)
Seery, D.J.; Freihaut, J.D.; Proscia, W.M. (United Technologies Research Center, East Hartford, CT (USA)); Howard, J.B.; Peters, W.; Hsu, J.; Hajaligol, M.; Sarofim, A. (Massachusetts Inst. of Tech., Cambridge, MA (USA)); Jenkins, R.; Mallin, J.; Espindola-Merin, B. (Pennsylvania State Univ., University Park, PA (USA)); Essenhigh, R.; Misra, M.K. (Ohio State Univ., Columbus, OH (USA))
1989-07-01
This report contains results of a coordinated, multi-laboratory investigation of coal devolatilization. Data is reported pertaining to the devolatilization for bituminous coals over three orders of magnitude in apparent heating rate (100 to 100,000 + {degree}C/sec), over two orders of magnitude in particle size (20 to 700 microns), final particle temperatures from 400 to 1600{degree}C, heat transfer modes ranging from convection to radiative, ambient pressure ranging from near vacuum to one atmosphere pressure. The heat transfer characteristics of the reactors are reported in detail. It is assumed the experimental results are to form the basis of a devolatilization data base. Empirical rate expressions are developed for each phase of devolatilization which, when coupled to an awareness of the heat transfer rate potential of a particular devolatilization reactor, indicate the kinetics emphasized by a particular system reactor plus coal sample. The analysis indicates the particular phase of devolatilization that will be emphasized by a particular reactor type and, thereby, the kinetic expressions appropriate to that devolatilization system. Engineering rate expressions are developed from the empirical rate expressions in the context of a fundamental understanding of coal devolatilization developed in the course of the investigation. 164 refs., 223 figs., 44 tabs.
Chemical kinetics of gas reactions
Kondrat'Ev, V N
2013-01-01
Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema
Kinetic Modifications to MHD Phenomena in Toroidal Plasmas
Energy Technology Data Exchange (ETDEWEB)
C.Z. Cheng; N.N. Gorelenkov; G.J. Kramer; E. Fredrickson
2004-09-03
Particle kinetic effects involving small spatial and fast temporal scales can strongly affect MHD phenomena and the long time behavior of plasmas. In particular, kinetic effects such as finite ion gyroradii, trapped particle dynamics, and wave-particle resonances have been shown to greatly modify the stability of MHD modes. Here, the kinetic effects of trapped electron dynamics and finite ion gyroradii are shown to have a large stabilizing effect on kinetic ballooning modes in low aspect ratio toroidal plasmas such as NSTX [National Spherical Torus Experiment]. We also present the analysis of Toroidicity-induced Alfven Eigenmodes (TAEs) destabilized by fast neutral-beam injected ions in NSTX experiments and TAE stability in ITER due to alpha-particles and MeV negatively charged neutral beam injected ions.
Adsorption analysis equilibria and kinetics
Do, Duong D
1998-01-01
This book covers topics of equilibria and kinetics of adsorption in porous media. Fundamental equilibria and kinetics are dealt with for homogeneous as well as heterogeneous particles. Five chapters of the book deal with equilibria and eight chapters deal with kinetics. Single component as well as multicomponent systems are discussed. In kinetics analysis, we deal with the various mass transport processes and their interactions inside a porous particle. Conventional approaches as well as the new approach using Maxwell-Stefan equations are presented. Various methods to measure diffusivity, such
Energy Technology Data Exchange (ETDEWEB)
Petruzzi, Alessandro; D' Auria, Francesco [University of Pisa, San Piero a Grado (Italy). Nuclear Research Group San Piero a Grado (GRNSPG); Galetti, Regina, E-mail: regina@cnen.gov.b [National Commission for Nuclear Energy (CNEN), Rio de Janeiro, RJ (Brazil); Bajs, Tomislav [University of Zagreb (Croatia). Fac. of Electrical Engineering and Computing. Dept. of Power Systems; Reventos, Francesc [Technical University of Catalonia, Barcelona (Spain). Dept. of Physics and Nuclear Engineering
2011-07-01
Thermal-hydraulic system computer codes are extensively used worldwide for analysis of nuclear facilities by utilities, regulatory bodies, nuclear power plant designers, vendors, and research organizations. Computer code user represents a source of uncertainty that may significantly affect the results of system code calculations. Code user training and qualification represent an effective means for reducing the variation of results caused by the application of the codes by different users. This paper describes the experience in applying a systematic approach to training code users who, upon completion of the training, should be able to perform calculations making the best possible use of the capabilities of best estimate codes. In addition, this paper presents the organization and the main features of the 3D S.UN.COP (scaling, uncertainty, and 3D coupled code calculations) seminars during which particular emphasis is given to practical applications in connection with the licensing process of best estimate plus uncertainty methodologies, showing the designer, utility and regulatory approaches. (author)
Energy Technology Data Exchange (ETDEWEB)
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
Enzyme kinetics in drug metabolism: fundamentals and applications.
Nagar, Swati; Argikar, Upendra A; Tweedie, Donald J
2014-01-01
Enzymes are protein catalysts that lower the energy barrier for a reaction and speed the rate of a chemical change. The kinetics of reactions catalyzed by enzymes, as well as several mechanisms underlying the kinetics, have been comprehensively studied and written in textbooks (1, 2). The importance of quantitative evaluation of enzymatic processes has been recognized in many fields of study, including biochemistry, molecular biology, and pharmaceutical sciences to name a few. In pharmaceutical sciences, the applications of enzyme kinetics range from hit finding efforts for new chemical entities on a pharmacological target to concentration effect relationships to large-scale biosynthesis. The study of the science of drug metabolism has two principal concepts-rate and extent. While understanding disposition pathways and identification of metabolites provides an insight into the extent of metabolism, kinetics of depletion of substrates (endogenous or exogenous) and formation of metabolites deals with the rate of metabolism. The current textbook specifically focuses on kinetics of drug-metabolizing enzymes, detailing specific enzyme classes, and discusses kinetics as they apply to drug transporters. This textbook also outlines additional factors that contribute to the kinetics of reactions catalyzed by these proteins such as variability in isoforms (pharmacogenomics) and experimental factors including key concepts such as alterations of substrate concentrations due to binding. Applications of these approaches in predicting kinetic parameters and alternative approaches for enzymes (systems biology) and transporters are also discussed. The final section focuses on real-life examples (case studies) to try and exemplify the applications of enzyme kinetic principles. This chapter provides a brief overview outlining some key concepts within each of the sections and the chapters within this textbook.
Optimal Length Scale for a Turbulent Dynamo.
Sadek, Mira; Alexakis, Alexandros; Fauve, Stephan
2016-02-19
We demonstrate that there is an optimal forcing length scale for low Prandtl number dynamo flows that can significantly reduce the required energy injection rate. The investigation is based on simulations of the induction equation in a periodic box of size 2πL. The flows considered are the laminar and turbulent ABC flows forced at different forcing wave numbers k_{f}, where the turbulent case is simulated using a subgrid turbulence model. At the smallest allowed forcing wave number k_{f}=k_{min}=1/L the laminar critical magnetic Reynolds number Rm_{c}^{lam} is more than an order of magnitude smaller than the turbulent critical magnetic Reynolds number Rm_{c}^{turb} due to the hindering effect of turbulent fluctuations. We show that this hindering effect is almost suppressed when the forcing wave number k_{f} is increased above an optimum wave number k_{f}L≃4 for which Rm_{c}^{turb} is minimum. At this optimal wave number, Rm_{c}^{turb} is smaller by more than a factor of 10 than the case forced in k_{f}=1. This leads to a reduction of the energy injection rate by 3 orders of magnitude when compared to the case where the system is forced at the largest scales and thus provides a new strategy for the design of a fully turbulent experimental dynamo.
Kinetics of Hydrothermal Inactivation of Endotoxins ▿
Li, Lixiong; Wilbur, Chris L.; Mintz, Kathryn L.
2011-01-01
A kinetic model was established for the inactivation of endotoxins in water at temperatures ranging from 210°C to 270°C and a pressure of 6.2 × 106 Pa. Data were generated using a bench scale continuous-flow reactor system to process feed water spiked with endotoxin standard (Escherichia coli O113:H10). Product water samples were collected and quantified by the Limulus amebocyte lysate assay. At 250°C, 5-log endotoxin inactivation was achieved in about 1 s of exposure, followed by a lower ina...
Ruan, Zhongyuan; Iñiguez, Gerardo; Karsai, Márton; Kertész, János
2015-11-01
Diffusion of information, behavioral patterns or innovations follows diverse pathways depending on a number of conditions, including the structure of the underlying social network, the sensitivity to peer pressure and the influence of media. Here we study analytically and by simulations a general model that incorporates threshold mechanism capturing sensitivity to peer pressure, the effect of "immune" nodes who never adopt, and a perpetual flow of external information. While any constant, nonzero rate of dynamically introduced spontaneous adopters leads to global spreading, the kinetics by which the asymptotic state is approached shows rich behavior. In particular, we find that, as a function of the immune node density, there is a transition from fast to slow spreading governed by entirely different mechanisms. This transition happens below the percolation threshold of network fragmentation, and has its origin in the competition between cascading behavior induced by adopters and blocking due to immune nodes. This change is accompanied by a percolation transition of the induced clusters.
The temperature hydration kinetics
Directory of Open Access Journals (Sweden)
Mircea Oroian
2017-07-01
Full Text Available The aim of this study is to evaluate the hydration kinetics of lentil seeds (Lens culinaris in water at different temperatures (25, 32.5, 40, 55, 70 and 80 °C for assessing the adequacy of models for describing the absorption phenomena during soaking. The diffusion coefficient values were calculated using Fick’s model for spherical and hemispherical geometries and the values were in the range of 10−6 m2/s. The experimental data were fitted to Peleg, Sigmoidal, Weibull and Exponential models. The models adequacy was determined using regression coefficients (R2, root mean square error (RMSE and reduced chi-square (χ2. The Peleg model is the suitable one for predicting the experimental data. Temperature had a positive and significant effect on the water absorption capacities and absorption was an endothermic process.
Ruan, Zhongyuan; Karsai, Marton; Kertesz, Janos
2015-01-01
Diffusion of information, behavioural patterns or innovations follows diverse pathways depending on a number of conditions, including the structure of the underlying social network, the sensitivity to peer pressure and the influence of media. Here we study analytically and by simulations a general model that incorporates threshold mechanism capturing sensitivity to peer pressure, the effect of `immune' nodes who never adopt, and a perpetual flow of external information. While any constant, non-zero rate of dynamically-introduced innovators leads to global spreading, the kinetics by which the asymptotic state is approached show rich behaviour. In particular we find that, as a function of the density of immune nodes, there is a transition from fast to slow spreading governed by entirely different mechanisms. This transition happens below the percolation threshold of fragmentation of the network, and has its origin in the competition between cascading behaviour induced by innovators and blocking of adoption due ...
Photoisomerization kinetics of trifloxystrobin.
Banerjee, Kaushik; Ligon, Axel Patrick; Spiteller, Michael
2005-08-01
The photoisomerization kinetics of trifloxystrobin (TFS) in acetone under artificial sunlight is reported. HPLC analysis showed the TFS, a strobilurine fungicide of EE conformation, was converted into an equilibrium mixture of four isomers after illumination for 7 h. The isomers were identified as EZ, EE, ZZ, and ZE and were separated in the crystalline form by preparative HPLC and characterized by use of a variety of spectroscopic techniques. The quantum yield and reaction constants for the isomerization reactions were determined. The detailed spectral features of the individual isomers measured by UV, IR, Raman, NMR and mass spectroscopy are presented and compared. The spectra of the isomers were found to be very characteristic, with good analytical significance.
KINETIC SPECTROPHOTOMETRIC DETERMINATION OF SOME ...
African Journals Online (AJOL)
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ABSTRACT. A simple and sensitive kinetic spectrophotometric method was developed for the determination of some fluoroquinolonea antibiotics; gemifloxacin mesylate, moxifloxacin hydrochloride and gatifloxacin in bulk and in pharmaceutical preparations. The method is based upon a kinetic investigation of the oxidation ...
Dimensional enhancement of kinetic energies
DEFF Research Database (Denmark)
Schleich, W.P.; Dahl, Jens Peder
2002-01-01
Simple thermodynamics considers kinetic energy to be an extensive variable which is proportional to the number N of particles. We present a quantum state of N noninteracting particles for which the kinetic energy increases quadratically with N. This enhancement effect is tied to the quantum centr...
Kinetic model for an up-flow anaerobic packed bed bioreactor: Dairy ...
African Journals Online (AJOL)
Kinetic studies of anaerobic digestion process of cheese whey were conducted in a pilot-scale up-flow anaerobic packed bed bioreactor (UAPB). An influent COD concentration of 59419 mg/l was utilized at steady state condition. Logistic and Monod kinetic models were employed to describe microbial activities of cheese ...
Polarization and Compressibility of Oblique Kinetic Alfven Waves
Hunana, Peter; Goldstein, M. L.; Passot, T.; Sulem, P. L.; Laveder, D.; Zank, G. P.
2012-01-01
Even though solar wind, as a collisionless plasma, is properly described by the kineticMaxwell-Vlasov description, it can be argued that much of our understanding of solar wind observational data comes from an interpretation and numerical modeling which is based on a fluid description of magnetohydrodynamics. In recent years, there has been a significant interest in better understanding the importance of kinetic effects, i.e. the differences between the kinetic and usual fluid descriptions. Here we concentrate on physical properties of oblique kinetic Alfvn waves (KAWs), which are often recognized as one of the key ingredients in the solar wind turbulence cascade. We use three different fluid models with various degrees of complexity and calculate polarization and magnetic compressibility of oblique KAWs (propagation angle q = 88), which we compare to solutions derived from linear kinetic theory. We explore a wide range of possible proton plasma b = [0.1,10.0] and a wide range of length scales krL = [0.001,10.0]. It is shown that the classical isotropic two-fluid model is very compressible in comparison with kinetic theory and that the largest discrepancy occurs at scales larger than the proton gyroscale. We also show that the two-fluid model contains a large error in the polarization of electric field, even at scales krL 1. Furthermore, to understand these discrepancies between the two-fluid model and the kinetic theory, we employ two versions of the Landau fluid model that incorporate linear low-frequency kinetic effects such as Landau damping and finite Larmor radius (FLR) corrections into the fluid description. It is shown that Landau damping significantly reduces the magnetic compressibility and that FLR corrections (i.e. nongyrotropic contributions) are required to correctly capture the polarization.We also show that, in addition to Landau damping, FLR corrections are necessary to accurately describe the damping rate of KAWs. We conclude that kinetic effects
Methane Steam Reforming Kinetics for a Rhodium-Based Catalyst
DEFF Research Database (Denmark)
Jakobsen, Jon Geest; Jakobsen, M.; Chorkendorff, Ib
2010-01-01
Methane steam reforming is the key reaction to produce synthesis gas and hydrogen at the industrial scale. Here the kinetics of methane steam reforming over a rhodium-based catalyst is investigated in the temperature range 500-800 A degrees C and as a function of CH4, H2O and H-2 partial pressures...
Investigation into the kinetics of constructed wetland degradation ...
African Journals Online (AJOL)
ABSTRACT. In this study, biomimetic principles were incorporated into a kinetic study of a pilot-scale, horizontal subsurface-flow constructed wetland (6.0 m × 1.0 m × 0.5 m) in Leipzig, Germany. The bed contained glacial gravel (4–8 mm) planted with. Phragmites australis. Construction was completed in October 2013 and ...
Kinetics model development of cocoa bean fermentation
Kresnowati, M. T. A. P.; Gunawan, Agus Yodi; Muliyadini, Winny
2015-12-01
Although Indonesia is one of the biggest cocoa beans producers in the world, Indonesian cocoa beans are oftenly of low quality and thereby frequently priced low in the world market. In order to improve the quality, adequate post-harvest cocoa processing techniques are required. Fermentation is the vital stage in series of cocoa beans post harvest processing which could improve the quality of cocoa beans, in particular taste, aroma, and colours. During the fermentation process, combination of microbes grow producing metabolites that serve as the precursors for cocoa beans flavour. Microbial composition and thereby their activities will affect the fermentation performance and influence the properties of cocoa beans. The correlation could be reviewed using a kinetic model that includes unstructured microbial growth, substrate utilization and metabolic product formation. The developed kinetic model could be further used to design cocoa bean fermentation process to meet the expected quality. Further the development of kinetic model of cocoa bean fermentation also serve as a good case study of mixed culture solid state fermentation, that has rarely been studied. This paper presents the development of a kinetic model for solid-state cocoa beans fermentation using an empirical approach. Series of lab scale cocoa bean fermentations, either natural fermentations without starter addition or fermentations with mixed yeast and lactic acid bacteria starter addition, were used for model parameters estimation. The results showed that cocoa beans fermentation can be modelled mathematically and the best model included substrate utilization, microbial growth, metabolites production and its transport. Although the developed model still can not explain the dynamics in microbial population, this model can sufficiently explained the observed changes in sugar concentration as well as metabolic products in the cocoa bean pulp.
Modeling the kinetics of vulcanization polydienes
National Research Council Canada - National Science Library
V. I. Molchanov; O. V. Karmanova; S. G. Tikhomirov
2013-01-01
A model of vulcanization kinetics, which allows describing the kinetic curves of any form and on the basis of economical laboratory experiment analytically evaluate the kinetics of isothermal curing was proposed...
Modeling the kinetics of essential oil hydrodistillation from plant materials
Directory of Open Access Journals (Sweden)
Milojević Svetomir Ž.
2013-01-01
Full Text Available The present work deals with modeling the kinetics of essential oils extraction from plant materials by water and steam distillation. The experimental data were obtained by studying the hydrodistillation kinetics of essential oil from juniper berries. The literature data on the kinetics of essential oils hydrodistillation from different plant materials were also included into the modeling. A physical model based on simultaneous washing and diffusion of essential oil from plant materials were developed to describe the kinetics of essential oils hydrodistillation, and two other simpler models were derived from this physical model assuming either instantaneous washing followed by diffusion or diffusion with no washing (i.e. the first-order kinetics. The main goal was to compare these models and suggest the optimum ones for water and steam distillation and for different plant materials. All three models described well the experimental kinetic data on water distillation irrespective of the type of distillation equipment and its scale, the type of plant materials and the operational conditions. The most applicable one is the model involving simultaneous washing and diffusion of the essential oil. However, this model was generally inapplicable for steam distillation of essential oils, except for juniper berries. For this hydrodistillation technique, the pseudo first-order model was shown to be the best one. In a few cases, a variation of the essential oil yield with time was observed to be sigmoidal and was modeled by the Boltzmann sigmoid function.
Fractional kinetics in drug absorption and disposition processes.
Dokoumetzidis, Aristides; Macheras, Panos
2009-04-01
We explore the use of fractional order differential equations for the analysis of datasets of various drug processes that present anomalous kinetics, i.e. kinetics that are non-exponential and are typically described by power-laws. A fractional differential equation corresponds to a differential equation with a derivative of fractional order. The fractional equivalents of the "zero-" and "first-order" processes are derived. The fractional zero-order process is a power-law while the fractional first-order process is a Mittag-Leffler function. The latter behaves as a stretched exponential for early times and as a power-law for later times. Applications of these two basic results for drug dissolution/release and drug disposition are presented. The fractional model of dissolution is fitted successfully to datasets taken from literature of in vivo dissolution curves. Also, the proposed pharmacokinetic model is fitted to a dataset which exhibits power-law terminal phase. The Mittag-Leffler function describes well the data for small and large time scales and presents an advantage over empirical power-laws which go to infinity as time approaches zero. The proposed approach is compared conceptually with fractal kinetics, an alternative approach to describe datasets with non exponential kinetics. Fractional kinetics offers an elegant description of anomalous kinetics, with a valid scientific basis, since it has already been applied in problems of diffusion in other fields, and describes well the data.
Group-kinetic theory of turbulence
Tchen, C. M.
1986-01-01
The two phases are governed by two coupled systems of Navier-Stokes equations. The couplings are nonlinear. These equations describe the microdynamical state of turbulence, and are transformed into a master equation. By scaling, a kinetic hierarchy is generated in the form of groups, representing the spectral evolution, the diffusivity and the relaxation. The loss of memory in formulating the relaxation yields the closure. The network of sub-distributions that participates in the relaxation is simulated by a self-consistent porous medium, so that the average effect on the diffusivity is to make it approach equilibrium. The kinetic equation of turbulence is derived. The method of moments reverts it to the continuum. The equation of spectral evolution is obtained and the transport properties are calculated. In inertia turbulence, the Kolmogoroff law for weak coupling and the spectrum for the strong coupling are found. As the fluid analog, the nonlinear Schrodinger equation has a driving force in the form of emission of solitons by velocity fluctuations, and is used to describe the microdynamical state of turbulence. In order for the emission together with the modulation to participate in the transport processes, the non-homogeneous Schrodinger equation is transformed into a homogeneous master equation. By group-scaling, the master equation is decomposed into a system of transport equations, replacing the Bogoliubov system of equations of many-particle distributions. It is in the relaxation that the memory is lost when the ensemble of higher-order distributions is simulated by an effective porous medium. The closure is thus found. The kinetic equation is derived and transformed into the equation of spectral flow.
Kinetic intermittency in magnetized plasma turbulence
Teaca, Bogdan; Told, Daniel; Jenko, Frank
2016-01-01
We employ magnetized plasma turbulence, described by a gyrokinetic formalism in an interval ranging from the end of the fluid scales to the electron gyroradius, to introduce the first study of kinetic intermittency, in which nonlinear structures formed directly in the distribution functions are analyzed by accounting for velocity space correlations generated by linear (Landau resonance) and nonlinear phase mixing. Electron structures are found to be strongly intermittent and dominated by linear phase mixing, while nonlinear phase mixing dominates the weakly intermittent ions. This is the first time spatial intermittency and linear phase mixing are shown to be self-consistently linked for the electrons and, as the magnetic field follows the intermittency of the electrons at small scales, explain why magnetic islands are places dominated by Landau damping in steady state turbulence.
Budgets of divergent and rotational kinetic energy during two periods of intense convection
Buechler, D. E.; Fuelberg, H. E.
1986-01-01
The derivations of the energy budget equations for divergent and rotational components of kinetic energy are provided. The intense convection periods studied are: (1) synoptic scale data of 3 or 6 hour intervals and (2) mesoalphascale data every 3 hours. Composite energies and averaged budgets for the periods are presented; the effects of random data errors on derived energy parameters is investigated. The divergent kinetic energy and rotational kinetic energy budgets are compared; good correlation of the data is observed. The kinetic energies and budget terms increase with convective development; however, the conversion of the divergent and rotational energies are opposite.
Kinetics of Levoglucosenone Isomerization.
Krishna, Siddarth H; Walker, Theodore W; Dumesic, James A; Huber, George W
2017-01-10
We studied the acid-catalyzed isomerization of levoglucosenone (LGO) to 5-hydroxymethylfurfural (HMF) and developed a reaction kinetics model that describes the experimental data across a range of conditions (100-150 °C, 50-100 mm H2 SO4 , 50-150 mm LGO). LGO and its hydrated derivative exist in equilibrium under these reaction conditions. Thermal and catalytic degradation of HMF are the major sources of carbon loss. Within the range of conditions studied, higher temperatures and shorter reaction times favor the production of HMF. The yields of HMF and levulinic acid decrease monotonically as tetrahydrofuran is added to the aqueous solvent system, indicating that water plays a role in the LGO isomerization reaction. Initial-rate analyses show that HMF is produced solely from LGO rather than from the hydrated derivative of LGO. The results of this study are consistent with a mechanism for LGO isomerization that proceeds through hydration of the anhydro bridge, followed by ring rearrangement analogous to the isomerization of glucose to fructose. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Kinetic properties of cyanase.
Anderson, P M; Little, R M
1986-04-08
Cyanase is an inducible enzyme in Escherichia coli that catalyzes the hydrolysis of cyanate. Bicarbonate is required for activity, perhaps as a substrate, and the initial product of the reaction is carbamate, which spontaneously breaks down to ammonia and bicarbonate [Anderson, P. M. (1980) Biochemistry 19, 2882]. The purpose of this study was to characterize the kinetic properties of cyanase. Initial velocity studies showed that both cyanate and bicarbonate act as competitive substrate inhibitors. A number of monovalent anions act as inhibitors. Azide and acetate appear to act as competitive inhibitors with respect to cyanate and bicarbonate, respectively. Chloride, bromide, nitrate, nitrite, and formate also inhibit, apparently as the result of binding at either substrate site. Malonate and several other dicarboxylic dianions at very low concentrations display "slow-binding", reversible inhibition which can be prevented by saturating concentrations of either substrate. The results are consistent with a rapid equilibrium random mechanism in which bicarbonate acts as a substrate, bicarbonate and cyanate bind at adjacent anion-binding sites, and both substrates can bind at the other substrate anion binding site to give a dead-end complex.
Efficient use of single molecule time traces to resolve kinetic rates, models and uncertainties
Schmid, Sonja; Hugel, Thorsten
2018-03-01
Single molecule time traces reveal the time evolution of unsynchronized kinetic systems. Especially single molecule Förster resonance energy transfer (smFRET) provides access to enzymatically important time scales, combined with molecular distance resolution and minimal interference with the sample. Yet the kinetic analysis of smFRET time traces is complicated by experimental shortcomings—such as photo-bleaching and noise. Here we recapitulate the fundamental limits of single molecule fluorescence that render the classic, dwell-time based kinetic analysis unsuitable. In contrast, our Single Molecule Analysis of Complex Kinetic Sequences (SMACKS) considers every data point and combines the information of many short traces in one global kinetic rate model. We demonstrate the potential of SMACKS by resolving the small kinetic effects caused by different ionic strengths in the chaperone protein Hsp90. These results show an unexpected interrelation between conformational dynamics and ATPase activity in Hsp90.
Kinetic ELISA in microfluidic channels
National Research Council Canada - National Science Library
Yanagisawa, Naoki; Dutta, Debashis
2011-01-01
In this article, we describe the kinetic ELISA of Blue Tongue and Epizootic Hemorrhagic Disease viral antibodies in microfluidic channels by monitoring the rate of generation of the enzyme reaction...
Chemical kinetics and combustion modelling with CFX 4
Energy Technology Data Exchange (ETDEWEB)
Stopford, P. [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)
1997-12-31
The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.
Zakynthinaki, Maria S.
2015-01-01
The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise). Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual’s cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects) but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women). PMID:25876164
Directory of Open Access Journals (Sweden)
Bruno Botelho Saléh
2009-01-01
temperature were: 44, 35, 30, 26 and 20 hours, after the system stabilization phase, with atemperature range varying from 24.8 ± 1.8ºC. The reactor volume was 394 L. From the COD (mg L-1 data, COD t (mg L-1, Total Fixed and Volatile Solids (mg L-1, Temperature (oC, Flow rate (L day-1, and Sludge Profile (Total Volatile Solids, mg L-1, monitored along all the research period in a pilot scale in each, the study was conducted in order to obtain the following kinetic parameters: yield coefficient ‘Y’ ‘(mg DQO mg SVT-1 d-1, the decay coefficient ‘Kd’(d-1, and maximum growth rate ‘μmáx’(d-1 and the limited growth rate ‘Ks’(mg DQO L-1. The determined kinetic parameters were based on linear regression studies, giving technical support to the physical-chemical data collected during system operation.
Interface diffusion kinetics and lifetime scaling in multilayer Bragg optics
van de Kruijs, Robbert Wilhelmus Elisabeth; Bruijn, S.; Yakshin, Andrey; Nedelcu, I.; Bijkerk, Frederik; van de Kruijs, R.W.E.
2011-01-01
The internal structure of Mo/Si multilayers is investigated during and after thermal annealing. Multilayer period compaction is shown to result from diffusion induced MoSi2 interlayer growth, reducing optical contrast and changing the reflected wavelength. We focus on early-stage interface growth
Kinetic Interpretation of Nitrogen Removal in Pilot Scale Experiments
DEFF Research Database (Denmark)
Harremoës, Poul; Sinkjær, Ole
1995-01-01
Pilot plant experiments have been performed over a period of four years in order to establish an experimental basis for the upgrading of the treatment plants of The City of Copenhagen to nutrient removal. The choice of design is the alternating mode of operating biological nitrogen removal...
Coarsening kinetics of fine-scale microstructures in deformed materials
DEFF Research Database (Denmark)
Yu, Tianbo; Hansen, Niels
2016-01-01
model is not applicable in an analysis of coarsening of nanostructured materials. Our analysis also shows that an initial low thermal stability of nanostructured materials is inherently related to their large boundary area per unit volume and their high content of stored energy, providing a large...
Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives
Energy Technology Data Exchange (ETDEWEB)
Vitello, P A; Fried, L E; Howard, W M; Levesque, G; Souers, P C
2011-07-21
Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.
Short-time kinetics and initial correlations in nonideal quantum systems
Directory of Open Access Journals (Sweden)
D.Kremp
2006-01-01
Full Text Available There are many reasons to consider quantum kinetic equations describing the evolution of a many-particle system on ultrashort time scales, e. g. correct energy conservation in nonideal plasmas, buildup of correlations (bound states, and kinetics of ultrafast processes in short-pulse laser plasmas. We present a quantum kinetic theory including initial correlations and being valid on arbitrary time scales. Various examples of short-time relaxation processes, such as relaxation of the distribution function and the energy, are shown. Furthermore, gradient expansions of the general equations and the role of bound states are discussed.
Physics and Dynamics Coupling Across Scales in the Next Generation CESM. Final Report
Energy Technology Data Exchange (ETDEWEB)
Bacmeister, Julio T. [University Corporation for Atmospheric Research (UCAR), Boulder, CO (United States)
2015-06-12
This project examines physics/dynamics coupling, that is, exchange of meteorological profiles and tendencies between an atmospheric model’s dynamical core and its various physics parameterizations. Most model physics parameterizations seek to represent processes that occur on scales smaller than the smallest scale resolved by the dynamical core. As a consequence a key conceptual aspect of parameterizations is an assumption about the subgrid variability of quantities such as temperature, humidity or vertical wind. Most existing parameterizations of processes such as turbulence, convection, cloud, and gravity wave drag make relatively ad hoc assumptions about this variability and are forced to introduce empirical parameters, i.e., “tuning knobs” to obtain realistic simulations. These knobs make systematic dependences on model grid size difficult to quantify.
Crystallization Kinetics within a Generic Modelling Framework
DEFF Research Database (Denmark)
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist
2013-01-01
An existing generic modelling framework has been expanded with tools for kinetic model analysis. The analysis of kinetics is carried out within the framework where kinetic constitutive models are collected, analysed and utilized for the simulation of crystallization operations. A modelling...... procedure is proposed to gain the information of crystallization operation kinetic model analysis and utilize this for faster evaluation of crystallization operations....
Simulation of ITG instabilities with fully kinetic ions and drift-kinetic electrons in tokamaks
Hu, Youjun; Chen, Yang; Parker, Scott
2017-10-01
A turbulence simulation model with fully kinetic ions and drift-kinetic electrons is being developed in the toroidal electromagnetic turbulence code GEM. This is motivated by the observation that gyrokinetic ions are not well justified in simulating turbulence in tokamak edges with steep density profile, where ρi / L is not small enough to be used a small parameter needed by the gyrokinetic ordering (here ρi is the gyro-radius of ions and L is the scale length of density profile). In this case, the fully kinetic ion model may be useful. Our model uses an implicit scheme to suppress high-frequency compressional Alfven waves and waves associated with the gyro-motion of ions. The ion orbits are advanced by using the well-known Boris scheme, which reproduces correct drift-motion even with large time-step comparable to the ion gyro-period. The field equation in this model is Ampere's law with the magnetic field eliminated by using an implicit scheme of Faraday's law. The current contributed by ions are computed by using an implicit δf method. A flux tube approximation is adopted, which makes the field equation much easier to solve. Numerical results of electromagnetic ITG obtained from this model will be presented and compared with the gyrokinetic results. This work is supported by U.S. Department of Energy, Office of Fusion Energy Sciences under Award No. DE-SC0008801.
Multiscale Full Kinetics as an Alternative to Gyrokinetics
Parker, Scott
2017-10-01
Gyrokinetics has been extremely successful for modeling low frequency well-magnetized plasmas. However, for many plasmas, the expansion parameters in gyrokinetic theory are not so small. Until now, gyrokinetics was the only useful kinetic simulation model available for low frequency and weakly unstable plasmas even when its validity was questionable. Here, we report a new simulation model with full kinetic ions (Lorentz force dynamics) using implicit multi-scale techniques. This is the first six-dimensional model to accurately capture low-frequency physics, including finite Larmor radius (FLR) effects and weak gradient drive drift wave-type instabilities, operating comfortably within domain of gyrokinetics. Such a model allows for verification of gyrokinetics and can help identify the relative importance of higher order terms in gyrokinetic theory. Here we present full kinetic simulations of the toroidal ion-temperature-gradient (ITG) instability in tokamak plasma geometry. We will discuss the orbit averaging and sub-cycling techniques as well as the implicit variational integrator for the particle trajectories necessary to preserve adiabatic invariants. Results comparing the full kinetic model with gyrokinetics are reported. In slab geometry, excellent agreement is obtained linearly and nonlinearly including full FLR effects. High-frequency Ion Bernstein waves, which are present in the full kinetic model can easily be suppressed with the implicit time advance while maintaining FLR effects. The fully kinetic toroidal model uses field-line-following coordinates for the field quantities providing well-resolved field-aligned mode structure. Benchmarks with gyrokinetics within the domain of validity of gyrokinetics show excellent agreement. Nonlinear ITG simulations in slab geometry with both gyrokinetics and full kinetics will be compared in more marginal steep gradient regimes. Collaborators: B. Sturdevant, M. Miecnikowski, Y. Chen, Y. Hu. Work supported by the U
Kinetic hysteresis in collagen folding.
Mizuno, Kazunori; Boudko, Sergei P; Engel, Jürgen; Bächinger, Hans Peter
2010-06-16
The triple helix of collagen shows a steep unfolding transition upon heating, whereas less steep and more gradual refolding is observed upon cooling. The shape of the hysteresis loop depends on the rate of temperature change as well as the peptide concentration. Experimental heating and cooling rates are usually much faster than rates of unfolding and refolding. In this work, collagen model peptides were used to study hysteresis quantitatively. Their unfolding and refolding profiles were recorded at different heating and cooling rates, and at different peptide concentrations. Data were fitted assuming kinetic mechanisms in which three chains combine to a helix with or without an intermediate that acts as a nucleus. A quantitative fit was achieved with the same kinetic model for the forward and backward reactions. Transitions of exogenously trimerized collagen models were also analyzed with a simplified kinetic mechanism. It follows that true equilibrium transitions can only be measured at high concentrations of polypeptide chains with slow scanning rates, for example, 0.1 degrees C/h at 0.25 mM peptide concentration of (Gly-Pro-Pro)(10). (Gly-Pro-4(R)Hyp)(10) folds approximately 2000 times faster than (Gly-Pro-Pro)(10). This was explained by a more stable nucleus, whereas the rate of propagation was almost equal. The analysis presented here can be used to derive kinetic and thermodynamic data for collagenous and other systems with kinetically controlled hysteresis. (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.
The Role of Kinetic Instabilities in the Collisionless Turbulent Dynamo
St-Onge, D. A.; Kunz, M. W.
2017-10-01
Conservation of the first adiabatic invariant μ in a magnetized, collisionless plasma precludes turbulent amplification of the magnetic field. This is because any increase in magnetic-field strength would adiabatically increase the perpendicular pressure, whose growth is stringently limited by the finite free energy in the system. A mechanism is then needed to break μ conservation in order to enable the amplification of a weak, primordial seed magnetic field to dynamically important strengths. Conveniently, amplification of the magnetic field in a high-beta plasma leads to pressure anisotropies large enough to trigger kinetic instabilities at ion-Larmor scales (e.g., firehose, mirror). These instabilities saturate by causing anomalous scattering of particles, breaking μ conservation. This interplay between magnetic-field growth and kinetic instabilities adds a new layer of complexity to the more conventional (and much better understood) magnetohydrodynamic turbulent dynamo. Using self-consistent hybrid-kinetic, particle-in-cell simulations, we investigate the impact of these kinetic instabilities on the turbulent dynamo in a collisionless plasma, with a particular focus on how kinetic effects enable the amplification of magnetic fields and modify their structure. This work was supported by U.S. DOE contract DE-AC02-09CH11466.
Kinetic Uptake Studies of Powdered Materials in Solution
Directory of Open Access Journals (Sweden)
Mohamed H. Mohamed
2015-06-01
Full Text Available Challenges exist for the study of time dependent sorption processes for heterogeneous systems, especially in the case of dispersed nanomaterials in solvents or solutions because they are not well suited to conventional batch kinetic experiments. In this study, a comparison of batch versus a one-pot setup in two variable configurations was evaluated for the study of uptake kinetics in heterogeneous (solid/solution systems: (i conventional batch method; (ii one-pot system with dispersed adsorbent in solution with a semi-permeable barrier (filter paper or dialysis tubing for in situ sampling; and (iii one-pot system with an adsorbent confined in a semi-permeable barrier (dialysis tubing or filter paper barrier with ex situ sampling. The sorbent systems evaluated herein include several cyclodextrin-based polyurethane materials with two types of phenolic dyes: p-nitrophenol and phenolphthalein. The one-pot kinetics method with in situ (Method ii or ex situ (Method iii sampling described herein offers significant advantages for the study of heterogeneous sorption kinetics of highly dispersed sorbent materials with particles sizes across a range of dimensions from the micron to nanometer scale. The method described herein will contribute positively to the development of advanced studies for heterogeneous sorption processes where an assessment of the relative uptake properties is required at different experimental conditions. The results of this study will be advantageous for the study of nanomaterials with significant benefits over batch kinetic studies for a wide range of heterogeneous sorption processes.
Bridging the fluid-kinetic gap with implicit particle methods
Amaya, Jorge; Bacchini, Fabio; Innocenti, Maria Elena; Jiang, Wei; Olshevsky, Vyacheslav; Lapenta, Giovanni
2015-11-01
Plasmas have intrinsic kinetic scales determined by the response of electrons and ions. The kinetic scales determine the finest scales that are to be expected in a plasma. However, the intrinsic scales are tiny compared with the system scales of interest in most situations where a fluid approach is more efficient. When computers will be able to resolve all scales for the problems of interest now, we will no longer be interested in them and we will be attempting much bigger and more challenging problems. There is now and there always will be a grand canyon between the scales we can resolve with the supercomputers available and the system sizes we want to consider. Mathematics needs to be called into action to lay a bridge over this grand canyon. We consider two pontifex methods: the implicit method and the multi level-multi domain method. Our most recent developments will be described and their properties of stability, accuracy and ability to resolve the different characteristics will be discussed. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Quantum kinetic theories in degenerate plasmas
Brodin, Gert; Ekman, Robin; Zamanian, Jens
2017-01-01
In this review we give an overview of the recent work on quantum kinetic theories of plasmas. We focus, in particular, on the case where the electrons are fully degenerate. For such systems, perturbation methods using the distribution function can be problematic. Instead we present a model that considers the dynamics of the Fermi surface. The advantage of this model is that, even though the value of the distribution function can be greatly perturbed outside the equilibrium Fermi surface, deformation of the Fermi surface is small up to very large amplitudes. Next, we investigate the short-scale dynamics for which the Wigner-Moyal equation replaces the Vlasov equation. In particular, we study wave-particle interaction, and deduce that new types of wave damping can occur due to the simultaneous absorption (or emission) of multiple wave quanta. Finally, we consider exchange effects within a quantum kinetic formalism to find a model that is more accurate than those using exchange potentials from density functional theory. We deduce the exchange corrections to the dispersion relations for Langmuir and ion-acoustic waves. In comparison to results based on exchange potentials deduced from density functional theory we find that the latter models are reasonably accurate for Langmuir waves, but rather inaccurate for ion acoustic waves.
Filtration kinetics of chitosan separation by electrofiltration.
Gözke, Gözde; Kirschhöfer, Frank; Heissler, Stefan; Trutnau, Mirko; Brenner-Weiss, Gerald; Ondruschka, Jelka; Obst, Ursula; Posten, Clemens
2012-02-01
Downstream processing of chitosan requires several technological steps that contribute to the total production costs. Precipitation and especially evaporation are energy-consuming processes, resulting in higher costs and limiting industrial scale production. This study investigated the filtration kinetics of chitosan derived from cell walls of fungi and from exoskeletons of arthropods by electrofiltration, an alternative method, thus reducing the downstream processing steps and costs. Experiments with different voltages and pressures were conducted in order to demonstrate the effect of both parameters on filtration kinetics. The concentration of the biopolymer was obtained by the average factor of 40 by applying an electric field of 4 V/mm and pressure of 4 bars. A series of analytical experiments demonstrated the lack of structural and functional changes in chitosan molecules after electrofiltration. These results, combined with the reduction of energy and processing time, define the investigated method as a promising downstream step in the chitosan production technology. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Robustness Analysis of Kinetic Structures
DEFF Research Database (Denmark)
Kirkegaard, Poul Henning; Sørensen, John Dalsgaard
2009-01-01
The present paper considers robustness of kinetic structures. Robustness of structures has obtained a renewed interest due to a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. Especially for these types of structural syst...... systems, it is of interest to investigate how robust the structures are, or what happens if a structural element is added to or removed from the original structure. The present paper discusses this issue for kinetic structures in architecture.......The present paper considers robustness of kinetic structures. Robustness of structures has obtained a renewed interest due to a much more frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure. Especially for these types of structural...
Phosphate kinetic models in hemodialysis
DEFF Research Database (Denmark)
Laursen, Sisse Heiden; Vestergaard, Peter; Hejlesen, Ole K.
2018-01-01
BACKGROUND: Understanding phosphate kinetics in dialysis patients is important for the prevention of hyperphosphatemia and related complications. One approach to gain new insights into phosphate behavior is physiologic modeling. Various models that describe and quantify intra- and/or interdialytic...... phosphate kinetics have been proposed, but there is a dearth of comprehensive comparisons of the available models. The objective of this analysis was to provide a systematic review of existing published models of phosphate metabolism in the setting of maintenance hemodialysis therapy. STUDY DESIGN......: Systematic review. SETTING & POPULATION: Hemodialysis patients. SELECTION CRITERIA FOR STUDIES: Studies published in peer-reviewed journals in English about phosphate kinetic modeling in the setting of hemodialysis therapy. PREDICTOR: Modeling equations from specific reviewed studies. OUTCOMES: Changes...
Selected readings in chemical kinetics
Back, Margaret H
2013-01-01
Selected Readings in Chemical Kinetics covers excerpts from 12 papers in the field of general and gas-phase kinetics. The book discusses papers on the laws of connexion between the conditions of a chemical change and its amount; on the reaction velocity of the inversion of the cane sugar by acids; and the calculation in absolute measure of velocity constants and equilibrium constants in gaseous systems. The text then tackles papers on simple gas reactions; on the absolute rate of reactions in condensed phases; on the radiation theory of chemical action; and on the theory of unimolecular reacti
Chemical kinetics and combustion modeling
Energy Technology Data Exchange (ETDEWEB)
Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)
1993-12-01
The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.
Chemical kinetics and reaction dynamics
Houston, Paul L
2006-01-01
This text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. It features solutions to selected problems, with separate sections and appendices that cover more technical applications.Each chapter is self-contained and features an introduction that identifies its basic goals, their significance, and a general plan for their achievement. This text's important aims are to demonstrate that the basic kinetic principles are essential to the solution of modern chemical problems, and to show how the underlying qu
Non-kinetic capabilities: complementing the kinetic prevalence to targeting
Ducheine, P.A.L.; Ducheine, P.A.L.; Schmitt, M.N.; Osinga, F.P.B.
2016-01-01
Targeting is used in military doctrine to describe a military operational way, using (military) means to influence a target (or addressee) in order to achieve designated political and/or military goals. The four factors italicized are used to analyse non-kinetic targeting, thereby complementing our
Non-kinetic capabilities: complementing the kinetic prevalence to targeting
Ducheine, P.
2014-01-01
Targeting is used in military doctrine to describe a military operational way, using (military) means to influence a target (or addressee) in order to achieve designated political and/or military goals. The four factors italicized are used to analyse non-kinetic targeting, complementing our
Stoy, Paul C; Quaife, Tristan
2015-01-01
Upscaling ecological information to larger scales in space and downscaling remote sensing observations or model simulations to finer scales remain grand challenges in Earth system science. Downscaling often involves inferring subgrid information from coarse-scale data, and such ill-posed problems are classically addressed using regularization. Here, we apply two-dimensional Tikhonov Regularization (2DTR) to simulate subgrid surface patterns for ecological applications. Specifically, we test the ability of 2DTR to simulate the spatial statistics of high-resolution (4 m) remote sensing observations of the normalized difference vegetation index (NDVI) in a tundra landscape. We find that the 2DTR approach as applied here can capture the major mode of spatial variability of the high-resolution information, but not multiple modes of spatial variability, and that the Lagrange multiplier (γ) used to impose the condition of smoothness across space is related to the range of the experimental semivariogram. We used observed and 2DTR-simulated maps of NDVI to estimate landscape-level leaf area index (LAI) and gross primary productivity (GPP). NDVI maps simulated using a γ value that approximates the range of observed NDVI result in a landscape-level GPP estimate that differs by ca 2% from those created using observed NDVI. Following findings that GPP per unit LAI is lower near vegetation patch edges, we simulated vegetation patch edges using multiple approaches and found that simulated GPP declined by up to 12% as a result. 2DTR can generate random landscapes rapidly and can be applied to disaggregate ecological information and compare of spatial observations against simulated landscapes.
M. T. Kiefer; S. Zhong; W. E. Heilman; J. J. Charney; X. Bian
2013-01-01
Efforts to develop a canopy flow modeling system based on the Advanced Regional Prediction System (ARPS) model are discussed. The standard version of ARPS is modified to account for the effect of drag forces on mean and turbulent flow through a vegetation canopy, via production and sink terms in the momentum and subgrid-scale turbulent kinetic energy (TKE) equations....
Elastohydrodynamics and kinetics of protein patterning in the immunological synapse
Carlson, Andreas
2015-01-01
The cellular basis for the adaptive immune response during antigen recognition relies on a specialized protein interface known as the immunological synapse (IS). Understanding the biophysical basis for protein patterning by deciphering the quantitative rules for their formation and motion is an important aspect of characterizing immune cell recognition and thence the rules for immune system activation. We propose a minimal mathematical model for the physical basis of membrane protein patterning in the IS, which encompass membrane mechanics, protein binding kinetics and motion, and fluid flow in the synaptic cleft. Our theory leads to simple predictions for the spatial and temporal scales of protein cluster formation, growth and arrest as a function of membrane stiffness, rigidity and kinetics of the adhesive proteins, and the fluid in the synaptic cleft. Numerical simulations complement these scaling laws by quantifying the nucleation, growth and stabilization of proteins domains on the size of the cell. Dire...
National Research Council Canada - National Science Library
Yifan Nie; Chaoping Liang; Pil-Ryung Cha; Luigi Colombo; Robert M Wallace; Kyeongjae Cho
2017-01-01
.... Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW...
Kinetic energy equations for the average-passage equation system
Johnson, Richard W.; Adamczyk, John J.
1989-01-01
Important kinetic energy equations derived from the average-passage equation sets are documented, with a view to their interrelationships. These kinetic equations may be used for closing the average-passage equations. The turbulent kinetic energy transport equation used is formed by subtracting the mean kinetic energy equation from the averaged total instantaneous kinetic energy equation. The aperiodic kinetic energy equation, averaged steady kinetic energy equation, averaged unsteady kinetic energy equation, and periodic kinetic energy equation, are also treated.
Bicarbonate kinetics in Indian males
Indian Academy of Sciences (India)
We have studied the recovery of tracer-labelled bicarbonate using a bolus administration model, and further characterized kinetics of bicarbonate using a three-compartment model, to assess which compartmental fluxes changed during the change from a fasted state to fed state. Recovery of bicarbonate was lower at 69% ...
An equilibrium and kinetic modeling
African Journals Online (AJOL)
SERVER
2007-06-18
Jun 18, 2007 ... The Langmuir and Freundlich adsorption models fitted well with the equilibrium data of the process studied. ... followed the first order rate expression. Key words: Penicillin-G wastewater, Phanerochate chrysosporium, equilibrium, kinetic study. ... Ammonia-nitrogen (mg/l). 300 - 500. Total phosphate (mg/l).
KINETIC SPECTROPHOTOMETRIC DETERMINATION OF SOME ...
African Journals Online (AJOL)
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(KMnO4) in alkaline medium (NaOH). The intensity of the color was increased with time and therefore, a kinetically based method was developed for the spectrophotometric determination of these drugs in pharmaceutical formulations. The absorbance of the oxidation product remains stable for at least 8.0 hours.
Chemical kinetics on extrasolar planets.
Moses, Julianne I
2014-04-28
Chemical kinetics plays an important role in controlling the atmospheric composition of all planetary atmospheres, including those of extrasolar planets. For the hottest exoplanets, the composition can closely follow thermochemical-equilibrium predictions, at least in the visible and infrared photosphere at dayside (eclipse) conditions. However, for atmospheric temperatures approximately planets.
Robustness Analysis of Kinetic Structures
DEFF Research Database (Denmark)
Kirkegaard, Poul Henning; Sørensen, John Dalsgaard
2009-01-01
Kinetic structures in architecture follows a new trend which is emerging in responsive architecture coined by Nicholas Negroponte when he proposed that architecture may benefit from the integration of computing power into built spaces and structures, and that better performing, more rational...
DEFF Research Database (Denmark)
Villadsen, John
2015-01-01
his chapter predicts the specific rates of reaction by means of a mathematical expression, the kinetics of the reaction. This expression can be derived through a mechanistic interpretation of an enzymatically catalyzed reaction, but it is essentially of empirical nature for cell reactions. The mo...
Kinetics of borided gear steels
Indian Academy of Sciences (India)
source used, boriding temperature, treatment time, and properties of the borided material (Sahin. & Meric 2002 ... The boriding heat treatment was carried out in solid medium containing an Ekabor-II ..... 2007 Growth kinetics of boride layers on iron-chromium alloys and their dry abrasive wear resistance,. Materials Science ...
Solving Simple Kinetics without Integrals
de la Pen~a, Lisandro Herna´ndez
2016-01-01
The solution of simple kinetic equations is analyzed without referencing any topic from differential equations or integral calculus. Guided by the physical meaning of the rate equation, a systematic procedure is used to generate an approximate solution that converges uniformly to the exact solution in the case of zero, first, and second order…
Thermodynamic basis for cluster kinetics
DEFF Research Database (Denmark)
Hu, Lina; Bian, Xiufang; Qin, Xubo
2006-01-01
Due to the inaccessibility of the supercooled region of marginal metallic glasses (MMGs) within the experimental time window, we study the cluster kinetics above the liquidus temperature, Tl, to acquire information on the fragility of the MMG systems. Thermodynamic basis for the stability...
Superconductivity by kinetic energy saving?
Van der Marel, D; Molegraaf, HJA; Presura, C; Santoso, [No Value; Hewson, AC; Zlatic,
2003-01-01
A brief introduction is given in the generic microscopic framework of superconductivity. The consequences for the temperature dependence of the kinetic energy, and the correlation energy are discussed for two cases: The BCS scenario and the non-Fermi liquid scenario. A quantitative comparison is
Deuterium Exchange Kinetics by NMR.
Roper, G. C.
1985-01-01
Describes a physical chemistry experiment which allows such concepts as kinetics, catalysis, isotope shifts, coupling constants, and the use of nuclear magnetic resonance (NMR) for quantitative work to be covered in the same exercise. Background information, experimental procedures used, and typical results obtained are included. (JN)
Ignatyev, Yu G
2011-01-01
Kinetic equations for ultrarelativistic particles with due account of gravitational interactions with massive particles in the Robertson-Walker universe are obtained. On the basis of an exact solution of the kinetic equations thus obtained, a conclusion is made as to the high degree of the uniformity of the relict radiation on scales with are less than $10'$.
Kinetic start-up performance of two large treatment plants for nutrient removal
DEFF Research Database (Denmark)
Haarbo, A.; Harremoës, Poul; Thirsing, C.
2001-01-01
of the start-up of the two full-scale plants with the main emphasis laid on the kinetic performance in relation to the information achieved from the pilot tests. The results showed that the start-up of the full scale plants proceeded with great accuracy as expected from the investigations. Accordingly...
Kinetic investigation of wood pyrolysis
Energy Technology Data Exchange (ETDEWEB)
Thurner, F.; Mann, U.; Beck, S. R.
1980-06-01
The objective of this investigation was to determine the kinetics of the primary reactions of wood pyrolysis. A new experimental method was developed which enabled us to measure the rate of gas, tar, and char production while taking into account the temperature variations during the wood heating up. The experimental method developed did not require any sophisticated instruments. It facilitated the collection of gas, tar and residue (unreacted wood and char) as well as accurate measurement of the temperature inside the wood sample. Expressions relating the kinetic parameters to the measured variables were derived. The pyrolysis kinetics was investigated in the range of 300 to 400/sup 0/C at atmospheric pressure and under nitrogen atmosphere. Reaction temperature and mass fractions of gas, tar, and residue were measured as a function of time. Assuming first-order reactions, the kinetic parameters were determined using differential method. The measured activation energies of wood pyrolysis to gas, tar, and char were 88.6, 112.7, and 106.5 kJ/mole, respectively. These kinetic data were then used to predict the yield of the various pyrolysis products. It was found that the best prediction was obtained when an integral-mean temperature obtained from the temperature-time curve was used as reaction temperature. The pyrolysis products were analyzed to investigate the influence of the pyrolysis conditions on the composition. The gas consisted mainly of carbon dioxide, carbon monoxide, oxygen, and C/sub 3//sup +/-compounds. The gas composition depended on reaction time as well as reactor temperature. The tar analysis indicated that the tar consisted of about seven compounds. Its major compound was believed to be levoglucosan. Elemental analysis for the char showed that the carbon content increased with increasing temperature.
Jianguo Wu; Harbin Li
2006-01-01
The relationship between pattern and process is of great interest in all natural and social sciences, and scale is an integral part of this relationship. It is now well documented that biophysical and socioeconomic patterns and processes operate on a wide range of spatial and temporal scales. In particular, the scale multiplicity and scale dependence of pattern,...
Directory of Open Access Journals (Sweden)
B. D. Stocker
2014-12-01
TOPMODEL (DYPTOP, which predicts the extent of inundation based on a computationally efficient TOPMODEL implementation. This approach rests on an empirical, grid-cell-specific relationship between the mean soil water balance and the flooded area. DYPTOP combines the simulated inundation extent and its temporal persistency with criteria for the ecosystem water balance and the modelled peatland-specific soil carbon balance to predict the global distribution of peatlands. We apply DYPTOP in combination with the LPX-Bern DGVM and benchmark the global-scale distribution, extent, and seasonality of inundation against satellite data. DYPTOP successfully predicts the spatial distribution and extent of wetlands and major boreal and tropical peatland complexes and reveals the governing limitations to peatland occurrence across the globe. Peatlands covering large boreal lowlands are reproduced only when accounting for a positive feedback induced by the enhanced mean soil water holding capacity in peatland-dominated regions. DYPTOP is designed to minimize input data requirements, optimizes computational efficiency and allows for a modular adoption in Earth system models.
Development of Multi-Scale Temporal Coupling Methods for XGC
Sturdevant, Benjamin; Parker, Scott; Hager, Robert; Chang, Choong-Seock; Dominski, Julien; Ku, Seung-Hoe
2017-10-01
The development of multi-scale time integration methods for XGC is reported, including a recent implementation of an equation-free algorithm for XGCa. In this work, XGCa is used to evolve a 4D distribution function over short time intervals. The distribution function is then restricted to a set of low-order fluid moments, which are projected over a large time step. Finally, the fluid moments are transformed back to a fine-scale 4D distribution function to restart the simulation at the next time step. By enabling the use of a time step size much larger than in standard PIC methods, this algorithm has promise for large computational savings in transport time scale simulations. For the tokamak edge, however, the use of low-order fluid moments is inadequate, since the distribution function can be far from Maxwellian. In this case, coupling between a fine-scale kinetic code and a coarse-scale kinetic code is of interest. A key tool for accurate kinetic-kinetic coupling is particle resampling. Recent methods for particle resampling have been developed which accurately preserve low-order velocity moments and local features of a kinetic distribution function. We include plans to further develop this work for kinetic-kinetic coupling.
Some Aspects of Extended Kinetic Equation
Directory of Open Access Journals (Sweden)
Dilip Kumar
2015-09-01
Full Text Available Motivated by the pathway model of Mathai introduced in 2005 [Linear Algebra and Its Applications, 396, 317–328] we extend the standard kinetic equations. Connection of the extended kinetic equation with fractional calculus operator is established. The solution of the general form of the fractional kinetic equation is obtained through Laplace transform. The results for the standard kinetic equation are obtained as the limiting case.
Holographic kinetic k-essence model
Energy Technology Data Exchange (ETDEWEB)
Cruz, Norman [Departamento de Fisica, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: ncruz@lauca.usach.cl; Gonzalez-Diaz, Pedro F.; Rozas-Fernandez, Alberto [Colina de los Chopos, Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)], E-mail: a.rozas@cfmac.csic.es; Sanchez, Guillermo [Departamento de Matematica y Ciencia de la Computacion, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: gsanchez@usach.cl
2009-08-31
We consider a connection between the holographic dark energy density and the kinetic k-essence energy density in a flat FRW universe. With the choice c{>=}1, the holographic dark energy can be described by a kinetic k-essence scalar field in a certain way. In this Letter we show this kinetic k-essential description of the holographic dark energy with c{>=}1 and reconstruct the kinetic k-essence function F(X)
Modeling the kinetics of vulcanization polydienes
V. I. Molchanov; O. V. Karmanova; S. G. Tikhomirov
2013-01-01
A model of vulcanization kinetics, which allows describing the kinetic curves of any form and on the basis of economical laboratory experiment analytically evaluate the kinetics of isothermal curing was proposed. In studying the kinetics of vulcanization, we assumed that the individual stages of the vulcanization process differ significantly speed and to determine the parameters on reometric curve isolated several areas. It allows to describe the process of a set of simple coupled first and s...
Modeling the kinetics of vulcanization polydienes
Directory of Open Access Journals (Sweden)
V. I. Molchanov
2013-01-01
Full Text Available A model of vulcanization kinetics, which allows describing the kinetic curves of any form and on the basis of economical laboratory experiment analytically evaluate the kinetics of isothermal curing was proposed. In studying the kinetics of vulcanization, we assumed that the individual stages of the vulcanization process differ significantly speed and to determine the parameters on reometric curve isolated several areas. It allows to describe the process of a set of simple coupled first and second order vulcanization reactions.
Suppression of phase mixing in drift-kinetic plasma turbulence
Parker, J T; Schekochihin, A A; Dellar, P J
2016-01-01
Transfer of free energy from large to small velocity-space scales by phase mixing leads to Landau damping in a linear plasma. In a turbulent drift-kinetic plasma, this transfer is statistically nearly canceled by an inverse transfer from small to large velocity-space scales due to "anti-phase-mixing" modes excited by a stochastic form of plasma echo. Fluid moments (density, velocity, temperature) are thus approximately energetically isolated from the higher moments of the distribution function, so phase mixing is ineffective as a dissipation mechanism when the plasma collisionality is small.
Transient state kinetics tutorial using the kinetics simulation program, KINSIM.
Wachsstock, D.H.; Pollard, T. D.
1994-01-01
This article provides an introduction to a computer tutorial on transient state kinetics. The tutorial uses our Macintosh version of the computer program, KINSIM, that calculates the time course of reactions. KINSIM is also available for other popular computers. This program allows even those investigators not mathematically inclined to evaluate the rate constants for the transitions between the intermediates in any reaction mechanism. These rate constants are one of the insights that are ess...
Kinetic modelling of enzymatic starch hydrolysis
Bednarska, K.A.
2015-01-01
Kinetic modelling of enzymatic starch hydrolysis – a summary K.A. Bednarska The dissertation entitled ‘Kinetic modelling of enzymatic starch hydrolysis’ describes the enzymatic hydrolysis and kinetic modelling of liquefaction and saccharification of wheat starch.
Kinetical foundations of non-conventional statistics
Kaniadakis, G.; Quarati, P.; Scarfone, A. M.
2002-03-01
After considering the kinetical interaction principle (KIP) introduced by Kaniadakis (Physica A 296 (2001) 405), we study in the Boltzmann picture, the evolution equation and the H-theorem for non-extensive systems. The q-kinetics and the κ-kinetics are studied in detail starting from the most general non-linear Boltzmann equation compatible with the KIP.
Kinetical Foundations of Non Conventional Statistics
Kaniadakis, G.; Quarati, P.; Scarfone, A. M.
2001-01-01
After considering the kinetical interaction principle (KIP) introduced in ref. Physica A {\\bf296}, 405 (2001), we study in the Boltzmann picture, the evolution equation and the H-theorem for non extensive systems. The $q$-kinetics and the $\\kappa$-kinetics are studied in detail starting from the most general non linear Boltzmann equation compatible with the KIP.
Erbium hydride thermal desorption : controlling kinetics.
Energy Technology Data Exchange (ETDEWEB)
Ferrizz, Robert Matthew
2007-08-01
Thermal desorption spectroscopy (TDS) is used to study the decomposition kinetics of erbium hydride thin films. The TDS results presented in this report show that hydride film processing parameters directly impact thermal stability. Issues to be addressed include desorption kinetics for dihydrides and trihydrides, and the effect of film growth parameters, loading parameters, and substrate selection on desorption kinetics.
Kinetics of yttrium oxide carbochlorination
Energy Technology Data Exchange (ETDEWEB)
Gaviria, J.P., E-mail: gaviriaj@cab.cnea.gov.ar [Division Cinetica Quimica - Complejo Tecnologico Pilcaniyeu - Centro Atomico Bariloche - Comision Nacional de Energia Atomica, Av. Bustillo km 9500 (8400), S.C. de Bariloche, Rio Negro (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Fouga, G.G. [Division Cinetica Quimica - Complejo Tecnologico Pilcaniyeu - Centro Atomico Bariloche - Comision Nacional de Energia Atomica, Av. Bustillo km 9500 (8400), S.C. de Bariloche, Rio Negro (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Bohe, A.E. [Division Cinetica Quimica - Complejo Tecnologico Pilcaniyeu - Centro Atomico Bariloche - Comision Nacional de Energia Atomica, Av. Bustillo km 9500 (8400), S.C. de Bariloche, Rio Negro (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Centro Regional Universitario Bariloche - Universidad Nacional del Comahue (Argentina)
2011-04-20
Research highlights: {yields} Chlorination kinetics of Y{sub 2}O{sub 3}-C system was studied by thermogravimetry. {yields} The influence of carbon content, flow rate, sample mass and pCl{sub 2} were evaluated. {yields} Reaction proceeds through three successive stages until the formation of YCl{sub 3}(l). {yields}STAGE I is the formation of YOCl(s) and is under chemical control for T < 700 {sup o}C. {yields}STAGE I follows a nucleation and growth model. Kinetics parameters were obtained. - Abstract: The chlorination kinetics of the Y{sub 2}O{sub 3}-sucrose carbon system was studied by thermogravimetry. This work is a continuation of a previous one in which the reaction stages and the stoichiometry of each reaction have been determined. The influence of carbon content, total flow rate, sample initial mass and chlorine partial pressure was evaluated. The effect of carbon content on the reactive mixture was studied between 6.7 and 70% (carbon mass/total mass). The results showed that the reaction rate of each stage is strongly increased as the carbon content increases and the range of occurrence of the stages depends on the amount of carbon in the solid reactive mixture. The formation reaction of YOCl (STAGE I) is chemically controlled for temperatures lower than 700 {sup o}C with average effective activation energies of 165 {+-} 6 and 152 {+-} 7 kJ/mol for 8.7 and 16.7%C, respectively. The formation of the YOCl follows a nucleation and growth mechanism, with a combination of continuous nucleation and site saturation, and anisotropic growth controlled by diffusion. The kinetics of STAGE I can be expressed by the following global rate equation that includes the variables analyzed: (d{alpha})/(dt) =k{sub 0}Bexp(-(Ea)/(R{sub g}T) )pCl{sub 2}{l_brace}n(1-{alpha})[-ln(1-{alpha})]{r_brace}{sup (n-1)/n} where k{sub 0}B = 1.9 x 10{sup 4}, n = 1.20 for 8.7%C, and k{sub 0}B = 8.4 x 10{sup 3}, n = 1.14 for 16.7%C. STAGES II and III correspond to the YOCl carbochlorination to
Che, H.; Goldstein, M. L.; Vinas, A. F.
2014-01-01
The observed steep kinetic scale turbulence spectrum in the solar wind raises the question of how that turbulence originates. Observations of keV energetic electrons during solar quiet time suggest them as a possible source of free energy to drive kinetic turbulence. Using particle-in-cell simulations, we explore how the free energy released by an electron two-stream instability drives Weibel-like electromagnetic waves that excite wave-wave interactions. Consequently, both kinetic Alfvénic and whistler turbulence are excited that evolve through inverse and forward magnetic energy cascades.
Reduced and Validated Kinetic Mechanisms for Hydrogen-CO-sir Combustion in Gas Turbines
Energy Technology Data Exchange (ETDEWEB)
Yiguang Ju; Frederick Dryer
2009-02-07
Rigorous experimental, theoretical, and numerical investigation of various issues relevant to the development of reduced, validated kinetic mechanisms for synthetic gas combustion in gas turbines was carried out - including the construction of new radiation models for combusting flows, improvement of flame speed measurement techniques, measurements and chemical kinetic analysis of H{sub 2}/CO/CO{sub 2}/O{sub 2}/diluent mixtures, revision of the H{sub 2}/O{sub 2} kinetic model to improve flame speed prediction capabilities, and development of a multi-time scale algorithm to improve computational efficiency in reacting flow simulations.
WAKES: Wavelet Adaptive Kinetic Evolution Solvers
Mardirian, Marine; Afeyan, Bedros; Larson, David
2016-10-01
We are developing a general capability to adaptively solve phase space evolution equations mixing particle and continuum techniques in an adaptive manner. The multi-scale approach is achieved using wavelet decompositions which allow phase space density estimation to occur with scale dependent increased accuracy and variable time stepping. Possible improvements on the SFK method of Larson are discussed, including the use of multiresolution analysis based Richardson-Lucy Iteration, adaptive step size control in explicit vs implicit approaches. Examples will be shown with KEEN waves and KEEPN (Kinetic Electrostatic Electron Positron Nonlinear) waves, which are the pair plasma generalization of the former, and have a much richer span of dynamical behavior. WAKES techniques are well suited for the study of driven and released nonlinear, non-stationary, self-organized structures in phase space which have no fluid, limit nor a linear limit, and yet remain undamped and coherent well past the drive period. The work reported here is based on the Vlasov-Poisson model of plasma dynamics. Work supported by a Grant from the AFOSR.
Kinetic Quantum Theory of Gravity
DeAquino, F
2002-01-01
Gravity is here quantized starting from the generalization of the action function. This leads to an equation of correlation between gravitational and inertial masses, which depends on the particle's kinetic energy. We show that there is a reaffirmation of the strong equivalence principle and consequently the Einstein's equations are preserved. In fact such equations are deduced here directly from this kinetic approach to Gravity. Moreover, we have obtained a generalized equation for inertial forces, which incorporates the Mach's principle into Gravitation. Also, we have deduced the equation of Entropy; the Hamiltonian for a particle in an electromagnetic field and the reciprocal fine structure constant. It is possible to deduce the expression of the Casimir force and also to explain the Inflation Period and the Missing Matter without assuming the existence of vacuum fluctuations. This new approach for Gravity will allow us to understand some crucial matters in Cosmology.
Kinetic Quantum Theory of Gravity
DeAquino, F
2002-01-01
Starting from the action function we have derived a theoretical background that leads to quantization of gravity and the deduction of a correlation between the gravitational and inertial masses, which depends on the kinetic momentum of the particle. We show that there is a reaffirmation of the strong equivalence principle and consequently the Einstein's equations are preserved. In fact such equations are deduced here directly from this kinetic approach to Gravity. Moreover, we have obtained a generalized equation for inertial forces, which incorporates the Mach's principle into Gravitation. Also, we have deduced the equation of Entropy; the Hamiltonian for a particle in an electromagnetic field and the reciprocal fine structure constant. It is possible to deduce the expression of the Casimir force and also to explain the Inflation Period and the Missing Matter without assuming the existence of vacuum fluctuations. This new approach for Gravity will allow us to understand some crucial matters in Cosmology.
Kinetic approach to relativistic dissipation
Gabbana, A.; Mendoza, M.; Succi, S.; Tripiccione, R.
2017-08-01
Despite a long record of intense effort, the basic mechanisms by which dissipation emerges from the microscopic dynamics of a relativistic fluid still elude complete understanding. In particular, several details must still be finalized in the pathway from kinetic theory to hydrodynamics mainly in the derivation of the values of the transport coefficients. In this paper, we approach the problem by matching data from lattice-kinetic simulations with analytical predictions. Our numerical results provide neat evidence in favor of the Chapman-Enskog [The Mathematical Theory of Non-Uniform Gases, 3rd ed. (Cambridge University Press, Cambridge, U.K., 1970)] procedure as suggested by recent theoretical analyses along with qualitative hints at the basic reasons why the Chapman-Enskog expansion might be better suited than Grad's method [Commun. Pure Appl. Math. 2, 331 (1949), 10.1002/cpa.3160020403] to capture the emergence of dissipative effects in relativistic fluids.
Morphogenesis of Kinetic Reciprocal Frames
DEFF Research Database (Denmark)
Parigi, Dario; Sassone, Mario
2011-01-01
Kinetic structures in civil engineering and architecture gained considerable more attention in the very recent years as a practical solution to face time dependant performances. Realized projects are mostly bridges, retractable roofs, while in architecture the trend follows the category of intera......Kinetic structures in civil engineering and architecture gained considerable more attention in the very recent years as a practical solution to face time dependant performances. Realized projects are mostly bridges, retractable roofs, while in architecture the trend follows the category...... (RF) were studied in the past as a practical solution to span distances with shorter elements. Leonardo da Vinci discovered interesting RF patterns and studied three dimensional arch structures for bridges. RF are generally defined as structures that forms closed circuits of forces, and where elements...
Art Engineering and Kinetic Art
Directory of Open Access Journals (Sweden)
Barış Yılmaz
2014-12-01
Full Text Available Performing an art, either by painting or by sculpturing, requires to be interdisciplinary. When an artist creates his/her work of art, the process he/she realizes is supported by different engineering disciplines. Therefore, especially modern artists need to understand engineering science and this results in transforming artists into engineers. Opportunities provided by technology and science enable artists to expand his/her vision and to improve his/her works. Especially kinetic art has become an approach that combines art with engineering. Kinetic art, which is nourished with varied disciplines, is an excellent example to prove that art is interdisciplinary and to show the relationship between artist/art and engineering.
Unfolding Kinetics of Egg Protein
Sharma, Dipti
2011-03-01
This study explores denaturing kinetics of egg white using high resolution calorimetric technique. Fresh egg was scanned fro heating and cooling to see the thermodynamics 10circ; C to 100circ; C at different heating ramp rates varying from 1 to 20circ; C/min. An endothermic peak was found on heating scan showing denaturing of protein which was found absent at the cooling indicating the absence of any residue after heating. The denature peak shifted towards higher temperature as ramp rate increases following Arrhenius behavior and shows an activated denaturing kinetics of the egg protein. This peak was also compared with the water to avoid water effects. Behavior of denaturing peak can be explained in terms of Arrhenius theory.
Enzyme kinetics: the whole picture reveals hidden meanings.
Pinto, Maria F; Estevinho, Berta N; Crespo, Rosa; Rocha, Fernando A; Damas, Ana M; Martins, Pedro M
2015-06-01
The methodology adopted by Michaelis and Menten in 1913 is still routinely used to characterize the catalytic power and selectivity of enzymes. These kinetic measurements must be performed soon after the purified enzyme is mixed with a large excess of substrate. Other time scales and solution compositions are no less physiologically relevant, but fall outside the range of applicability of the classical formalism. Here we show that the complete picture of an enzyme's mode of function is critically obscured by the limited scope of conventional kinetic analysis, even in the simplest case of a single active site without inhibition. This picture is now unveiled in a mathematically closed form that remains valid over the reaction time for all combinations of enzyme/substrate concentrations and rate constants. Algebraic simplicity is maintained in the new formalism when stationary reaction phases are considered. By achieving this century-old objective, the otherwise hidden role of the reversible binding step is revealed and atypical kinetic profiles are explained. Most singular kinetic behaviors are identified in a critical region of conditions that coincide with typical cell conditions. Because it is not covered by the Michaelis-Menten model, the critical region has been missed until now by low- and high-throughput screenings of new drugs. New possibilities are therefore raised for novel and once-promising inhibitors to therapeutically target enzymes. © 2015 FEBS.
Kinetics of enzymatic reactions in lipid membranes containing domains.
Zhdanov, Vladimir P; Höök, Fredrik
2015-03-06
An appreciable part of enzymes operating in vivo is associated with lipid membranes. The function of such enzymes can be influenced by the presence of domains containing proteins and/or composed of different lipids. The corresponding experimental model-system studies can be performed under well controlled conditions, e.g., on a planar supported lipid bilayer or surface-immobilized vesicles. To clarify what may happen in such systems, we propose general kinetic equations describing the enzyme-catalyzed substrate conversion occurring via the Michaelis-Menten (MM) mechanism on a membrane with domains which do not directly participate in reaction. For two generic situations when a relatively slow reaction takes place primarily in or outside domains, we take substrate saturation and lateral substrate-substrate interactions at domains into account and scrutinize the dependence of the reaction rate on the average substrate coverage. With increasing coverage, depending on the details, the reaction rate reaches saturation via an inflection point or monotonously as in the conventional MM case. In addition, we show analytically the types of reaction kinetics occurring primarily at domain boundaries. In the physically interesting situation when the domain growth is fast on the reaction time scale, the latter kinetics are far from conventional. The opposite situation when the reaction is fast and controlled by diffusion has been studied by using the Monte Carlo technique. The corresponding results indicate that the dependence of the reaction kinetics on the domain size may be weak.
Kinetic ELISA in Microfluidic Channels
Directory of Open Access Journals (Sweden)
Debashis Dutta
2011-06-01
Full Text Available In this article, we describe the kinetic ELISA of Blue Tongue and Epizootic Hemorrhagic Disease viral antibodies in microfluidic channels by monitoring the rate of generation of the enzyme reaction product under static conditions. It has been shown that this format of the immunoassay allows very reliable quantitation of the target species using inexpensive glass microchips and a standard epifluorescence microscope system coupled to a CCD camera. For the viral antibodies assayed here, the limit of detection (LOD for the analyte concentration in our microchips was established to be 3–5 times lower than that obtained on commercial microwell plates using a fiftieth of the sample volume and less than a third of the incubation time. Our analyses further show that when compared to the end-point ELISA format, the kinetic mode of this assay yields an improvement in the LOD by over an order of magnitude in microfluidic devices. This benefit is primarily realized as the observed variation in the background fluorescence (signal at the start of the enzyme reaction period was significantly larger than that in the rate of signal generation upon repeating these assays in different microchannels/microchips. Because the kinetic ELISA results depend only on the latter quantity, the noise level in them was substantially lower compared to that in its end-point counterpart in which the absolute fluorescence measurements are of greater significance. While a similar benefit was also recorded through implementation of kinetic ELISAs on the microwell platform, the improvement in LOD registered in that system was not as significant as was observed in the case of microfluidic assays.
Scale locality and the inertial range in compressible turbulence
Aluie, Hussein
2011-01-01
We use a coarse-graining approach to prove that inter-scale transfer of kinetic energy in compressible turbulence is dominated by local interactions. Locality here means that interactions between disparate scales decay at least as fast as a power-law function of the scale-disparity ratio. In particular, our results preclude transfer of kinetic energy from large-scales directly to dissipation scales, such as into shocks, in the limit of high Reynolds number turbulence as is commonly believed. The results hold in broad generality, at any Mach number, for any equation of state, and without the requirement of homogeneity or isotropy. The assumptions we make in our proofs on the scaling of velocity, pressure, and density structure functions are weak and enjoy compelling empirical support. Under a stronger assumption on pressure dilatation co-spectrum, we show that \\emph{mean} kinetic and internal energy budgets statistically decouple beyond a transitional "conversion" range. Our analysis demonstrates the existence...
Workshop on Human Activity at Scale in Earth System Models
Energy Technology Data Exchange (ETDEWEB)
Allen, Melissa R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Aziz, H. M. Abdul [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Coletti, Mark A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kennedy, Joseph H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Nair, Sujithkumar S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Omitaomu, Olufemi A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2017-01-26
Changing human activity within a geographical location may have significant influence on the global climate, but that activity must be parameterized in such a way as to allow these high-resolution sub-grid processes to affect global climate within that modeling framework. Additionally, we must have tools that provide decision support and inform local and regional policies regarding mitigation of and adaptation to climate change. The development of next-generation earth system models, that can produce actionable results with minimum uncertainties, depends on understanding global climate change and human activity interactions at policy implementation scales. Unfortunately, at best we currently have only limited schemes for relating high-resolution sectoral emissions to real-time weather, ultimately to become part of larger regions and well-mixed atmosphere. Moreover, even our understanding of meteorological processes at these scales is imperfect. This workshop addresses these shortcomings by providing a forum for discussion of what we know about these processes, what we can model, where we have gaps in these areas and how we can rise to the challenge to fill these gaps.
Nonextensive kinetics of fluorescence resonance energy transfer.
Rolinski, Olaf J; Birch, David J S
2008-10-14
Some fluorescence dyes in complex media, such as those found in biology, demonstrate nonextensive kinetics, which implies representing their fluorescence decays in terms of lifetime distributions rather than simple exponentials. Complex kinetics usually discourage application to lifetime sensors, as it is believed, that additional molecular mechanisms employed for detection of an analyte will make the resulting kinetics ambiguous and the sensor response inconclusive. In this paper we investigate theoretically the applicability of complex dye kinetics as a fluorescence resonance energy transfer based lifetime sensor and demonstrate that the nonextensive nature of its kinetics does not decrease the sensing performance, and indeed even provides richer structural information than a simple exponential behavior.
Kinetic Algorithms for Harbour Management
Gold, C. M.; Goralski, R. I.
2012-07-01
Modern harbour management for a busy port needs to resolve a variety of simultaneous problems. Harbour traffic may be busy and the waterways congested, both by the major shipping and by the attendant harbour tugs. The harbour channel may be narrow and tortuous, and rapidly changing tides may require frequent course adjustments. Navigation aids must be clearly specified and immediately identifiable, in order to permit safe passage for the vessels. This requires a GIS with attributes not easily available with traditional products. The GeoVS system is a kinetic GIS with full three-dimensional visualisation, so that ships, bathymetry and landscape may be viewed in a form that is immediately understandable to both harbour pilots and the harbour authority. The system is kinetic because the data structures used to preserve the topological relationships between ships, seafloor and coastline are able to be maintained on a real-time basis, taking account of ship movement recorded on the compulsory AIS (Automatic Information System) beacons. Maintenance of this real-time topology allows for easy detection of potential collisions, as well as real-time bathymetric estimations, necessary to prevent ship grounding in highly tidal environments. The system, based on previous research into kinetic Voronoi diagrams, as well as development of a completely new graphical engine, is now in commercial production, where its advantages over simpler twodimensional models without automatic collision and grounding detection are becoming evident. Other applications are readily envisaged, and will be addressed in the near future.
KINETIC ALGORITHMS FOR HARBOUR MANAGEMENT
Directory of Open Access Journals (Sweden)
C. M. Gold
2012-07-01
Full Text Available Modern harbour management for a busy port needs to resolve a variety of simultaneous problems. Harbour traffic may be busy and the waterways congested, both by the major shipping and by the attendant harbour tugs. The harbour channel may be narrow and tortuous, and rapidly changing tides may require frequent course adjustments. Navigation aids must be clearly specified and immediately identifiable, in order to permit safe passage for the vessels. This requires a GIS with attributes not easily available with traditional products. The GeoVS system is a kinetic GIS with full three-dimensional visualisation, so that ships, bathymetry and landscape may be viewed in a form that is immediately understandable to both harbour pilots and the harbour authority. The system is kinetic because the data structures used to preserve the topological relationships between ships, seafloor and coastline are able to be maintained on a real-time basis, taking account of ship movement recorded on the compulsory AIS (Automatic Information System beacons. Maintenance of this real-time topology allows for easy detection of potential collisions, as well as real-time bathymetric estimations, necessary to prevent ship grounding in highly tidal environments. The system, based on previous research into kinetic Voronoi diagrams, as well as development of a completely new graphical engine, is now in commercial production, where its advantages over simpler twodimensional models without automatic collision and grounding detection are becoming evident. Other applications are readily envisaged, and will be addressed in the near future.
Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism
Fleming, R.M.T.; Thiele, I.; Provan, G.; Nasheuer, H.P.
2010-01-01
The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in E. coli and compare favourably with in silico prediction by flux balance analysis. PMID:20230840
Kinetic approach to condensation: Diatomic gases with dipolar molecules
Benilov, E. S.; Benilov, M. S.
2017-10-01
We derive a kinetic equation for rarefied diatomic gases whose molecules have a permanent dipole moment. Estimating typical parameters of such gases, we show that quantum effects cannot be neglected when describing the rotation of molecules, which we thus approximate by quantum rotators. The intermolecular potential is assumed to involve an unspecified short-range repulsive component and a long-range dipole-dipole Coulomb interaction. In the kinetic equation derived, the former and the latter give rise, respectively, to the collision integral and a self-consistent electric field generated collectively by the dipoles (as in the Vlasov model of plasma). It turns out that the characteristic period of the molecules' rotation is much shorter than the time scale of the collective electric force and the latter is much shorter than the time scale of the collision integral, which allows us to average the kinetic equation over rotation. In the averaged model, collisions and interaction with the collective field affect only those rotational levels of the molecules that satisfy certain conditions of synchronism. It is then shown that the derived model does not describe condensation; i.e., permanent dipoles of molecules cannot exert the level of intermolecular attraction necessary for condensation. It is argued that an adequate model of condensation must include the temporary dipoles that molecules induce on each other during interaction, and that this model must be quantum, not classical.
Multi-scale analysis of local flow topology in isotropic turbulence
Danish, Mohammad; Meneveau, Charles
2017-11-01
Knowledge of local flow-topology, as described by the velocity gradients, is useful to develop insights of turbulence processes, such as energy cascade, material element deformation, etc. Much has been learned in recent past about flow-topology at the smallest (viscous) scales of turbulence. However, less is known at larger (or inertial) scales of turbulence. In this work, we present a detailed study on the scale-dependence of various quantities of our interest, like population fraction of different flow-topologies, joint probability distribution of second and third invariants of velocity gradient tensor, etc. We use a new filter proposed by Eyink & Aluie to decompose the flow into small and large scales. We provide further insights for the observed behavior of scale-dependence by examining the probability fluxes appearing in the Fokker-Plank equation. Specifically, we aim to understand whether the differences observed between the viscous and inertial range are due to different effects caused by pressure, subgrid-scale or viscous stresses, or various combination thereof. For this purpose, we use the isotropic turbulence dataset at Reλ = 433 available at JHTDB and the analysis tools developed for SciServer, including FFT to evaluate filtering and gradients. Supported by the National Science Foundation (Grants No. 1507469 and 1633124).
Sensitivity of the scale partition for variational multiscale large-eddy simulation of channel flow
Holmen, Jens; Hughes, Thomas J. R.; Oberai, Assad A.; Wells, Garth N.
2004-03-01
The variational multiscale method has been shown to perform well for large-eddy simulation (LES) of turbulent flows. The method relies upon a partition of the resolved velocity field into large- and small-scale components. The subgrid model then acts only on the small scales of motion, unlike conventional LES models which act on all scales of motion. For homogeneous isotropic turbulence and turbulent channel flows, the multiscale model can outperform conventional LES formulations. An issue in the multiscale method for LES is choice of scale partition and sensitivity of the computed results to it. This is the topic of this investigation. The multiscale formulation for channel flows is briefly reviewed. Then, through the definition of an error measure relative to direct numerical simulation (DNS) results, the sensitivity of the method to the partition between large- and small-scale motions is examined. The error in channel flow simulations, relative to DNS results, is computed for various partitions between large- and small-scale spaces, and conclusions drawn from the results.
Kinetics of thermophilic anaerobes in fixed-bed reactors.
Perez, M; Romero, L I; Sales, D
2001-08-01
The main objective of this study is to estimate growth kinetic constants and the concentration of "active" attached biomass in two anaerobic thermophilic reactors which contain different initial sizes of immobilized anaerobic mixed cultures and decompose distillery wastewater. This paper studies the substrate decomposition in two lab-scale fixed-bed reactors operating at batch conditions with corrugated tubes as support media. It can be demonstrated that high micro-organisms-substrate ratios favor the degradation activity of the different anaerobic cultures, allowing the stable operation without lag-phases and giving better quality in effluent. The kinetic parameters obtained--maximum specific growth rates (mu(max)), non-biodegradable substrate (S(NB)) and "active or viable biomass" concentrations (X(V0))--were obtained by applying the Romero kinetic model [L.I. Romero, 1991. Desarrollo de un modelo matemático general para los procesos fermentativos, Cinética de la degradación anaerobia, Ph.D. Thesis, University of Cádiz (Spain), Serv. Pub. Univ. Cádiz], with COD as substrate and methane (CH4) as the main product of the anaerobic process. This method is suitable to calculate and to differentiate the main kinetic parameters of both the total anaerobic mixed culture and the methanogenic population. Comparison of experimental measured concentration of volatile attached solids (VS(att)) in both reactors with the estimated "active" biomass concentrations obtained by applying Romero kinetic model [L.I. Romero, 1991. Desarrollo de un modelo matemático general para los procesos fermentativos, Cinética de la degradación anaerobia, Ph.D. Thesis, University of Cádiz (Spain), Serv. Pub. Univ. Cádiz] shows that a large amount of inert matter is present in the fixed-bed reactor.
Reaction networks and kinetics of biochemical systems.
Arceo, Carlene Perpetua P; Jose, Editha C; Lao, Angelyn R; Mendoza, Eduardo R
2017-01-01
This paper further develops the connection between Chemical Reaction Network Theory (CRNT) and Biochemical Systems Theory (BST) that we recently introduced [1]. We first use algebraic properties of kinetic sets to study the set of complex factorizable kinetics CFK(N) on a CRN, which shares many characteristics with its subset of mass action kinetics. In particular, we extend the Theorem of Feinberg-Horn [9] on the coincidence of the kinetic and stoichiometric subsets of a mass action system to CF kinetics, using the concept of span surjectivity. We also introduce the branching type of a network, which determines the availability of kinetics on it and allows us to characterize the networks for which all kinetics are complex factorizable: A "Kinetics Landscape" provides an overview of kinetics sets, their algebraic properties and containment relationships. We then apply our results and those (of other CRNT researchers) reviewed in [1] to fifteen BST models of complex biological systems and discover novel network and kinetic properties that so far have not been widely studied in CRNT. In our view, these findings show an important benefit of connecting CRNT and BST modeling efforts. Copyright © 2016 Elsevier Inc. All rights reserved.
A kinetic model for the first stage of pygas upgrading
Directory of Open Access Journals (Sweden)
J. L. de Medeiros
2007-03-01
Full Text Available Pyrolysis gasoline - PYGAS - is an intermediate boiling product of naphtha steam cracking with a high octane number and high aromatic/unsaturated contents. Due to stabilization concerns, PYGAS must be hydrotreated in two stages. The first stage uses a mild trickle-bed conversion for removing extremely reactive species (styrene, dienes and olefins prior to the more severe second stage where sulfured and remaining olefins are hydrogenated in gas phase. This work addresses the reaction network and two-phase kinetic model for the first stage of PYGAS upgrading. Nonlinear estimation was used for model tuning with kinetic data obtained in bench-scale trickle-bed hydrogenation with a commercial Pd/Al2O3 catalyst. On-line sampling experiments were designed to study the influence of variables - temperature and spatial velocity - on the conversion of styrene, dienes and olefins.
Detection of stealthy outliers in thermal-kinetics modeling
Energy Technology Data Exchange (ETDEWEB)
Kumpinsky, Enio [Global Technology, Ashland Inc., PO Box 2219, Columbus, OH 43216 (United States)], E-mail: ekumpinsky@ashland.com
2008-11-20
A method is presented to uncover outliers in data from small-scale process-safety studies. Points along an adiabatic runaway reaction, especially at the onset and conclusion of the experiment, may be vaguely jittery and difficult to recognize as outliers. Even though they fit well visually, their stealthy misalignment may have a profound impact on the estimate of kinetic parameters, such as reaction order, pre-exponential factor and activation energy. The proposed technique combines temperature and its time derivatives to magnify the effect of hidden outliers. Once identified, these points can be excluded from regression, in order to generate kinetic parameters with minimal distortions. This method is also suited to recognize autocatalysis.
Dependence of kinetic friction on velocity: master equation approach.
Braun, O M; Peyrard, M
2011-04-01
We investigate the velocity dependence of kinetic friction with a model that makes minimal assumptions on the actual mechanism of friction so that it can be applied at many scales, provided the system involves multicontact friction. Using a recently developed master equation approach, we investigate the influence of two concurrent processes. First, at a nonzero temperature, thermal fluctuations allow an activated breaking of contacts that are still below the threshold. As a result, the friction force monotonically increases with velocity. Second, the aging of contacts leads to a decrease of the friction force with velocity. Aging effects include two aspects: the delay in contact formation and aging of a contact itself, i.e., the change of its characteristics with the duration of stationary contact. All these processes are considered simultaneously with the master equation approach, giving a complete dependence of the kinetic friction force on the driving velocity and system temperature, provided the interface parameters are known.
The curved kinetic boundary layer of active matter.
Yan, Wen; Brady, John F
2018-01-03
A body submerged in active matter feels the swim pressure through a kinetic accumulation boundary layer on its surface. The boundary layer results from a balance between translational diffusion and advective swimming and occurs on the microscopic length scale . Here , D T is the Brownian translational diffusivity, τ R is the reorientation time and l = U 0 τ R is the swimmer's run length, with U 0 the swim speed [Yan and Brady, J. Fluid. Mech., 2015, 785, R1]. In this work we analyze the swim pressure on arbitrary shaped bodies by including the effect of local shape curvature in the kinetic boundary layer. When δ ≪ L and l ≪ L, where L is the body size, the leading order effects of curvature on the swim pressure are found analytically to scale as J S λδ 2 /L, where J S is twice the (non-dimensional) mean curvature. Particle-tracking simulations and direct solutions to the Smoluchowski equation governing the probability distribution of the active particles show that λδ 2 /L is a universal scaling parameter not limited to the regime δ, l ≪ L. The net force exerted on the body by the swimmers is found to scale as F net /(n ∞ k s T s L 2 ) = f(λδ 2 /L), where f(x) is a dimensionless function that is quadratic when x ≪ 1 and linear when x ∼ 1. Here, k s T s = ζU 0 2 τ R /6 defines the 'activity' of the swimmers, with ζ the drag coefficient, and n ∞ is the uniform number density of swimmers far from the body. We discuss the connection of this boundary layer to continuum mechanical descriptions of active matter and briefly present how to include hydrodynamics into this purely kinetic study.
A first large-scale flood inundation forecasting model
Schumann, G. J.-P.; Neal, J. C.; Voisin, N.; Andreadis, K. M.; Pappenberger, F.; Phanthuwongpakdee, N.; Hall, A. C.; Bates, P. D.
2013-10-01
At present continental to global scale flood forecasting predicts at a point discharge, with little attention to detail and accuracy of local scale inundation predictions. Yet, inundation variables are of interest and all flood impacts are inherently local in nature. This paper proposes a large-scale flood inundation ensemble forecasting model that uses best available data and modeling approaches in data scarce areas. The model was built for the Lower Zambezi River to demonstrate current flood inundation forecasting capabilities in large data-scarce regions. ECMWF ensemble forecast (ENS) data were used to force the VIC (Variable Infiltration Capacity) hydrologic model, which simulated and routed daily flows to the input boundary locations of a 2-D hydrodynamic model. Efficient hydrodynamic modeling over large areas still requires model grid resolutions that are typically larger than the width of channels that play a key role in flood wave propagation. We therefore employed a novel subgrid channel scheme to describe the river network in detail while representing the floodplain at an appropriate scale. The modeling system was calibrated using channel water levels from satellite laser altimetry and then applied to predict the February 2007 Mozambique floods. Model evaluation showed that simulated flood edge cells were within a distance of between one and two model resolutions compared to an observed flood edge and inundation area agreement was on average 86%. Our study highlights that physically plausible parameter values and satisfactory performance can be achieved at spatial scales ranging from tens to several hundreds of thousands of km2 and at model grid resolutions up to several km2.
Kinetics of heterogeneous catalytic reactions
Boudart, Michel
2014-01-01
This book is a critical account of the principles of the kinetics of heterogeneous catalytic reactions in the light of recent developments in surface science and catalysis science. Originally published in 1984. The Princeton Legacy Library uses the latest print-on-demand technology to again make available previously out-of-print books from the distinguished backlist of Princeton University Press. These paperback editions preserve the original texts of these important books while presenting them in durable paperback editions. The goal of the Princeton Legacy Library is to vastly increase acc
CMD kinetics and regenerative medicine.
Anjamrooz, Seyed Hadi
2016-01-01
The author's theory of the cell memory disc (CMD) offers a radical and holistic picture of the cell from both functional and structural perspectives. Despite all of the attention that has been focused on different regenerative strategies, several serious CMD-based obstacles still remain that make current cell therapies inherently unethical, harmful, and largely ineffective from a clinical viewpoint. Accordingly, unless there is a real breakthrough in finding an alternative or complementary approach to overcome these barriers, all of the discussion regarding cell-based therapies may be fruitless. Hence, this paper focuses on the issue of CMD kinetics in an attempt to provide a fresh perspective on regenerative medicine.
Kinetic Modeling of Microbiological Processes
Energy Technology Data Exchange (ETDEWEB)
Liu, Chongxuan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Fang, Yilin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2012-08-26
Kinetic description of microbiological processes is vital for the design and control of microbe-based biotechnologies such as waste water treatment, petroleum oil recovery, and contaminant attenuation and remediation. Various models have been proposed to describe microbiological processes. This editorial article discusses the advantages and limiation of these modeling approaches in cluding tranditional, Monod-type models and derivatives, and recently developed constraint-based approaches. The article also offers the future direction of modeling researches that best suit for petroleum and environmental biotechnologies.
Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations
Taitano, William
2017-10-01
In the quest towards ICF ignition, plasma kinetic effects are among prime candidates for explaining some significant discrepancies between experimental observations and rad-hydro simulations. To assess their importance, high-fidelity fully kinetic simulations of ICF capsule implosions are needed. Owing to the extremely multi-scale nature of the problem, kinetic codes have to overcome nontrivial numerical and algorithmic challenges, and very few options are currently available. Here, we present resolutions of some long-standing yield discrepancy conundrums using a novel, LANL-developed, 1D-2V Vlasov-Fokker-Planck code iFP. iFP possesses an unprecedented fidelity and features fully implicit time-stepping, exact mass, momentum, and energy conservation, and optimal grid adaptation in phase space, all of which are critically important for ensuring long-time numerical accuracy of the implosion simulations. Specifically, we concentrate on several anomalous yield degradation instances observed in Omega campaigns, with the so-called ``Rygg effect'', or an anomalous yield scaling with the fuel composition, being a prime example. Understanding the physical mechanisms responsible for such degradations in non-ignition-grade Omega experiments is of great interest, as such experiments are often used for platform and diagnostic development, which are then used in ignition-grade experiments on NIF. In the case of Rygg's experiments, effects of a kinetic stratification of fuel ions on the yield have been previously proposed as the anomaly explanation, studied with a kinetic code FPION, and found unimportant. We have revisited this issue with iFP and obtained excellent yield-over-clean agreement with the original Rygg results, and several subsequent experiments. This validates iFP and confirms that the kinetic fuel stratification is indeed at the root of the observed yield degradation. This work was sponsored by the Metropolis Postdoctoral Fellowship, LDRD office, Thermonuclear Burn
Falk, C.; And Others
The development of the Maslowian Scale, a method of revealing a picture of one's needs and concerns based on Abraham Maslow's levels of self-actualization, is described. This paper also explains how the scale is supported by the theories of L. Kohlberg, C. Rogers, and T. Rusk. After a literature search, a list of statements was generated…
Energy Technology Data Exchange (ETDEWEB)
Plunian, F [ISTerre, CNRS, Universite Joseph Fourier, Grenoble (France); Lessinnes, T; Carati, D [Physique Statistique et Plasmas, Universite Libre de Bruxelles (Belgium); Stepanov, R, E-mail: Franck.Plunian@ujf-grenoble.fr [Institute of Continuous Media Mechanics of the Russian Academy of Science, Perm (Russian Federation)
2011-12-22
Using a helical shell model of turbulence, Chen et al. (2003) showed that both helicity and energy dissipate at the Kolmogorov scale, independently from any helicity input. This is in contradiction with a previous paper by Ditlevsen and Giuliani (2001) in which, using a GOY shell model of turbulence, they found that helicity dissipates at a scale larger than the Kolmogorov scale, and does depend on the helicity input. In a recent paper by Lessinnes et al. (2011), we showed that this discrepancy is due to the fact that in the GOY shell model only one helical mode (+ or -) is present at each scale instead of both modes in the helical shell model. Then, using the GOY model, the near cancellation of the helicity flux between the + and - modes cannot occur at small scales, as it should be in true turbulence. We review the main results with a focus on the numerical procedure needed to obtain accurate statistics.
Kinetic Cascade in Solar-wind Turbulence: 3D3V Hybrid-kinetic Simulations with Electron Inertia
Cerri, Silvio Sergio; Servidio, Sergio; Califano, Francesco
2017-09-01
Understanding the nature of the turbulent fluctuations below the ion gyroradius in solar-wind (SW) turbulence is a great challenge. Recent studies have been mostly in favor of kinetic Alfvén wave (KAW)-type fluctuations, but other kinds of fluctuations with characteristics typical of magnetosonic, whistler, and ion-Bernstein modes could also play a role depending on the plasma parameters. Here, we investigate the properties of the subproton-scale cascade with high-resolution hybrid-kinetic simulations of freely decaying turbulence in 3D3V phase space, including electron inertia effects. Two proton plasma beta are explored: the “intermediate” β p = 1 and “low” β p = 0.2 regimes, both typically observed in the SW and corona. The magnetic energy spectum exhibits {k}\\perp -8/3 and {k}\\parallel -7/2 power laws at β p = 1, while they are slightly steeper at β p = 0.2. Nevertheless, both regimes develop a spectral anisotropy consistent with {k}\\parallel ˜ {k}\\perp 2/3 at {k}\\perp {ρ }p> 1 and pronounced small-scale intermittency. In this context, we find that the kinetic-scale cascade is dominated by KAW-like fluctuations at β p = 1, whereas the low-β case presents a more complex scenario suggesting the simultaneous presence of different types of fluctuations. In both regimes, however, a possible role of the ion-Bernstein-type fluctuations at the smallest scales cannot be excluded.
Boyanovsky, Daniel; Chen, Junmou
2017-11-01
Extensions beyond the standard model allow for a gauge singlet scalar to be kinetically coupled with the Higgs. We consider kinetic mixing between a dark scalar gauge singlet nearly degenerate with the Higgs, focusing on the dynamical aspects of the mixing phenomena. The renormalization program is carried out by obtaining the one-loop effective action which yields an effective non-Hermitian Hamiltonian to study the dynamics of mixing. The scalar Higgs becomes a coherent superposition of the mass eigenstates, thus kinetic mixing leads to oscillations and common decay channels in striking similarity with neutral meson mixing. Near degeneracy yields an enhancement of the kinetic coupling. For small kinetic mixing we find that the mass eigenstates feature different lifetimes which result in a wide separation of time scales of evolution along with important coherence aspects from dark scalar-Higgs interference. The wide separation of scales is manifest as displaced decay vertices which could potentially be a telltale experimental signal of kinetic mixing.
Kinetic Chain Rehabilitation: A Theoretical Framework
Directory of Open Access Journals (Sweden)
Aaron Sciascia
2012-01-01
Full Text Available Sequenced physiologic muscle activations in the upper and lower extremity result in an integrated biomechanical task. This sequencing is known as the kinetic chain, and, in upper extremity dominant tasks, the energy development and output follows a proximal to distal sequencing. Impairment of one or more kinetic chain links can create dysfunctional biomechanical output leading to pain and/or injury. When deficits exist in the preceding links, they can negatively affect the shoulder. Rehabilitation of shoulder injuries should involve evaluation for and restoration of all kinetic chain deficits that may hinder kinetic chain function. Rehabilitation programs focused on eliminating kinetic chain deficits, and soreness should follow a proximal to distal rationale where lower extremity impairments are addressed in addition to the upper extremity impairments. A logical progression focusing on flexibility, strength, proprioception, and endurance with kinetic chain influence is recommended.
Leading-order nonlocal kinetic energy in peridynamics for consistent energetics and wave dispersion
Dayal, Kaushik
2017-08-01
This work considers the approximation of peridynamics by strain-gradient models in the linear, one-dimensional setting. Strain-gradient expansions that approximate the peridynamic dispersion relation using Taylor series are compared to strain-gradient models that approximate the peridynamic elastic energy. The dynamic and energetic expansions differ from each other, and neither captures an important feature of peridynamics that mimics atomic-scale dynamics, namely that the frequency of short waves is bounded and non-zero. The paper next examines peridynamics as the limit model along a sequence of strain-gradient models that consistently approximate both the energetics and the dispersion properties of peridynamics. Formally examining the limit suggests that the inertial term in the dynamical equation of peridynamics - or equivalently, the peridynamic kinetic energy - is necessarily nonlocal in space to balance the spatial nonlocality in the elastic energy. The nonlocality in the kinetic energy is of leading-order in the following sense: classical elasticity is the zeroth-order theory in both the kinetically nonlocal peridynamics and the classical peridynamics, but once nonlocality in the elastic energy is introduced, it must be balanced by nonlocality in the kinetic energy at the same order. In that sense, the kinetic nonlocality is not a higher-order correction; rather, the kinetic nonlocality is essential for consistent energetics and dynamics even in the simplest setting. The paper then examines the implications of kinetically nonlocal peridynamics in the context of stationary and propagating discontinuities of the kinematic fields.
Granular drag and the kinetics of jamming
Brzinski, Theodore A., III
The first part of this thesis focuses on the study of the force exerted by a granular packing on an intruder. During impact, this force can be described by the linear combination of an inertial drag and a rate-independent frictional force that is proportional to depth. We measure the torque acting on a rod rotated perpendicular to its axis in a granular bed at steady state, and demonstrate that the resisting force is of the same form, though smaller. We then alter the hydrostatic loading on the bed by generating a homogenized airflow through the bed, and show that for horizontal motion the frictional force is due to friction acting at gravity-loaded contacts. Next we directly measure the force acting on quasistatically, vertically lowered intruders under two sets of varied conditions. First we vary the shape of the projectile in order to alter the fraction of the projectile surface that moves parallel vs perpendicular to the medium, and find that the frictional force acts primarily normal to the intruder surface. Second, we alter the hydrostatic loading as above, and confirm that gravity-loading of the grains sets the magnitude of the resisting force for quasi-static vertical motion as well. Finally, we consider the case of impact onto wet grains. We conduct conventional impact experiments wherein a spherical projectile impacts onto a granular packing with a known impact speed. We vary the liquid, impact speed, and degree of saturation, and find that the penetration depth is decreased for all wetting fractions, and that the penetration depth has a non-monotonic dependence on liquid saturation. In the fully saturated case, we recover the same scaling of penetration depth with geometry, impact speed and packing density as in the dry case, though the penetrations are shallower, suggesting a hydrodynamic contribution to the net stopping force. The second part of this thesis focuses on the kinetics of the jamming transition. In particular, we observe a dispersion of
Combustion kinetics and reaction pathways
Energy Technology Data Exchange (ETDEWEB)
Klemm, R.B.; Sutherland, J.W. [Brookhaven National Laboratory, Upton, NY (United States)
1993-12-01
This project is focused on the fundamental chemistry of combustion. The overall objectives are to determine rate constants for elementary reactions and to elucidate the pathways of multichannel reactions. A multitechnique approach that features three independent experiments provides unique capabilities in performing reliable kinetic measurements over an exceptionally wide range in temperature, 300 to 2500 K. Recent kinetic work has focused on experimental studies and theoretical calculations of the methane dissociation system (CH{sub 4} + Ar {yields} CH{sub 3} + H + Ar and H + CH{sub 4} {yields} CH{sub 3} + H{sub 2}). Additionally, a discharge flow-photoionization mass spectrometer (DF-PIMS) experiment is used to determine branching fractions for multichannel reactions and to measure ionization thresholds of free radicals. Thus, these photoionization experiments generate data that are relevant to both reaction pathways studies (reaction dynamics) and fundamental thermochemical research. Two distinct advantages of performing PIMS with high intensity, tunable vacuum ultraviolet light at the National Synchrotron Light Source are high detection sensitivity and exceptional selectivity in monitoring radical species.
Preventing Corrosion by Controlling Cathodic Reaction Kinetics
2016-03-25
Preventing corrosion by controlling cathodic reaction kinetics Progress Report for Period: 1 SEP 2015-31 MAR 2016 John Keith Department of...25 March 2016 Preventing corrosion by controlling cathodic reaction kinetics Annual Summary Report: FY16 PI: John Keith, 412-624-7016,jakeith...elements on the kinetics of oxygen reduction reaction catalyzed on titanium oxide in order to develop new approaches for controlling galvanic corrosion
Zampieri, Matteo
2012-02-01
Groundwater is an important component of the hydrological cycle, included in many land surface models to provide a lower boundary condition for soil moisture, which in turn plays a key role in the land-vegetation-atmosphere interactions and the ecosystem dynamics. In regional-scale climate applications land surface models (LSMs) are commonly coupled to atmospheric models to close the surface energy, mass and carbon balance. LSMs in these applications are used to resolve the momentum, heat, water and carbon vertical fluxes, accounting for the effect of vegetation, soil type and other surface parameters, while lack of adequate resolution prevents using them to resolve horizontal sub-grid processes. Specifically, LSMs resolve the large-scale runoff production associated with infiltration excess and sub-grid groundwater convergence, but they neglect the effect from loosing streams to groundwater. Through the analysis of observed data of soil moisture obtained from the Oklahoma Mesoscale Network stations and land surface temperature derived from MODIS we provide evidence that the regional scale soil moisture and surface temperature patterns are affected by the rivers. This is demonstrated on the basis of simulations from a land surface model (i.e., Community Land Model - CLM, version 3.5). We show that the model cannot reproduce the features of the observed soil moisture and temperature spatial patterns that are related to the underlying mechanism of reinfiltration of river water to groundwater. Therefore, we implement a simple parameterization of this process in CLM showing the ability to reproduce the soil moisture and surface temperature spatial variabilities that relate to the river distribution at regional scale. The CLM with this new parameterization is used to evaluate impacts of the improved representation of river-groundwater interactions on the simulated water cycle parameters and the surface energy budget at the regional scale. © 2011 Elsevier B.V.
Energy Technology Data Exchange (ETDEWEB)
Schekochihin, A. A.; Cowley, S. C.; Dorland, W.; Hammett, G. W.; Howes, G. G.; Quataert, E.; Tatsuno, T.
2009-04-23
This paper presents a theoretical framework for understanding plasma turbulence in astrophysical plasmas. It is motivated by observations of electromagnetic and density fluctuations in the solar wind, interstellar medium and galaxy clusters, as well as by models of particle heating in accretion disks. All of these plasmas and many others have turbulentmotions at weakly collisional and collisionless scales. The paper focuses on turbulence in a strong mean magnetic field. The key assumptions are that the turbulent fluctuations are small compared to the mean field, spatially anisotropic with respect to it and that their frequency is low compared to the ion cyclotron frequency. The turbulence is assumed to be forced at some system-specific outer scale. The energy injected at this scale has to be dissipated into heat, which ultimately cannot be accomplished without collisions. A kinetic cascade develops that brings the energy to collisional scales both in space and velocity. The nature of the kinetic cascade in various scale ranges depends on the physics of plasma fluctuations that exist there. There are four special scales that separate physically distinct regimes: the electron and ion gyroscales, the mean free path and the electron diffusion scale. In each of the scale ranges separated by these scales, the fully kinetic problem is systematically reduced to a more physically transparent and computationally tractable system of equations, which are derived in a rigorous way. In the "inertial range" above the ion gyroscale, the kinetic cascade separates into two parts: a cascade of Alfvenic fluctuations and a passive cascade of density and magnetic-fieldstrength fluctuations. The former are governed by the Reduced Magnetohydrodynamic (RMHD) equations at both the collisional and collisionless scales; the latter obey a linear kinetic equation along the (moving) field lines associated with the Alfvenic component (in the collisional limit, these compressive fluctuations
Evaluation of rate law approximations in bottom-up kinetic models of metabolism
DEFF Research Database (Denmark)
Du, Bin; Zielinski, Daniel C.; Kavvas, Erol S.
2016-01-01
mass action rate law that removes the role of the enzyme from the reaction kinetics. We utilized in vivo data for the human red blood cell to compare the effect of rate law choices against the backdrop of physiological flux and concentration differences. We found that the Michaelis-Menten rate law...... concentration, and lack of allosteric regulation, which make certain reactions more suitable for rate law approximations. Conclusions: Overall, our work generally supports the use of approximate rate laws when building large scale kinetic models, due to the key role that physiologically meaningful flux......Background: The mechanistic description of enzyme kinetics in a dynamic model of metabolism requires specifying the numerical values of a large number of kinetic parameters. The parameterization challenge is often addressed through the use of simplifying approximations to form reaction rate laws...
Dynamic disorder can explain non-exponential kinetics of fast protein mechanical unfolding.
Costescu, Bogdan I; Sturm, Sebastian; Gräter, Frauke
2017-01-01
Protein unfolding often does not obey a simple two-state behavior. Previous single molecule force spectroscopy studies demonstrated stretched exponential kinetics of protein unfolding under a constant pulling force, the molecular origin of which remains subject to debate. We here set out to extensively sample the mechanical unfolding of ubiquitin and NuG2 by Molecular Dynamics (MD) simulations. Both proteins show kinetics best fit by stretched exponentials, with stretching exponents similar to those found in experiments, even though static disorder is absent in our short MD simulations. Instead, we can ascribe non-exponential kinetics to dynamic disorder, due to conformational fluctuations on the nanosecond timescale. Our study highlights the general role of dynamic disorder in protein kinetics on a broad range of time scales even including those probed in MD simulations. Copyright © 2016 Elsevier Inc. All rights reserved.
MBS Analysis Of Kinetic Structures Using ADAMS
DEFF Research Database (Denmark)
Kirkegaard, Poul Henning; Nielsen, Søren R.K.
2009-01-01
-called multibody system (MBS) formalism. The present paper considers MBS modeling of kinetic architectural structures using the software packages ADAMS. As a result, it is found that symbolic MBS simulation tools facilitate a useful evaluation environment for MBS users during a design phase of responsive kinetic......The present paper considers multibody system (MBS) analysis of kinetic structures using the software package ADAMS. Deployable, foldable, expandable and reconfigurable kinetic structures can provide a change in the geometric morphology of the envelope by contributing to making it adaptable to e...
Nonlocal nonlinear coupling of kinetic sound waves
Directory of Open Access Journals (Sweden)
O. Lyubchyk
2014-11-01
Full Text Available We study three-wave resonant interactions among kinetic-scale oblique sound waves in the low-frequency range below the ion cyclotron frequency. The nonlinear eigenmode equation is derived in the framework of a two-fluid plasma model. Because of dispersive modifications at small wavelengths perpendicular to the background magnetic field, these waves become a decay-type mode. We found two decay channels, one into co-propagating product waves (forward decay, and another into counter-propagating product waves (reverse decay. All wavenumbers in the forward decay are similar and hence this decay is local in wavenumber space. On the contrary, the reverse decay generates waves with wavenumbers that are much larger than in the original pump waves and is therefore intrinsically nonlocal. In general, the reverse decay is significantly faster than the forward one, suggesting a nonlocal spectral transport induced by oblique sound waves. Even with low-amplitude sound waves the nonlinear interaction rate is larger than the collisionless dissipation rate. Possible applications regarding acoustic waves observed in the solar corona, solar wind, and topside ionosphere are briefly discussed.
Kinetics of Hydrothermal Inactivation of Endotoxins ▿
Li, Lixiong; Wilbur, Chris L.; Mintz, Kathryn L.
2011-01-01
A kinetic model was established for the inactivation of endotoxins in water at temperatures ranging from 210°C to 270°C and a pressure of 6.2 × 106 Pa. Data were generated using a bench scale continuous-flow reactor system to process feed water spiked with endotoxin standard (Escherichia coli O113:H10). Product water samples were collected and quantified by the Limulus amebocyte lysate assay. At 250°C, 5-log endotoxin inactivation was achieved in about 1 s of exposure, followed by a lower inactivation rate. This non-log-linear pattern is similar to reported trends in microbial survival curves. Predictions and parameters of several non-log-linear models are presented. In the fast-reaction zone (3- to 5-log reduction), the Arrhenius rate constant fits well at temperatures ranging from 120°C to 250°C on the basis of data from this work and the literature. Both biphasic and modified Weibull models are comparable to account for both the high and low rates of inactivation in terms of prediction accuracy and the number of parameters used. A unified representation of thermal resistance curves for a 3-log reduction and a 3 D value associated with endotoxin inactivation and microbial survival, respectively, is presented. PMID:21193667
Framing scales and scaling frames
Lieshout, van M.; Dewulf, A.; Aarts, M.N.C.; Termeer, C.J.A.M.
2009-01-01
Policy problems are not just out there. Actors highlight different aspects of a situation as problematic and situate the problem on different scales. In this study we will analyse the way actors apply scales in their talk (or texts) to frame the complex decision-making process of the establishment
Rotational and divergent kinetic energy in the mesoscale model ALADIN
Directory of Open Access Journals (Sweden)
V. Blažica
2013-03-01
Full Text Available Kinetic energy spectra from the mesoscale numerical weather prediction (NWP model ALADIN with horizontal resolution 4.4 km are split into divergent and rotational components which are then compared at horizontal scales below 300 km and various vertical levels. It is shown that about 50% of kinetic energy in the free troposphere in ALADIN is divergent energy. The percentage increases towards 70% near the surface and in the upper troposphere towards 100 hPa. The maximal percentage of divergent energy is found at stratospheric levels around 100 hPa and at scales below 100 km which are not represented by the global models. At all levels, the divergent energy spectra are characterised by shallower slopes than the rotational energy spectra, and the difference increases as horizontal scales become larger. A very similar vertical distribution of divergent energy is obtained by using the standard ALADIN approach for the computation of spectra based on the extension zone and by applying detrending approach commonly used in mesoscale NWP community.
Influence of Sub-grid-Scale Isentropic Transports on McRAS Evaluations using ARM-CART SCM Datasets
Sud, Y. C.; Walker, G. K.; Tao, W. K.
2004-01-01
In GCM-physics evaluations with the currently available ARM-CART SCM datasets, McRAS produced very similar character of near surface errors of simulated temperature and humidity containing typically warm and moist biases near the surface and cold and dry biases aloft. We argued it must have a common cause presumably rooted in the model physics. Lack of vertical adjustment of horizontal transport was thought to be a plausible source. Clearly, debarring such a freedom would force the incoming air to diffuse into the grid-cell which would naturally bias the surface air to become warm and moist while the upper air becomes cold and dry, a characteristic feature of McRAS biases. Since, the errors were significantly larger in the two winter cases that contain potentially more intense episodes of cold and warm advective transports, it further reaffirmed our argument and provided additional motivation to introduce the corrections. When the horizontal advective transports were suitably modified to allow rising and/or sinking following isentropic pathways of subgrid scale motions, the outcome was to cool and dry (or warm and moisten) the lower (or upper) levels. Ever, crude approximations invoking such a correction reduced the temperature and humidity biases considerably. The tests were performed on all the available ARM-CART SCM cases with consistent outcome. With the isentropic corrections implemented through two different numerical approximations, virtually similar benefits were derived further confirming the robustness of our inferences. These results suggest the need for insentropic advective transport adjustment in a GCM due to subgrid scale motions.
Kinetic Model For Triglyceride Hydrolysis Using Lipase:Review
Directory of Open Access Journals (Sweden)
Heri Hermansyah
2010-10-01
Full Text Available Triglyceride hydrolysis using lipase has been proposed as a novel method to produce raw materials in food and cosmetic industries such as diacylglycerol, monoacylglycerol, glycerol and fatty acid. In order to design a reactor for utilizing this reaction on industrial scale, constructing a kinetic model is important. Since the substrates are oil and water, the hydrolysis takes place at oil-water interface. Furthermore, the triglyceride has three ester bonds, so that the hydrolysis stepwise proceeds. Thus, the reaction mechanism is very complicated. The difference between the interfacial and bulk concentrations of the enzyme, substrates and products, and the interfacial enzymatic reaction mechanism should be considered in the model.
Continuum Theory of Phase Separation Kinetics for Active Brownian Particles
Stenhammar, Joakim; Tiribocchi, Adriano; Allen, Rosalind J.; Marenduzzo, Davide; Cates, Michael E.
2013-10-01
Active Brownian particles (ABPs), when subject to purely repulsive interactions, are known to undergo activity-induced phase separation broadly resembling an equilibrium (attraction-induced) gas-liquid coexistence. Here we present an accurate continuum theory for the dynamics of phase-separating ABPs, derived by direct coarse graining, capturing leading-order density gradient terms alongside an effective bulk free energy. Such gradient terms do not obey detailed balance; yet we find coarsening dynamics closely resembling that of equilibrium phase separation. Our continuum theory is numerically compared to large-scale direct simulations of ABPs and accurately accounts for domain growth kinetics, domain topologies, and coexistence densities.
Small velocity and finite temperature variations in kinetic relaxation models
Markowich, Peter
2010-01-01
A small Knuden number analysis of a kinetic equation in the diffusive scaling is performed. The collision kernel is of BGK type with a general local Gibbs state. Assuming that the flow velocity is of the order of the Knudsen number, a Hilbert expansion yields a macroscopic model with finite temperature variations, whose complexity lies in between the hydrodynamic and the energy-transport equations. Its mathematical structure is explored and macroscopic models for specific examples of the global Gibbs state are presented. © American Institute of Mathematical Sciences.
Kinetics of the Bicelle to Lamellae Transition in Phospholipid Mixtures
Wang, Howard; Nieh, Mu-Ping; Hobbie, Erik K.; Glinka, Charles J.; Katsaras, John
2002-03-01
The kinetics of the bicelle to lamellae transition in phospholipid mixtures of DMPC/DHPC is investigated using time-resolved small-angle neutron scattering. The data suggest that ordering in these mixtures is a multi-stage process, initiated by the coalescence of bicelles into stacked membrane layers, and limited at late time by the coarsening and swelling of stacks and pinning due to defects. The time evolution of the ordering process is quantified via structural scaling of the non-equilibrium structure factor.
Group-kinetic theory and modeling of atmospheric turbulence
Tchen, C. M.
1989-01-01
A group kinetic method is developed for analyzing eddy transport properties and relaxation to equilibrium. The purpose is to derive the spectral structure of turbulence in incompressible and compressible media. Of particular interest are: direct and inverse cascade, boundary layer turbulence, Rossby wave turbulence, two phase turbulence; compressible turbulence, and soliton turbulence. Soliton turbulence can be found in large scale turbulence, turbulence connected with surface gravity waves and nonlinear propagation of acoustical and optical waves. By letting the pressure gradient represent the elementary interaction among fluid elements and by raising the Navier-Stokes equation to higher dimensionality, the master equation was obtained for the description of the microdynamical state of turbulence.
Analysis of kinetic reaction mechanisms
Turányi, Tamás
2014-01-01
Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods for the analysis of reaction mechanisms that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.
Dissolution Kinetics of Alumina Calcine
Energy Technology Data Exchange (ETDEWEB)
Batcheller, Thomas Aquinas
2001-09-01
Dissolution kinetics of alumina type non-radioactive calcine was investigated as part of ongoing research that addresses permanent disposal of Idaho High Level Waste (HLW). Calcine waste was produced from the processing of nuclear fuel at the Idaho Nuclear Technology and Engineering Center (INTEC). Acidic radioactive raffinates were solidified at ~500°C in a fluidized bed reactor to form the dry granular calcine material. Several Waste Management alternatives for the calcine are presented in the Idaho High Level Waste Draft EIS. The Separations Alternative addresses the processing of the calcine so that the HLW is ready for removal to a national geological repository by the year 2035. Calcine dissolution is the key front-end unit operation for the separations alternative.
SBMLsqueezer 2: context-sensitive creation of kinetic equations in biochemical networks
DEFF Research Database (Denmark)
Draeger, Andreas; Zielinski, Daniel C.; Keller, Roland
2015-01-01
Background: The size and complexity of published biochemical network reconstructions are steadily increasing, expanding the potential scale of derived computational models. However, the construction of large biochemical network models is a laborious and error-prone task. Automated methods have...... simplified the network reconstruction process, but building kinetic models for these systems is still a manually intensive task. Appropriate kinetic equations, based upon reaction rate laws, must be constructed and parameterized for each reaction. The complex test-and-evaluation cycles that can be involved...... desired. Conclusions: The described approach fills a heretofore absent niche in workflows for large-scale biochemical kinetic model construction. In several applications the algorithm has already been demonstrated to be useful and scalable. SBMLsqueezer is platform independent and can be used as a stand...
Adsorption Kinetics at Silica Gel/Ionic Liquid Solution Interface
Directory of Open Access Journals (Sweden)
Jolanta Flieger
2015-12-01
Full Text Available A series of imidazolium and pyridinium ionic liquids with different anions (Cl−, Br−, BF4−, PF6− has been evaluated for their adsorption activity on silica gel. Quantification of the ionic liquids has been performed by the use of RP-HPLC with organic-aqueous eluents containing an acidic buffer and a chaotropic salt. Pseudo-second order kinetic models were applied to the experimental data in order to investigate the kinetics of the adsorption process. The experimental data showed good fitting with this model, confirmed by considerably high correlation coefficients. The adsorption kinetic parameters were determined and analyzed. The relative error between the calculated and experimental amount of ionic liquid adsorbed at equilibrium was within 7%. The effect of various factors such as initial ionic liquid concentration, temperature, kind of solvent, kind of ionic liquid anion and cation on adsorption efficiency were all examined in a lab-scale study. Consequently, silica gel showed better adsorptive characteristics for imidazolium-based ionic liquids with chaotropic anions from aqueous solutions in comparison to pyridinium ionic liquids. The adsorption was found to decrease with the addition of organic solvents (methanol, acetonitrile but it was not sensitive to the change of temperature in the range of 5–40 °C.
Effective kinetic theory for high temperature gauge theories
Arnold, Peter B.; Moore, Guy D.; Yaffe, Laurence G.
2003-01-01
Quasiparticle dynamics in relativistic plasmas associated with hot, weakly-coupled gauge theories (such as QCD at asymptotically high temperature T) can be described by an effective kinetic theory, valid on sufficiently large time and distance scales. The appropriate Boltzmann equations depend on effective scattering rates for various types of collisions that can occur in the plasma. The resulting effective kinetic theory may be used to evaluate observables which are dominantly sensitive to the dynamics of typical ultrarelativistic excitations. This includes transport coefficients (viscosities and diffusion constants) and energy loss rates. In this paper, we show how to formulate effective Boltzmann equations which will be adequate to compute such observables to leading order in the running coupling g(T) of high-temperature gauge theories [and all orders in 1/log g(T)-1]. As previously proposed in the literature, a leading-order treatment requires including both 2leftrightarrow2 particle scattering processes as well as effective ``1leftrightarrow2'' collinear splitting processes in the Boltzmann equations. The latter account for nearly collinear bremsstrahlung and pair production/annihilation processes which take place in the presence of fluctuations in the background gauge field. Our effective kinetic theory is applicable not only to near-equilibrium systems (relevant for the calculation of transport coefficients), but also to highly non-equilibrium situations, provided some simple conditions on distribution functions are satisfied.
Kinetic Physics of the Solar Corona and Solar Wind
Directory of Open Access Journals (Sweden)
Marsch Eckart
2006-07-01
Full Text Available Kinetic plasma physics of the solar corona and solar wind are reviewed with emphasis on the theoretical understanding of the in situ measurements of solar wind particles and waves, as well as on the remote-sensing observations of the solar corona made by means of ultraviolet spectroscopy and imaging. In order to explain coronal and interplanetary heating, the microphysics of the dissipation of various forms of mechanical, electric and magnetic energy at small scales (e.g., contained in plasma waves, turbulences or non-uniform flows must be addressed. We therefore scrutinise the basic assumptions underlying the classical transport theory and the related collisional heating rates, and also describe alternatives associated with wave-particle interactions. We elucidate the kinetic aspects of heating the solar corona and interplanetary plasma through Landau- and cyclotron-resonant damping of plasma waves, and analyse in detail wave absorption and micro instabilities. Important aspects (virtues and limitations of fluid models, either single- and multi-species or magnetohydrodynamic and multi-moment models, for coronal heating and solar wind acceleration are critically discussed. Also, kinetic model results which were recently obtained by numerically solving the Vlasov–Boltzmann equation in a coronal funnel and hole are presented. Promising areas and perspectives for future research are outlined finally.
Developments in kinetic modelling of chalcocite particle oxidation
Energy Technology Data Exchange (ETDEWEB)
Jaervi, J.; Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Materials Processing and Powder Metallurgy
1997-12-31
A mathematical model for simulating chalcocite particle oxidation is presented. Combustion of pure chalcocite with oxygen is coded as a kinetic module which can be connected as a separate part of commercial CFD-package, PHOENICS. Heat transfer, fluid flow and combustion phenomena can be simulated using CFD-calculation together with the kinetic model. Interaction between gas phase and particles are taken into account by source terms. The aim of the kinetic model is to calculate the particle temperature, contents of species inside the particle, oxygen consumption and formation of sulphur dioxide. Four oxidation reactions are considered and the shrinking core model is used to describe the rate of the oxidation reactions. The model is verified by simulating the particle oxidation reactions in a laboratory scale laminar-flow furnace under different conditions and the model predicts the effects of charges correctly. In the future, the model validation will be done after experimental studies in the laminar flow-furnace. (author) 18 refs.
Kinetics on cocondensation of phenol and urea
Bunichiro Tomita; Yasunori Yoshida; Chung-Yun. Hse
1993-01-01
The chemical kinetics on cocondensation between methylolphenols and urea under acidic condition were investigated using 2- and 4-hydroxybenzyl alcohols as well as 2,4,6-trimethylolphenol as model compounds. The reactivity of the cocondensation were compared between o- and p-methylol groups. Moreover, the kinetics on self-condensations of monomethylolphenols and...
Inflation Rates, Car Devaluation, and Chemical Kinetics.
Pogliani, Lionello; Berberan-Santos, Mario N.
1996-01-01
Describes the inflation rate problem and offers an interesting analogy with chemical kinetics. Presents and solves the car devaluation problem as a normal chemical kinetic problem where the order of the rate law and the value of the rate constant are derived. (JRH)
Kinetic spectrophotometric determination of some fluoroquinolone ...
African Journals Online (AJOL)
A simple and sensitive kinetic spectrophotometric method was developed for the determination of some fluoroquinolonea antibiotics; gemifloxacin mesylate, moxifloxacin hydrochloride and gatifloxacin in bulk and in pharmaceutical preparations. The method is based upon a kinetic investigation of the oxidation reaction of ...
Modeling composting kinetics: A review of approaches
Hamelers, H.V.M.
2004-01-01
Composting kinetics modeling is necessary to design and operate composting facilities that comply with strict market demands and tight environmental legislation. Current composting kinetics modeling can be characterized as inductive, i.e. the data are the starting point of the modeling process and
Thermal degradation kinetics and solid state, temperature ...
Indian Academy of Sciences (India)
WINTEC
Phenothiazine derivatives belong to a big group of aromatic compounds. These derivatives are substituted in ... Elemental analysis for carbon, hydrogen, nitrogen and sulphur were done using Vario EL III CHNS ... The aim of the kinetic study of thermal analysis data is to find out the most probable kinetic model which best ...
Towards Free-Form Kinetic Structures
DEFF Research Database (Denmark)
Parigi, Dario; Kirkegaard, Poul Henning
2012-01-01
of pin-slot paths starting from the local displacements of element [2] [3]. In the design of kinetic structures, in particular when complex three dimensional and non regular configurations are involved, the functionality is frequently related to a global displacement capability of the assembly rather...... for the generation of free-form kinetic structures....
Saffman-Taylor fingers with kinetic undercooling
Gardiner, Bennett P. J.
2015-02-23
© 2015 American Physical Society. The mathematical model of a steadily propagating Saffman-Taylor finger in a Hele-Shaw channel has applications to two-dimensional interacting streamer discharges which are aligned in a periodic array. In the streamer context, the relevant regularization on the interface is not provided by surface tension but instead has been postulated to involve a mechanism equivalent to kinetic undercooling, which acts to penalize high velocities and prevent blow-up of the unregularized solution. Previous asymptotic results for the Hele-Shaw finger problem with kinetic undercooling suggest that for a given value of the kinetic undercooling parameter, there is a discrete set of possible finger shapes, each analytic at the nose and occupying a different fraction of the channel width. In the limit in which the kinetic undercooling parameter vanishes, the fraction for each family approaches 1/2, suggesting that this "selection" of 1/2 by kinetic undercooling is qualitatively similar to the well-known analog with surface tension. We treat the numerical problem of computing these Saffman-Taylor fingers with kinetic undercooling, which turns out to be more subtle than the analog with surface tension, since kinetic undercooling permits finger shapes which are corner-free but not analytic. We provide numerical evidence for the selection mechanism by setting up a problem with both kinetic undercooling and surface tension and numerically taking the limit that the surface tension vanishes.
COMPARATIVE ANALYSIS OF SOME EXISTING KINETIC MODELS ...
African Journals Online (AJOL)
In terms of highest values of R2, first proposed model accounted for 46.7%, Pseudo second-order kinetics model 40% while Elovich, Webber-Morris and second proposed kinetic models accounted for 6.7% respectively of the total results for biosorption of the three heavy metals by five selected microorganisms. But based ...
Enhancing Thai Students' Learning of Chemical Kinetics
Chairam, Sanoe; Somsook, Ekasith; Coll, Richard K.
2009-01-01
Chemical kinetics is an extremely important concept for introductory chemistry courses. The literature suggests that instruction in chemical kinetics is often teacher-dominated at both the secondary school and tertiary levels, and this is the case in Thailand--the educational context for this inquiry. The work reported here seeks to shift students…
Thermodynamic, kinetic and mechanistic investigations of ...
Indian Academy of Sciences (India)
standardized by iodometric titration and gravimetrically by the thiocyanate23 method. 2.3 Kinetic Measurements. Kinetics was followed under pseudo first order con- ditions where [PPZ] > [DPC] at 25 ± 0.1◦C, unless otherwise specified. The reaction was initiated by mix- ing the DPC to PPZ solution, which also contained.
A Comprehensive Enzyme Kinetic Exercise for Biochemistry
Barton, Janice S.
2011-01-01
This article describes a comprehensive treatment of experimental enzyme kinetics strongly coupled to electronic data acquisition and use of spreadsheets to organize data and perform linear and nonlinear least-squares analyses, all in a manner that promotes development of important reasoning skills. Kinetic parameters are obtained for the stable…
Kinetic energy driven pairing in cuprate superconductors
Maier, TA; Jarrell, M; Macridin, A; Slezak, C
2004-01-01
Pairing occurs in conventional superconductors through a reduction of the electronic potential energy accompanied by an increase in kinetic energy. In the underdoped cuprates, optical experiments show that pairing is driven by a reduction of the electronic kinetic energy. Using the dynamical cluster
Concepts of radial and angular kinetic energies
DEFF Research Database (Denmark)
Dahl, Jens Peder; Schleich, W.P.
2002-01-01
We consider a general central-field system in D dimensions and show that the division of the kinetic energy into radial and angular parts proceeds differently in the wave-function picture and the Weyl-Wigner phase-space picture, Thus, the radial and angular kinetic energies are different quantities...
Incorporating channel geometric uncertainty into a regional scale flood inundation model
Neal, Jeffrey; Odoni, Nick; Trigg, Mark; Freer, Jim; Bates, Paul
2013-04-01
Models that simulate the dynamics of river and floodplain water surface elevations over large regions have a wide range of applications including regional scale flood risk estimation and simulating wetland inundation dynamics, while potential emerging applications include estimating river discharge from level observations as part of a data assimilation system. The river routing schemes used by global land surface models are often relatively simple in that they are based on wave speed, kinematic and diffusive physics. However, as the research on large scale river modelling matures, approaches are being developed that resemble scaled-up versions of the hydrodynamic models traditionally applied to rivers at the reach scale. These developments are not surprising given that such models can be significantly more accurate than traditional routing schemes at simulating water surface elevation. This presentation builds on the work of Neal et al. (2012) who adapted a reach scale dynamic flood inundation model for large scale application with the addition of a sub-grid parameterisation for channel flow. The scheme was shown to be numerically stable and scalable, with the aid of some simple test cases, before it was applied to an 800 km reach of the River Niger that includes the complex waterways and lakes of the Niger Inland Delta in Mali. However, the model was significantly less accurate at low to moderate flows than at high flow due, in part, to assuming that the channel geometry was rectangular. Furthermore, this made it difficult to calibrate channel parameters with water levels during typical flow conditions. This presentation will describe an extension of this sub-grid model that allows the channel shape to be defined as an exponent of width, along with a regression based approach to approximate the wetted perimeter length for the new geometry. By treating the geometry in this way uncertainty in the channel shape can be considered as a model parameter, which for the
Directory of Open Access Journals (Sweden)
Ronald L Breiger
2015-11-01
Full Text Available While “scaling up” is a lively topic in network science and Big Data analysis today, my purpose in this essay is to articulate an alternative problem, that of “scaling down,” which I believe will also require increased attention in coming years. “Scaling down” is the problem of how macro-level features of Big Data affect, shape, and evoke lower-level features and processes. I identify four aspects of this problem: the extent to which findings from studies of Facebook and other Big-Data platforms apply to human behavior at the scale of church suppers and department politics where we spend much of our lives; the extent to which the mathematics of scaling might be consistent with behavioral principles, moving beyond a “universal” theory of networks to the study of variation within and between networks; and how a large social field, including its history and culture, shapes the typical representations, interactions, and strategies at local levels in a text or social network.
pyJac: Analytical Jacobian generator for chemical kinetics
Niemeyer, Kyle E.; Curtis, Nicholas J.; Sung, Chih-Jen
2017-06-01
Accurate simulations of combustion phenomena require the use of detailed chemical kinetics in order to capture limit phenomena such as ignition and extinction as well as predict pollutant formation. However, the chemical kinetic models for hydrocarbon fuels of practical interest typically have large numbers of species and reactions and exhibit high levels of mathematical stiffness in the governing differential equations, particularly for larger fuel molecules. In order to integrate the stiff equations governing chemical kinetics, generally reactive-flow simulations rely on implicit algorithms that require frequent Jacobian matrix evaluations. Some in situ and a posteriori computational diagnostics methods also require accurate Jacobian matrices, including computational singular perturbation and chemical explosive mode analysis. Typically, finite differences numerically approximate these, but for larger chemical kinetic models this poses significant computational demands since the number of chemical source term evaluations scales with the square of species count. Furthermore, existing analytical Jacobian tools do not optimize evaluations or support emerging SIMD processors such as GPUs. Here we introduce pyJac, a Python-based open-source program that generates analytical Jacobian matrices for use in chemical kinetics modeling and analysis. In addition to producing the necessary customized source code for evaluating reaction rates (including all modern reaction rate formulations), the chemical source terms, and the Jacobian matrix, pyJac uses an optimized evaluation order to minimize computational and memory operations. As a demonstration, we first establish the correctness of the Jacobian matrices for kinetic models of hydrogen, methane, ethylene, and isopentanol oxidation (number of species ranging 13-360) by showing agreement within 0.001% of matrices obtained via automatic differentiation. We then demonstrate the performance achievable on CPUs and GPUs using py
Figaro, S; Avril, J P; Brouers, F; Ouensanga, A; Gaspard, S
2009-01-30
Adsorption kinetic of molasses wastewaters after anaerobic digestion (MSWD) and melanoidin respectively on activated carbon was studied at different pH. The kinetic parameters could be determined using classical kinetic equations and a recently published fractal kinetic equation. A linear form of this equation can also be used to fit adsorption data. Even with lower correlation coefficients the fractal kinetic equation gives lower normalized standard deviation values than the pseudo-second order model generally used to fit adsorption kinetic data, indicating that the fractal kinetic model is much more accurate for describing the kinetic adsorption data than the pseudo-second order kinetic model.
Crystallization Kinetics within a Generic Modeling Framework
DEFF Research Database (Denmark)
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist V.
2014-01-01
A new and extended version of a generic modeling framework for analysis and design of crystallization operations is presented. The new features of this framework are described, with focus on development, implementation, identification, and analysis of crystallization kinetic models. Issues related...... to the modeling of various kinetic phenomena like nucleation, growth, agglomeration, and breakage are discussed in terms of model forms, model parameters, their availability and/or estimation, and their selection and application for specific crystallization operational scenarios under study. The advantages...... of employing a well-structured model library for storage, use/reuse, and analysis of the kinetic models are highlighted. Examples illustrating the application of the modeling framework for kinetic model discrimination related to simulation of specific crystallization scenarios and for kinetic model parameter...
Sabil, K.M.; Duarte, A.R.C.; Zevenbergen, J.F.; Ahmad, M.M.; Yusup, S.; Omar, A.A.; Peters, C.J.
2010-01-01
A laboratory-scale reactor system is built and operated to measure the kinetic of formation for single and mixed carbon dioxide-tetrahydrofuran hydrates. The T-cycle method, which is used to collect the kinetic data, is briefly discussed. For single carbon dioxide hydrate, the induction time
Kloppenburg, Wybe; Wolthers, BG; Stellaard, F; Elzinga, H; Tepper, T; deJong, PE; Huisman, RM
1. Stable urea isotopes can be used to study urea kinetics in humans, The use of stable urea isotopes far studying urea kinetic parameters in humans on a large scale is hampered by the high costs of the labelled material, We devised a urea dilution for measurement of the distribution volume,
Compilation of kinetic data for geochemical calculations
Energy Technology Data Exchange (ETDEWEB)
Arthur, R.C. [Monitor Scientific, LLC., Denver, Colorado (United States); Savage, D. [Quintessa, Ltd., Nottingham (United Kingdom); Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan). Tokai Works
2000-01-01
Kinetic data, including rate constants, reaction orders and activation energies, are compiled for 34 hydrolysis reactions involving feldspars, sheet silicates, zeolites, oxides, pyroxenes and amphiboles, and for similar reactions involving calcite and pyrite. The data are compatible with a rate law consistent with surface reaction control and transition-state theory, which is incorporated in the geochemical software package EQ3/6 and GWB. Kinetic data for the reactions noted above are strictly compatible with the transition-state rate law only under far-from-equilibrium conditions. It is possible that the data are conceptually consistent with this rate law under both far-from-equilibrium and near-to-equilibrium conditions, but this should be confirmed whenever possible through analysis of original experimental results. Due to limitations in the availability of kinetic data for mine-water reactions, and in order to simplify evaluations of geochemical models of groundwater evolution, it is convenient to assume local-equilibrium in such models whenever possible. To assess whether this assumption is reasonable, a modeling approach accounting for couple fluid flow and water-rock interaction is described that can be use to estimate spatial and temporal scale of local equilibrium. The approach is demonstrated for conditions involving groundwater flow in fractures at JNC's Kamaishi in-situ tests site, and is also used to estimate the travel time necessary for oxidizing surface waters to migrate to the level of a HLW repository in crystalline rock. The question of whether local equilibrium is a reasonable assumption must be addressed using an appropriate modeling approach. To be appropriate for conditions at the Kamaishi site using the modeling approach noted above, the fracture fill must closely approximate a porous mine, groundwater flow must be purely advective and diffusion of solutes across the fracture-host rock boundary must not occur. Moreover, the
NEW DEFINITIONS OF KINETIC VISUAL ACUITY AND KINETIC VISUAL FIELD AND THEIR AGING EFFECTS
Directory of Open Access Journals (Sweden)
Jinglong WU
2009-01-01
However, traditional kinetic visual acuity and kinetic visual field measurements do not factor in the effects of individual differences in simple reaction times. This study identifies problems with the traditional method employed to define kinetic visual acuity and kinetic visual fields, and proposes new definitions of kinetic visual acuity and kinetic visual fields that measure simple reaction times and their aging effects. Simple reaction time tests reveal that simple reaction times of senior citizens are longer than those of younger people. The results of appraisal tests between traditional and new kinetic visual acuity definitions demonstrate the appropriateness of the new kinetic visual acuity definition. The study also takes a quantitative look at the aging effects of kinetic visual fields, measuring kinetic visual field characteristics of senior citizens while assessing space dependence, light dependence and index speed dependence of young people. The results obtained show that kinetic visual field ranges decrease with age, particularly in upward visual fields rather than downward visual fields in all target conditions. Visual field angle reductions in the temple sides of upward visual fields were of particular note.
Malkinson, Dan; Wittenberg, Lea
2015-04-01
Scaling is a fundamental issue in any spatially or temporally hierarchical system. Defining domains and identifying the boundaries of the hierarchical levels may be a challenging task. Hierarchical systems may be broadly classified to two categories: compartmental and continuous ones. Examples of compartmental systems include: governments, companies, computerized networks, biological taxonomy and others. In such systems the compartments, and hence the various levels and their constituents are easily delineated. In contrast, in continuous systems, such as geomorphological, ecological or climatological ones, detecting the boundaries of the various levels may be difficult. We propose that in continuous hierarchical systems a transition from one functional scale to another is associated with increased system variance. Crossing from a domain of one scale to the domain of another is associated with a transition or substitution of the dominant drivers operating in the system. Accordingly we suggest that crossing this boundary is characterized by increased variance, or a "variance leap", which stabilizes, until crossing to the next domain or hierarchy level. To assess this we compiled sediment yield data from studies conducted at various spatial scales and from different environments. The studies were partitioned to ones conducted in undisturbed environments, and those conducted in disturbed environments, specifically by wildfires. The studies were conducted in plots as small as 1 m2, and watersheds larger than 555000 ha. Regressing sediment yield against plot size, and incrementally calculating the variance in the systems, enabled us to detect domains where variance values were exceedingly high. We propose that at these domains scale-crossing occurs, and the systems transition from one hierarchical level to another. Moreover, the degree of the "variance leaps" characterizes the degree of connectivity among the scales.
Trochet, Mickaël; Sauvé-Lacoursière, Alecsandre; Mousseau, Normand
2017-10-01
In spite of the considerable computer speed increase of the last decades, long-time atomic simulations remain a challenge and most molecular dynamical simulations are limited to 1 μ s at the very best in condensed matter and materials science. There is a need, therefore, for accelerated methods that can bridge the gap between the full dynamical description of molecular dynamics and experimentally relevant time scales. This is the goal of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte-Carlo method with on-the-fly catalog building capabilities based on the topological tool NAUTY and the open-ended search method Activation-Relaxation Technique (ART nouveau) that has been applied with success to the study of long-time kinetics of complex materials, including grain boundaries, alloys, and amorphous materials. We present a number of recent algorithmic additions, including the use of local force calculation, two-level parallelization, improved topological description, and biased sampling and show how they perform on two applications linked to defect diffusion and relaxation after ion bombardement in Si.
A comparison of the kinetics of mango drying in open-air, solar, and ...
African Journals Online (AJOL)
This study was undertaken to investigate and compare the kinetics of mango drying using three basic drying methods: open-air drying on wire mesh racks; solar drying in a prototype dryer equipped with solar-powered exhaust fans; and forced-air drying in an Armfield Model UOP8 laboratory-scale tray dryer. Results could ...
Multi-anode microbial electrochemical cells (MXCs) are considered as one of the most promising configurations for scale-up of MXCs, but fundamental understanding of anode kinetics governing current density is limited in the MXCs. In this study we first assessed microbial communi...
The lightning initiation as a noise-induced kinetic transition
Iudin, Dmitry; Rakov, Vladimir
2017-04-01
It is common knowledge that observations of thundercloud electric fields have consistently yielded a peak value that is an order of magnitude weaker than the dielectric strength of air. In this work, initiation of lightning in the thundercloud is regarded as a noise-induced kinetic transition. As a source of the noise we consider the collective stochastic electric field of charged hydrometeors. Above-critical bursts of the stochastic field provide the survival of the free electrons in conditions when the RMS level of fluctuations of the field is significantly less than the air electric strength. The considered kinetic transition has several characteristic features that distinguish it from other mechanisms of lightning initiation. First, due to interaction of electron and ion components the dynamic implementation of this transition is stretched in time interval, which significantly exceeds the development time of ordinary spark discharge. In this case the rapid attachment of electrons is balanced by the processes of their liberation during negative ions destruction. Secondly, ions stochastic drift due to the fine-scale electric field fluctuations plays a significant role in the transition kinetics. From a formal mathematical point of view, this stochastic drift is indistinguishable from advection of a scalar impurity in a turbulent flow. It is shown that the effectiveness of "advective mixing" for a few degree surpasses the efficiency of conventional diffusion. Third, noise-induced explosive growth in the density of free electrons and ions is limited to spatial - temporal clusters that have a fractal structure and covering, as a result, a vanishingly small proportion of the actual area of four-dimensional space-time. As a result in the considered transition the average conductivity of the medium does not significantly change. The proposed kinetic mechanism of the initiation of the lightning discharge provides both amplification of the local electric field in a
Two-fluid sub-grid-scale viscosity in nonlinear simulation of ballooning modes in a heliotron device
Miura, H.; Hamba, F.; Ito, A.
2017-07-01
A large eddy simulation (LES) approach is introduced to enable the study of the nonlinear growth of ballooning modes in a heliotron-type device, by solving fully 3D two-fluid magnetohydrodynamic (MHD) equations numerically over a wide range of parameter space, keeping computational costs as low as possible. A model to substitute the influence of scales smaller than the grid size, at sub-grid scale (SGS), and at the scales larger than it—grid scale (GS)—has been developed for LES. The LESs of two-fluid MHD equations with SGS models have successfully reproduced the growth of the ballooning modes in the GS and nonlinear saturation. The numerical results show the importance of SGS effects on the GS components, or the effects of turbulent fluctuation at small scales in low-wavenumber unstable modes, over the course of the nonlinear saturation process. The results also show the usefulness of the LES approach in studying instability in a heliotron device. It is shown through a parameter survey over many SGS model coefficients that turbulent small-scale components in experiments can contribute to keeping the plasma core pressure from totally collapsing.
Gasda, Sarah E.
2012-07-01
Long-term stabilization of injected carbon dioxide (CO 2) is an essential component of risk management for geological carbon sequestration operations. However, migration and trapping phenomena are inherently complex, involving processes that act over multiple spatial and temporal scales. One example involves centimeter-scale density instabilities in the dissolved CO 2 region leading to large-scale convective mixing that can be a significant driver for CO 2 dissolution. Another example is the potentially important effect of capillary forces, in addition to buoyancy and viscous forces, on the evolution of mobile CO 2. Local capillary effects lead to a capillary transition zone, or capillary fringe, where both fluids are present in the mobile state. This small-scale effect may have a significant impact on large-scale plume migration as well as long-term residual and dissolution trapping. Computational models that can capture both large and small-scale effects are essential to predict the role of these processes on the long-term storage security of CO 2 sequestration operations. Conventional modeling tools are unable to resolve sufficiently all of these relevant processes when modeling CO 2 migration in large-scale geological systems. Herein, we present a vertically-integrated approach to CO 2 modeling that employs upscaled representations of these subgrid processes. We apply the model to the Johansen formation, a prospective site for sequestration of Norwegian CO 2 emissions, and explore the sensitivity of CO 2 migration and trapping to subscale physics. Model results show the relative importance of different physical processes in large-scale simulations. The ability of models such as this to capture the relevant physical processes at large spatial and temporal scales is important for prediction and analysis of CO 2 storage sites. © 2012 Elsevier Ltd.
From kinetic-structure analysis to engineering crystalline fiber networks in soft materials.
Wang, Rong-Yao; Wang, Peng; Li, Jing-Liang; Yuan, Bing; Liu, Yu; Li, Li; Liu, Xiang-Yang
2013-03-07
Understanding the role of kinetics in fiber network microstructure formation is of considerable importance in engineering gel materials to achieve their optimized performances/functionalities. In this work, we present a new approach for kinetic-structure analysis for fibrous gel materials. In this method, kinetic data is acquired using a rheology technique and is analyzed in terms of an extended Dickinson model in which the scaling behaviors of dynamic rheological properties in the gelation process are taken into account. It enables us to extract the structural parameter, i.e. the fractal dimension, of a fibrous gel from the dynamic rheological measurement of the gelation process, and to establish the kinetic-structure relationship suitable for both dilute and concentrated gelling systems. In comparison to the fractal analysis method reported in a previous study, our method is advantageous due to its general validity for a wide range of fractal structures of fibrous gels, from a highly compact network of the spherulitic domains to an open fibrous network structure. With such a kinetic-structure analysis, we can gain a quantitative understanding of the role of kinetic control in engineering the microstructure of the fiber network in gel materials.
Beuria, P. C.; Biswal, S. K.; Mishra, B. K.; Roy, G. G.
2017-03-01
The kinetics of removal of loss on ignition (LOI) by thermal decomposition of hydrated minerals present in natural iron ores (i.e., kaolinite, gibbsite, and goethite) was investigated in a laboratory-scale vertical fluidized bed reactor (FBR) using isothermal methods of kinetic analysis. Experiments in the FBR in batch processes were carried out at different temperatures (300 to 1200°C) and residence time (1 to 30 min) for four different iron ore samples with various LOIs (2.34wt% to 9.83wt%). The operating velocity was maintained in the range from 1.2 to 1.4 times the minimum fluidization velocity ( U mf). We observed that, below a certain critical temperature, the FBR did not effectively reduce the LOI to a desired level even with increased residence time. The results of this study indicate that the LOI level could be reduced by 90% within 1 min of residence time at 1100°C. The kinetics for low-LOI samples (controlled physical moisture removal), followed by a higher activation energy (chemically controlled removal of LOI). In the case of high-LOI samples, three different kinetics mechanisms prevail at different temperature regimes. At temperature up to 450°C, diffusion kinetics prevails (removal of physical moisture); at temperature from 450 to 650°C, chemical kinetics dominates during removal of matrix moisture. At temperatures greater than 650°C, nucleation and growth begins to influence the rate of removal of LOI.
Kinetics of Endophilin N-BAR Domain Dimerization and Membrane Interactions*
Capraro, Benjamin R.; Shi, Zheng; Wu, Tingting; Chen, Zhiming; Dunn, Joanna M.; Rhoades, Elizabeth; Baumgart, Tobias
2013-01-01
The recruitment to plasma membrane invaginations of the protein endophilin is a temporally regulated step in clathrin-mediated endocytosis. Endophilin is believed to sense or stabilize membrane curvature, which in turn likely depends on the dimeric structure of the protein. The dynamic nature of the membrane association and dimerization of endophilin is thus functionally important and is illuminated herein. Using subunit exchange Förster resonance energy transfer (FRET), we determine dimer dissociation kinetics and find a dimerization equilibrium constant orders of magnitude lower than previously published values. We characterize N-BAR domain membrane association kinetics under conditions where the dimeric species predominates, by stopped flow, observing prominent electrostatic sensitivity of membrane interaction kinetics. Relative to membrane binding, we find that protein monomer/dimer species equilibrate with far slower kinetics. Complementary optical microscopy studies reveal strikingly slow membrane dissociation and an increase of dissociation rate constant for a construct lacking the amphipathic segment helix 0 (H0). We attribute the slow dissociation kinetics to higher-order protein oligomerization on the membrane. We incorporate our findings into a kinetic scheme for endophilin N-BAR membrane binding and find a significant separation of time scales for endophilin membrane binding and subsequent oligomerization. This separation may facilitate the regulation of membrane trafficking phenomena. PMID:23482561
Rethinking wave-kinetic theory applied to zonal flows
Parker, Jeffrey
2017-10-01
Over the past two decades, a number of studies have employed a wave-kinetic theory to describe fluctuations interacting with zonal flows. Recent work has uncovered a defect in this wave-kinetic formulation: the system is dominated by the growth of (arbitrarily) small-scale zonal structures. Theoretical calculations of linear growth rates suggest, and nonlinear simulations confirm, that this system leads to the concentration of zonal flow energy in the smallest resolved scales, irrespective of the numerical resolution. This behavior results from the assumption that zonal flows are extremely long wavelength, leading to the neglect of key terms responsible for conservation of enstrophy. A corrected theory, CE2-GO, is presented; it is free of these errors yet preserves the intuitive phase-space mathematical structure. CE2-GO properly conserves enstrophy as well as energy, and yields accurate growth rates of zonal flow. Numerical simulations are shown to be well-behaved and not dependent on box size. The steady-state limit simplifies into an exact wave-kinetic form which offers the promise of deeper insight into the behavior of wavepackets. The CE2-GO theory takes its place in a hierarchy of models as the geometrical-optics reduction of the more complete cumulant-expansion statistical theory CE2. The new theory represents the minimal statistical description, enabling an intuitive phase-space formulation and an accurate description of turbulence-zonal flow dynamics. This work was supported by an NSF Graduate Research Fellowship, a US DOE Fusion Energy Sciences Fellowship, and US DOE Contract Nos. DE-AC52-07NA27344 and DE-AC02-09CH11466.
Improving the Kinetics and Thermodynamics of Mg(BH_{4})_{2} for Hydrogen Storage
Energy Technology Data Exchange (ETDEWEB)
Wood, Brandon [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Klebanoff, Lennie [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Stavila, Vitalie [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Heo, Tae Wook [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ray, Keith [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lee, Jonathan [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Baker, Alex [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Kang, ShinYoung [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Yu, Hui-Chia [Univ. of Michigan, Ann Arbor, MI (United States); Thornton, Katsuyo [Univ. of Michigan, Ann Arbor, MI (United States)
2017-10-31
The objective of this project is to (1) combine theory, synthesis, and characterization across multiple scales to understand the intrinsic kinetic and thermodynamic limitations in MgB_{2}/Mg(BH_{4})_{2}; (2) construct and apply a flexible, validated, multiscale theoretical framework for modeling (de)hydrogenation kinetics of the Mg-B-H system and related metal hydrides; and (3) devise strategies for improving kinetics and thermodynamics, particularly through nanostructuring and doping. The project has an emphasis on understanding and improving rehydrogenation of MgB_{2}, which has generally been less explored and is key to enabling practical use.
SBMLsqueezer 2: context-sensitive creation of kinetic equations in biochemical networks.
Dräger, Andreas; Zielinski, Daniel C; Keller, Roland; Rall, Matthias; Eichner, Johannes; Palsson, Bernhard O; Zell, Andreas
2015-10-09
The size and complexity of published biochemical network reconstructions are steadily increasing, expanding the potential scale of derived computational models. However, the construction of large biochemical network models is a laborious and error-prone task. Automated methods have simplified the network reconstruction process, but building kinetic models for these systems is still a manually intensive task. Appropriate kinetic equations, based upon reaction rate laws, must be constructed and parameterized for each reaction. The complex test-and-evaluation cycles that can be involved during kinetic model construction would thus benefit from automated methods for rate law assignment. We present a high-throughput algorithm to automatically suggest and create suitable rate laws based upon reaction type according to several criteria. The criteria for choices made by the algorithm can be influenced in order to assign the desired type of rate law to each reaction. This algorithm is implemented in the software package SBMLsqueezer 2. In addition, this program contains an integrated connection to the kinetics database SABIO-RK to obtain experimentally-derived rate laws when desired. The described approach fills a heretofore absent niche in workflows for large-scale biochemical kinetic model construction. In several applications the algorithm has already been demonstrated to be useful and scalable. SBMLsqueezer is platform independent and can be used as a stand-alone package, as an integrated plugin, or through a web interface, enabling flexible solutions and use-case scenarios.
Jacques Polieri: Kinetic Theatre Space
Directory of Open Access Journals (Sweden)
Juan Ignacio Prieto López
2015-10-01
Full Text Available Between the First and Second World War the definition of the new type of theater building was one of the main tasks of the European Avantgarde. In its design and theoretical formulation were poets, playwrights, theater directors, architects, painters, actors, engineers… from different countries and art movements. Despite the collaboration of the leading members of the Avant-garde like Marinetti, Moholy-Nagy, Kiesler, El Lissitzky, Gropius… none of these proposals were built because of their radical and utopian characteristics. It was a young French theater director, Jacques Polieri, who became the main compiler and prompter of those proposals in postwar Europe in two issues of the French journal Aujourd´hui, art et architecture. The first of them published in May 1958, under the title “Cinquante ans de recherches dans le spectacle” collected the most important experiences in theory, scenography, technic, and theater architecture in the interwar period. Polieri worked with different architects in several projects for theater buildings, whose main feature was the mobility of all their elements and components, trying to get a dynamic experience during the performance. Those proposals related to Kinetic Art, were published in a second issue of Aujourd´hui, art et architecture entitled “Scénographie Nouvelle” in October 1963.
Statistics of Magnetic Reconnection X-Lines in Kinetic Turbulence
Haggerty, C. C.; Parashar, T.; Matthaeus, W. H.; Shay, M. A.; Wan, M.; Servidio, S.; Wu, P.
2016-12-01
In this work we examine the statistics of magnetic reconnection (x-lines) and their associated reconnection rates in intermittent current sheets generated in turbulent plasmas. Although such statistics have been studied previously for fluid simulations (e.g. [1]), they have not yet been generalized to fully kinetic particle-in-cell (PIC) simulations. A significant problem with PIC simulations, however, is electrostatic fluctuations generated due to numerical particle counting statistics. We find that analyzing gradients of the magnetic vector potential from the raw PIC field data identifies numerous artificial (or non-physical) x-points. Using small Orszag-Tang vortex PIC simulations, we analyze x-line identification and show that these artificial x-lines can be removed using sub-Debye length filtering of the data. We examine how turbulent properties such as the magnetic spectrum and scale dependent kurtosis are affected by particle noise and sub-Debye length filtering. We subsequently apply these analysis methods to a large scale kinetic PIC turbulent simulation. Consistent with previous fluid models, we find a range of normalized reconnection rates as large as ½ but with the bulk of the rates being approximately less than to 0.1. [1] Servidio, S., W. H. Matthaeus, M. A. Shay, P. A. Cassak, and P. Dmitruk (2009), Magnetic reconnection and two-dimensional magnetohydrodynamic turbulence, Phys. Rev. Lett., 102, 115003.
Clinker Burning Kinetics and Mechanism
DEFF Research Database (Denmark)
Telschow, Samira
dimensions, rotation velocity, temperature, gas composition, heat transfer phenomena, etc. These conditions can only be partly simulated in ordinary lab-scale experiments. Thus, the objectives of this project have been to establish test equipment to simulate the industrial clinker burning process...
Azo compound degradation kinetics and halonitromethane formation kinetics during chlorination.
Fu, Jing; Wang, Xiaomao; Bai, Weiliang; Yang, Hongwei; Xie, Yuefeng F
2017-05-01
The chlorination of azo compounds can produce halonitromethanes (HNMs), which have attracted increasing concern due to their high genotoxicity. By impacting the speciation of chlorine and azo compounds, pH impacts apparent second-order rate constants of Methyl Orange (MO, 27.5-1.4 × 10(3) M(-1) s(-1)), Acid Orange II (AO, 16.7-99.3 M(-1) s(-1)), and Acid Red 1 (AR 1, 3.7-72.5 M(-1) s(-1)) (pH range 6.3-9.0). The two-compartment first-order model successfully described the chloropicrin (TCNM) formation kinetics, suggesting that both fast- and slow-reacting precursors of TCNM are generated from the chlorination of azo compounds. The ratios between fast and slow formation rate constants for MO and AO were 15.6-5.4 × 10(2), while that of AR 1 was 9.8-19.4 (pH range 6.5-9.0). The fraction of the fast-reacting TCNM precursors decreased with increasing pH for MO and AO; while that for AR 1 decreased when pH increased from 6.5 to 8.0, and then increased when pH increased from 8.0 to 9.0. The impact of pH on TCNM formation was also precursor-specific. The highest molar yields of TCNM predicted from the model in this study were 2.4%, 2.5%, and 1.5% for MO, AO, and AR 1, respectively. The study demonstrates that azo compounds are important HNM precursors, and pose a potential threat to drinking water safety. Copyright © 2017 Elsevier Ltd. All rights reserved.
Research in chemical kinetics, v.2
1994-01-01
This is the second volume in a new series, which aims to publish authoritative review articles on a wide range of exciting and contemporary topics in gas and condensed phase kinetics. Research in Chemical Kinetics complements the acclaimed series Comprehensive Chemical Kinetics, and is edited by the same team of professionals. The reviews contained in this volume are concise, topical accounts of specific research written by acknowledged experts. The authors summarize their latest work and place it in a general context. Particular strengths of the volume are the quality of the c
Liquefaction chemistry and kinetics: Hydrogen utilization studies
Energy Technology Data Exchange (ETDEWEB)
Rothenberger, K.S.; Warzinski, R.P.; Cugini, A.V. [Pittsburgh Energy Technology Center, PA (United States)] [and others
1995-12-31
The objectives of this project are to investigate the chemistry and kinetics that occur in the initial stages of coal liquefaction and to determine the effects of hydrogen pressure, catalyst activity, and solvent type on the quantity and quality of the products produced. The project comprises three tasks: (1) preconversion chemistry and kinetics, (2) hydrogen utilization studies, and (3) assessment of kinetic models for liquefaction. The hydrogen utilization studies work will be the main topic of this report. However, the other tasks are briefly described.
Isoconversional kinetics of thermally stimulated processes
Vyazovkin, Sergey
2015-01-01
The use of isoconversional kinetic methods for analysis of thermogravimetric and calorimetric data on thermally stimulated processes is quickly growing in popularity. The purpose of this book is to create the first comprehensive resource on the theory and applications of isoconversional methodology. The book introduces the reader to the kinetics of physical and chemical condensed phase processes that occur as a result of changing temperature and discusses how isoconversional analysis can provide important kinetic insights into them. The book will help the readers to develop a better understanding of the methodology, and promote its efficient usage and successful development.
Chemical Kinetic Modeling of 2-Methylhexane Combustion
Mohamed, Samah Y.
2015-03-30
Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.
The evolution of enzyme kinetic power.
Keleti, T.; Welch, G. R.
1984-01-01
Evolution of the kinetic potential of enzyme reactions is discussed. Quantitative assessment of the evolution of enzyme action has usually focused on optimization of the parametric ratio kcat./Km, which is the apparent second-order rate constant for the reaction of free substrate with free enzyme to give product. We propose that the general form kcat.[E]T/Km (where [E]T is total enzyme concentration), which is designated the 'kinetic power', is the real measure of kinetic/catalytic potential ...
Nuclear reactor kinetics and plant control
Oka, Yoshiaki
2013-01-01
Understanding time-dependent behaviors of nuclear reactors and the methods of their control is essential to the operation and safety of nuclear power plants. This book provides graduate students, researchers, and engineers in nuclear engineering comprehensive information on both the fundamental theory of nuclear reactor kinetics and control and the state-of-the-art practice in actual plants, as well as the idea of how to bridge the two. The first part focuses on understanding fundamental nuclear kinetics. It introduces delayed neutrons, fission chain reactions, point kinetics theory, reactivit
Energy Technology Data Exchange (ETDEWEB)
Friar, J.L.
1998-12-01
Nuclear scales are discussed from the nuclear physics viewpoint. The conventional nuclear potential is characterized as a black box that interpolates nucleon-nucleon (NN) data, while being constrained by the best possible theoretical input. The latter consists of the longer-range parts of the NN force (e.g., OPEP, TPEP, the {pi}-{gamma} force), which can be calculated using chiral perturbation theory and gauged using modern phase-shift analyses. The shorter-range parts of the force are effectively parameterized by moments of the interaction that are independent of the details of the force model, in analogy to chiral perturbation theory. Results of GFMC calculations in light nuclei are interpreted in terms of fundamental scales, which are in good agreement with expectations from chiral effective field theories. Problems with spin-orbit-type observables are noted.
When Feedback Fails: The Scaling and Saturation of Star Formation Efficiency
Y Grudic, Michael; Hopkins, Philip F.; Faucher-Giguere, Claude-Andre; Quataert, Eliot; Murray, Norman W.; Keres, Dusan
2017-06-01
We present a suite of 3D multi-physics MHD simulations following star formation in isolated turbulent molecular gas disks ranging from 5 to 500 parsecs in radius. These simulations are designed to survey the range of surface densities between those typical of Milky Way GMCs (˜100 M⊙pc-2) and extreme ULIRG environments (˜104M⊙pc-2) so as to map out the scaling of star formation efficiency (SFE) between these two regimes. The simulations include prescriptions for supernova, stellar wind, and radiative feedback, which we find to be essential in determining both the instantaneous (ɛff) and integrated (ɛint) star formation efficiencies. In all simulations, the gas disks form stars until a critical stellar mass has been reached and the remaining gas is blown out by stellar feedback. We find that surface density is the best predictor of ɛint of all of the gas cloud's global properties, as suggested by analytic force balance arguments from previous works. Furthermore, SFE eventually saturates to ˜1 at high surface density, with very good agreement across different spatial scales. We also find a roughly proportional relationship between ɛff and ɛint. These results have implications for star formation in galactic disks, the nature and fate of nuclear starbursts, and the formation of bound star clusters. The scaling of ɛff also contradicts star formation models in which ɛff˜1% universally, including popular subgrid models for galaxy simulations.
Directory of Open Access Journals (Sweden)
A. Kleidon
2013-01-01
Full Text Available The organization of drainage basins shows some reproducible phenomena, as exemplified by self-similar fractal river network structures and typical scaling laws, and these have been related to energetic optimization principles, such as minimization of stream power, minimum energy expenditure or maximum "access". Here we describe the organization and dynamics of drainage systems using thermodynamics, focusing on the generation, dissipation and transfer of free energy associated with river flow and sediment transport. We argue that the organization of drainage basins reflects the fundamental tendency of natural systems to deplete driving gradients as fast as possible through the maximization of free energy generation, thereby accelerating the dynamics of the system. This effectively results in the maximization of sediment export to deplete topographic gradients as fast as possible and potentially involves large-scale feedbacks to continental uplift. We illustrate this thermodynamic description with a set of three highly simplified models related to water and sediment flow and describe the mechanisms and feedbacks involved in the evolution and dynamics of the associated structures. We close by discussing how this thermodynamic perspective is consistent with previous approaches and the implications that such a thermodynamic description has for the understanding and prediction of sub-grid scale organization of drainage systems and preferential flow structures in general.
Implications of scale-independent habitat specialization on persistence of a rare small mammal
Directory of Open Access Journals (Sweden)
Robert Klinger
2015-01-01
Full Text Available We assessed the habitat use patterns of the Amargosa vole Microtus californicus scirpensis, an endangered rodent endemic to wetland vegetation along a 3.5 km stretch of the Amargosa River in the Mojave Desert, USA. Our goals were to: (1 quantify the vole’s abundance, occupancy rates and habitat selection patterns along gradients of vegetation cover and spatial scale; (2 identify the processes that likely had the greatest influence on its habitat selection patterns. We trapped voles monthly in six 1 ha grids from January to May 2012 and measured habitat structure at subgrid (225m2 and trap (1m2 scales in winter and spring seasons. Regardless of scale, analyses of density, occupancy and vegetation structure consistently indicated that voles occurred in patches of bulrush (Schoenoplectus americanus; Cyperaceae where cover >50%. The majority of evidence indicates the vole’s habitat selectivity is likely driven by bulrush providing protection from intense predation. However, a combination of selective habitat use and limited movement resulted in a high proportion of apparently suitable bulrush patches being unoccupied. This suggests the Amargosa vole’s habitat selection behavior confers individual benefits but may not allow the overall population to persist in a changing environment.
Implications of scale-independent habitat specialization on persistence of a rare small mammal
Cleaver, Michael; Klinger, Robert C.; Anderson, Steven T.; Maier, Paul A.; Clark, Jonathan
2015-01-01
We assessed the habitat use patterns of the Amargosa vole Microtus californicus scirpensis , an endangered rodent endemic to wetland vegetation along a 3.5 km stretch of the Amargosa River in the Mojave Desert, USA. Our goals were to: (1) quantify the vole’s abundance, occupancy rates and habitat selection patterns along gradients of vegetation cover and spatial scale; (2) identify the processes that likely had the greatest influence on its habitat selection patterns. We trapped voles monthly in six 1 ha grids from January to May 2012 and measured habitat structure at subgrid (View the MathML source225m2) and trap (View the MathML source1m2) scales in winter and spring seasons. Regardless of scale, analyses of density, occupancy and vegetation structure consistently indicated that voles occurred in patches of bulrush (Schoenoplectus americanus ; Cyperaceae) where cover >50%. The majority of evidence indicates the vole's habitat selectivity is likely driven by bulrush providing protection from intense predation. However, a combination of selective habitat use and limited movement resulted in a high proportion of apparently suitable bulrush patches being unoccupied. This suggests the Amargosa vole's habitat selection behavior confers individual benefits but may not allow the overall population to persist in a changing environment.
Progress in antenna coupled kinetic inductance detectors
Baryshev, A.; Baselmans, J.J.A.; Freni, A.; Gerini, G.; Hoevers, H.; Iacono, A.; Neto, A.
2011-01-01
This paper describes the combined Dutch efforts toward the development of large wideband focal plane array receivers based on kinetic inductance detectors (KIDs). Taking into account strict electromagnetic and detector sensitivity requirements for future ground and space based observatories, this
Fundamental aspects of plasma chemical physics kinetics
Capitelli, Mario; Colonna, Gianpiero; Esposito, Fabrizio; Gorse, Claudine; Hassouni, Khaled; Laricchiuta, Annarita; Longo, Savino
2016-01-01
Describing non-equilibrium "cold" plasmas through a chemical physics approach, this book uses the state-to-state plasma kinetics, which considers each internal state as a new species with its own cross sections. Extended atomic and molecular master equations are coupled with Boltzmann and Monte Carlo methods to solve the electron energy distribution function. Selected examples in different applied fields, such as microelectronics, fusion, and aerospace, are presented and discussed including the self-consistent kinetics in RF parallel plate reactors, the optimization of negative ion sources and the expansion of high enthalpy flows through nozzles of different geometries. The book will cover the main aspects of the state-to-state kinetic approach for the description of nonequilibrium cold plasmas, illustrating the more recent achievements in the development of kinetic models including the self-consistent coupling of master equations and Boltzmann equation for electron dynamics. To give a complete portrayal, the...
Electron Kinetics in Hypersonic Plasmas Project
National Aeronautics and Space Administration — The goal of this SBIR project is to advance the state-of-the-art in computations of hypersonic plasmas by adding high-fidelity kinetic models for electrons. Electron...
Cocoa Bean (Theobroma cacao L.) Drying Kinetics
National Research Council Canada - National Science Library
Chinenye, Ndukwu MacManus; Ogunlowo, A.S; Olukunle, O.J
2011-01-01
.... In this work, the experimental drying kinetics of foreign species was investigated, and the experiments were carried out under isothermal conditions, using heated batch drier at 55, 70 and 81 °C...
Nitrogen uptake kinetics of freshly isolated zooxanthellae
Digital Repository Service at National Institute of Oceanography (India)
Wafar, M.V.M.; Wafar, S.; Rajkumar, R.
Zooxanthellae freshly isolated from the coral host Pocillopora damicornis exhibited substrate-saturable uptake kinetics for ammonium, nitrate and urea. Maximum uptake velocity for ammonium [10.1 nmol. ( mu chl-a)./1h/1] was greater than...
A multiscale numerical study into the cascade of kinetic energy leading to severe local storms
Paine, D. A.; Kaplan, M. L.
1977-01-01
The cascade of kinetic energy from macro- through mesoscales is studied on the basis of a nested grid system used to solve a set of nonlinear differential equations. The kinetic energy cascade and the concentration of vorticity through the hydrodynamic spectrum provide a means for predicting the location and intensity of severe weather from large-scale data sets. A mechanism described by the surface pressure tendency equation proves to be important in explaining how initial middle-tropospheric mass-momentum imbalances alter the low-level pressure field.
Determination of solvation kinetics in supercritical fluids
Energy Technology Data Exchange (ETDEWEB)
Bright, F.V.
1993-01-01
Objective was to study solvation processes in pure and entrainer-modified supercritical fluids. Specific topics were: Kinetics for solvation in supercritical media, influence on entrainers on solvation, reversibility of solvation, effects of solvation on intramolecular solute-solute interaction kinetics, and impact of fluid density on these processes. Time-resolved fluorescence spectroscopy was used as the main analytical tool. A summary is given of the 2.5 years' research.
Thermal physics kinetic theory and thermodynamics
Singh, Devraj; Yadav, Raja Ram
2016-01-01
THERMAL PHYSICS: Kinetic Theory and Thermodynamics is designed for undergraduate course in Thermal Physics and Thermodynamics. The book provides thorough understanding of the fundamental principles of the concepts in Thermal Physics. The book begins with kinetic theory, then moves on liquefaction, transport phenomena, the zeroth, first, second and third laws, thermodynamics relations and thermal conduction. The book concluded with radiation phenomenon. KEY FEATURES: * Include exercises * Short Answer Type Questions * Long Answer Type Questions * Numerical Problems * Multiple Choice Questions
NLTE4 Plasma Population Kinetics Database
SRD 159 NLTE4 Plasma Population Kinetics Database (Web database for purchase) This database contains benchmark results for simulation of plasma population kinetics and emission spectra. The data were contributed by the participants of the 4th Non-LTE Code Comparison Workshop who have unrestricted access to the database. The only limitation for other users is in hidden labeling of the output results. Guest users can proceed to the database entry page without entering userid and password.