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Sample records for mdcnev model formulation

  1. HIGH-LEVEL WASTE GLASS FORMULATION MODEL SENSITIVITY STUDY 2009 GLASS FORMULATION MODEL VERSUS 1996 GLASS FORMULATION MODEL

    SciTech Connect

    BELSHER JD; MEINERT FL

    2009-12-07

    This document presents the differences between two HLW glass formulation models (GFM): The 1996 GFM and 2009 GFM. A glass formulation model is a collection of glass property correlations and associated limits, as well as model validity and solubility constraints; it uses the pretreated HLW feed composition to predict the amount and composition of glass forming additives necessary to produce acceptable HLW glass. The 2009 GFM presented in this report was constructed as a nonlinear optimization calculation based on updated glass property data and solubility limits described in PNNL-18501 (2009). Key mission drivers such as the total mass of HLW glass and waste oxide loading are compared between the two glass formulation models. In addition, a sensitivity study was performed within the 2009 GFM to determine the effect of relaxing various constraints on the predicted mass of the HLW glass.

  2. Rheology of Model Dough Formulation

    NASA Astrophysics Data System (ADS)

    Desai, Kiran; Lele, Smita; Lele, Ashish

    2008-07-01

    Dough is generally considered a viscoelastic material, and its elasticity is attributed to the hydrated gluten matrix. Since starch is a major constituent of flour (˜70 wt% on dry basis) we may expect it to contribute to dough rheology in a non-trivial manner. Considering dough to belong to the generic class of soft solid materials, we use the Strain-Rate Frequency Superposition (SRFS) technique to study rheology of various model dough compositions in which the starch/gluten ratio is systematically varied from 100/0 to 0/100. We find that for compositions containing 0-25% gluten the SRFS superposition principle works well, while for compositions containing greater than 25% gluten the quality of SRFS mastercurves deteriorates gradually. Thus we propose that starch particles contribute substantially to the rheology of dough containing up to 25% gluten.

  3. Gurson's Model: ALE Formulation and Strain Localization

    SciTech Connect

    Cunda, Luiz A. B. da; Creus, Guillermo J.

    2007-05-17

    This paper presents a brief review of Gurson's damage model, employed to describes the strength degradation in ductile metals submitted to large plastic deformations. The damage model is applied using finite elements and an Arbitrary Lagrangian-Eulerian formulation (ALE), to ensure a better quality to the finite elements mesh. The study of the combined application of ALE and Gurson approach to damage modeling and strain localization is the object of this paper.

  4. Renormalization of stochastic lattice models: basic formulation.

    PubMed

    Haselwandter, Christoph A; Vvedensky, Dimitri D

    2007-10-01

    We describe a general method for the multiscale analysis of stochastic lattice models. Beginning with a lattice Langevin formulation of site fluctuations, we derive stochastic partial differential equations by regularizing the transition rules of the model. Subsequent coarse graining is accomplished by calculating renormalization-group (RG) trajectories from initial conditions determined by the regularized atomistic models. The RG trajectories correspond to hierarchies of continuum equations describing lattice models over expanding length and time scales. These continuum equations retain a quantitative connection over different scales, as well as to the underlying atomistic dynamics. This provides a systematic method for the derivation of continuum equations from the transition rules of lattice models for any length and time scales. As an illustration we consider the one-dimensional (1D) Wolf-Villain (WV) model [Europhys. Lett. 13, 389 (1990)]. The RG analysis of this model, which we develop in detail, is generic and can be applied to a wide range of conservative lattice models. The RG trajectory of the 1D WV model shows a complex crossover sequence of linear and nonlinear stochastic differential equations, which is in excellent agreement with kinetic Monte Carlo simulations of this model. We conclude by discussing possible applications of the multiscale method described here to other nonequilibrium systems. PMID:17994944

  5. A Formulation of the Interactive Evaluation Model

    PubMed Central

    Walsh, Peter J.; Awad-Edwards, Roger; Engelhardt, K. G.; Perkash, Inder

    1985-01-01

    The development of highly technical devices for specialized users requires continual feedback from potential users to the project team designing the device to assure that a useful product will result. This necessity for user input is the basis for the Interactive Evaluation Model which has been applied to complex computer assisted robotic aids for individuals with disabilities and has wide application to the development of a variety of technical devices. We present a preliminary mathematical formulation of the Interactive Evaluation Model which maximizes the rate of growth toward success, at a constant cost rate, of the efforts of a team having the diverse expertises needed to produce a complex technical product. Close interaction is simulated by a growth rate which is a multiplicative product involving the number of participants within a given class of necessary expertise and evaluation is included by demanding that users form one of the necessary classes. In the multipliers, the number of class participants is raised to a power termed the class weight exponent. In the simplest case, the optimum participant number varies as the ratio of the class weight exponent to the average class cost. An illustrative example, based on our experience with medical care assistive aids, shows the dramatic cost reduction possible with users on the team.

  6. Formulation and Application of the Generalized Multilevel Facets Model

    ERIC Educational Resources Information Center

    Wang, Wen-Chung; Liu, Chih-Yu

    2007-01-01

    In this study, the authors develop a generalized multilevel facets model, which is not only a multilevel and two-parameter generalization of the facets model, but also a multilevel and facet generalization of the generalized partial credit model. Because the new model is formulated within a framework of nonlinear mixed models, no efforts are…

  7. Model Formulation for Physics Problem Solving. Draft.

    ERIC Educational Resources Information Center

    Novak, Gordon S., Jr.

    The major task in solving a physics problem is to construct an appropriate model of the problem in terms of physical principles. The functions performed by such a model, the information which needs to be represented, and the knowledge used in selecting and instantiating an appropriate model are discussed. An example of a model for a mechanics…

  8. AERMOD: MODEL FORMULATION AND EVALUATION RESULTS

    EPA Science Inventory

    AERMOD is an advanced plume model that incorporates updated treatments of the boundary layer theory, understanding of turbulence and dispersion, and includes handling of terrain interactions. This paper presents an overview of AERMOD's features relative to ISCST3.

    AERM...

  9. AERMOD: Model formulation and evaluation results

    SciTech Connect

    Paine, R.J.; Lee, R.; Brode, R.; Wilson, R.; Cimorelli, A.; Perry, S.G.; Weil, J.; Venkatram, A.; Peters, W.

    1999-07-01

    AERMOD is an advanced plume model that incorporates updated treatments of the boundary layer theory, understanding of turbulence and dispersion, and includes handling of terrain interactions. This paper presents an overview of AERMOD's features relative to ISCST3. AERMOD has been evaluated on 10 databases, which include flat and hilly terrain areas, urban and rural sites, and a mixture of tracer experiments as well as routine monitoring networks with a limited number of fixed monitoring sites. This paper presents a summary of the evaluation results of AERMOD with these diverse databases.

  10. AERMOD: Model formulation and evaluation results

    SciTech Connect

    Paine, R.; Lee, R.; Brode, R.; Wilson, R.; Cimorelli, A.

    1999-07-01

    AERMOD is an advanced plume model that incorporates update treatment of the boundary treatments of the boundary layer theory, understanding of turbulence and dispersion, and includes handling of terrain interactions. This paper presents an overview of AERMOD`s features relatives of ISCST3. AERMOD has been evaluated on 10 databases, which include flat and hilly terrain areas, urban and rural sites, and a mixture of tracer experiments as well as routine monitoring networks with a limited number of fixed monitoring sites. This paper presents a summary of the evaluation results of AERMOD with these diverse databases.

  11. Stable and flux-conserved meshfree formulation to model shocks

    NASA Astrophysics Data System (ADS)

    Roth, Michael J.; Chen, Jiun-Shyan; Slawson, Thomas R.; Danielson, Kent T.

    2016-05-01

    Accurate shock modeling requires that two critical issues be addressed: (1) correct representation of the essential shock physics, and (2) control of Gibbs phenomenon oscillation at the discontinuity. In this work a stable (oscillation limiting) and flux-conserved formulation under the reproducing kernel particle method is developed for shock modeling. A smoothed flux divergence is constructed under the framework of stabilized conforming nodal integration, which is locally-enriched with a Riemann solution to satisfy the entropy production constraints. This Riemann-enriched flux divergence is embedded into the reproducing kernel formulation through a velocity correction that also provides oscillation control at the shock. The correction is constrained to the shock region by an automatic shock detection algorithm that is constructed using the intrinsic spectral decomposition feature of the reproducing kernel approximation. Several numerical examples are provided to verify accuracy of the proposed formulation.

  12. Mechanistic model and analysis of doxorubicin release from liposomal formulations.

    PubMed

    Fugit, Kyle D; Xiang, Tian-Xiang; Choi, Du H; Kangarlou, Sogol; Csuhai, Eva; Bummer, Paul M; Anderson, Bradley D

    2015-11-10

    Reliable and predictive models of drug release kinetics in vitro and in vivo are still lacking for liposomal formulations. Developing robust, predictive release models requires systematic, quantitative characterization of these complex drug delivery systems with respect to the physicochemical properties governing the driving force for release. These models must also incorporate changes in release due to the dissolution media and methods employed to monitor release. This paper demonstrates the successful development and application of a mathematical mechanistic model capable of predicting doxorubicin (DXR) release kinetics from liposomal formulations resembling the FDA-approved nanoformulation DOXIL® using dynamic dialysis. The model accounts for DXR equilibria (e.g. self-association, precipitation, ionization), the change in intravesicular pH due to ammonia release, and dialysis membrane transport of DXR. The model was tested using a Box-Behnken experimental design in which release conditions including extravesicular pH, ammonia concentration in the release medium, and the dilution of the formulation (i.e. suspension concentration) were varied. Mechanistic model predictions agreed with observed DXR release up to 19h. The predictions were similar to a computer fit of the release data using an empirical model often employed for analyzing data generated from this type of experimental design. Unlike the empirical model, the mechanistic model was also able to provide reasonable predictions of release outside the tested design space. These results illustrate the usefulness of mechanistic modeling to predict drug release from liposomal formulations in vitro and its potential for future development of in vitro - in vivo correlations for complex nanoformulations. PMID:26310713

  13. BF Models in Dual Formulations of Linearized Gravity

    SciTech Connect

    Bizdadea, Constantin; Cioroianu, Eugen M.; Danehkar, Ashbiz; Iordache, Marius; Saliu, Solange O.; Sararu, Silviu C.

    2009-05-22

    The case of couplings in D = 5 between a simple, maximal BF model and the dual formulation of linearized gravity is considered. All the possible interactions are exhausted by means of computing the 'free' local BRST cohomology in ghost number zero.

  14. On the formulation of a crystal plasticity model.

    SciTech Connect

    Marin, Esteban B.

    2006-08-01

    This report presents the formulation of a crystal elasto-viscoplastic model and the corresponding integration scheme. The model is suitable to represent the isothermal, anisotropic, large deformation of polycrystalline metals. The formulation is an extension of a rigid viscoplastic model to account for elasticity effects, and incorporates a number of changes with respect to a previous formulation [Marin & Dawson, 1998]. This extension is formally derived using the well-known multiplicative decomposition of the deformation gradient into an elastic and plastic components, where the elastic part is additionally decomposed into the elastic stretch V{sup e} and the proper orthogonal R{sup e} tensors. The constitutive equations are written in the intermediate, stress-free configuration obtained by unloading the deformed crystal through the elastic stretch V{sup e-}. The model is framed in a thermodynamic setting, and developed initially for large elastic strains. The crystal equations are then specialized to the case of small elastic strains, an assumption typically valid for metals. The developed integration scheme is implicit and proceeds by separating the spherical and deviatoric crystal responses. An ''approximate'' algorithmic material moduli is also derived for applications in implicit numerical codes. The model equations and their integration procedure have been implemented in both a material point simulator and a commercial finite element code. Both implementations are validated by solving a number of examples involving aggregates of either face centered cubic (FCC) or hexagonal close-packed (HCP) crystals subjected to different loading paths.

  15. Finite element formulation of biphasic poroviscoelastic model for articular cartilage.

    PubMed

    Suh, J K; Bai, S

    1998-04-01

    The purpose of the present study was to develop a computationally efficient finite element model that could be useful for parametric analysis of the biphasic poroviscoelastic (BPVE) behavior of articular cartilage under various loading conditions. The articular cartilage was modeled as the BPVE mixture of a porous, linear viscoelastic, and incompressible solid and an inviscid and incompressible fluid. A finite element (FE) formulation of the BPVE model was developed using two different algorithms, the continuous and discrete spectrum relaxation functions for the viscoelasticity of the solid matrix. These algorithms were applied to the creep and stress relaxation responses to the confined compression of articular cartilage, and a comparison of their performances was made. It was found that the discrete spectrum algorithm significantly saved CPU time and memory, as compared to the continuous spectrum algorithm. The consistency analysis for the present FE formulation was performed in comparison with the IMSL, a commercially available numerical software package. It was found that the present FE formulation yielded consistent results in predicting model behavior, whereas the IMSL subroutine produced inconsistent results in the velocity field, and thereby in the strain calculation. PMID:10412380

  16. Generic element formulation for modelling bolted lap joints

    NASA Astrophysics Data System (ADS)

    Ahmadian, Hamid; Jalali, Hassan

    2007-07-01

    Joints have significant effects on the dynamic response of the assembled structures due to existence of two non-linear mechanisms in their interface, namely slipping and slapping. These mechanisms affect the structural response by adding considerable damping into the structure and lowering the natural frequencies due to the stiffness softening. Neglecting these effects in modelling of joints produces errors in predictions of the structure responses. In this paper, a non-linear generic element formulation is developed for modelling bolted lap joints. The generic element is formed by satisfying all conditions that are known for a joint interface and hence providing a non-linear parametric formulation for the families of allowable joint models. Dynamic response of the developed model for the assembled structure including the generic joint interface element is obtained using the incremental harmonic balance (IHB) method. The generic parameters of the joint are identified by minimising the difference between the model response obtained from IHB method and the observed behaviour of the structure. The procedure is demonstrated by modelling an actual structure containing a single lap bolted joint in the middle. The frequency responses of the structure around the first two resonance frequencies are measured by exciting the structure using a sinusoidal force at each individual frequency. The measured responses are compared with the predictions of the model containing a parametric generic joint element. The parameters of the joint interface model are successfully identified by minimising the difference between the measured responses and the model predictions.

  17. Gauge invariant formulation and bosonisation of the Schwinger model

    NASA Astrophysics Data System (ADS)

    Kijowski, J.; Rudolph, G.; Rudolph, M.

    1998-02-01

    The functional integral of the massless Schwinger model in (1+1) dimensions is reduced to an integral in terms of local gauge invariant quantities. It turns out that this approach leads to a natural bosonisation scheme, yielding, in particular the famous ``bosonisation rule'' and giving some deeper insight into the nature of the bosonisation phenomenon. As an application, the chiral anomaly is calculated within this formulation.

  18. The Pantex Process model: Formulations of the evaluation planning module

    SciTech Connect

    JONES,DEAN A.; LAWTON,CRAIG R.; LIST,GEORGE FISHER; TURNQUIST,MARK ALAN

    1999-12-01

    This paper describes formulations of the Evaluation Planning Module that have been developed since its inception. This module is one of the core algorithms in the Pantex Process Model, a computerized model to support production planning in a complex manufacturing system at the Pantex Plant, a US Department of Energy facility. Pantex is responsible for three major DOE programs -- nuclear weapons disposal, stockpile evaluation, and stockpile maintenance -- using shared facilities, technicians, and equipment. The model reflects the interactions of scheduling constraints, material flow constraints, and the availability of required technicians and facilities.

  19. Space-time formulation for finite element modeling of superconductors

    SciTech Connect

    Ashworth, Stephen P; Grilli, Francesco; Sirois, Frederic; Laforest, Marc

    2008-01-01

    In this paper we present a new model for computing the current density and field distributions in superconductors by means of a periodic space-time formulation for finite elements (FE). By considering a space dimension as time, we can use a static model to solve a time dependent problem. This allows overcoming one of the major problems of FE modeling of superconductors: the length of simulations, even for relatively simple cases. We present our first results and compare them to those obtained with a 'standard' time-dependent method and with analytical solutions.

  20. EMPIRICAL MODEL FOR FORMULATION OF CRYSTAL-TOLERANT HLW GLASSES

    SciTech Connect

    KRUGER AA; MATYAS J; HUCKLEBERRY AR; VIENNA JD; RODRIGUEZ CA

    2012-03-07

    Historically, high-level waste (HLW) glasses have been formulated with a low liquideus temperature (T{sub L}), or temperature at which the equilibrium fraction of spinel crystals in the melt is below 1 vol % (T{sub 0.01}), nominally below 1050 C. These constraints cannot prevent the accumulation of large spinel crystals in considerably cooler regions ({approx} 850 C) of the glass discharge riser during melter idling and significantly limit the waste loading, which is reflected in a high volume of waste glass, and would result in high capital, production, and disposal costs. A developed empirical model predicts crystal accumulation in the riser of the melter as a function of concentration of spinel-forming components in glass, and thereby provides guidance in formulating crystal-tolerant glasses that would allow high waste loadings by keeping the spinel crystals small and therefore suspended in the glass.

  1. EMPIRICAL MODEL FOR FORMULATION OF CRYSTAL-TOLERANT HLW GLASSES

    SciTech Connect

    Matyas, Josef; Huckleberry, Adam R.; Rodriguez, Carmen P.; Vienna, John D.; Kruger, Albert A.

    2012-11-07

    Historically, high-level waste (HLW) glasses have been formulated with a low liquidus temperature (TL), or temperature at which the equilibrium fraction of spinel crystals in the melt is below 1 vol % (T0.01), nominally below 1050°C. These constraints cannot prevent the accumulation of large spinel crystals in considerably cooler regions (~ 850°C) of the glass discharge riser during melter idling and significantly limit the waste loading, which is reflected in a high volume of waste glass, and would result in high capital, production, and disposal costs. A developed empirical model predicts crystal accumulation in the riser of the melter as a function of concentration of spinel-forming components in glass, and thereby provides guidance in formulating crystal-tolerant glasses that would allow high waste loadings by keeping the spinel crystals small and therefore suspended in the glass.

  2. Explicit formulation of titration models for isothermal titration calorimetry.

    PubMed

    Poon, Gregory M K

    2010-05-15

    Isothermal titration calorimetry (ITC) produces a differential heat signal with respect to the total titrant concentration. This feature gives ITC excellent sensitivity for studying the thermodynamics of complex biomolecular interactions in solution. Currently, numerical methods for data fitting are based primarily on indirect approaches rooted in the usual practice of formulating biochemical models in terms of integrated variables. Here, a direct approach is presented wherein ITC models are formulated and solved as numerical initial value problems for data fitting and simulation purposes. To do so, the ITC signal is cast explicitly as a first-order ordinary differential equation (ODE) with total titrant concentration as independent variable and the concentration of a bound or free ligand species as dependent variable. This approach was applied to four ligand-receptor binding and homotropic dissociation models. Qualitative analysis of the explicit ODEs offers insights into the behavior of the models that would be inaccessible to indirect methods of analysis. Numerical ODEs are also highly compatible with regression analysis. Since solutions to numerical initial value problems are straightforward to implement on common computing platforms in the biochemical laboratory, this method is expected to facilitate the development of ITC models tailored to any experimental system of interest. PMID:20100451

  3. Retrostructural model to predict biomass formulations for barrier performance.

    PubMed

    Zhu Ryberg, Y Z; Edlund, U; Albertsson, A-C

    2012-08-13

    Barrier performance and retrostructural modeling of the macromolecular components demonstrate new design principles for film formulations based on renewable wood hydrolysates. Hardwood hydrolysates, which contain a fair share of lignin coexisting with poly- and oligosaccharides, offer excellent oxygen-barrier performance. A Hansen solubility parameter (HSP) model has been developed to convert the complex hydrolysate structural compositions into relevant matrix oxygen-permeability data allowing a systematic prediction of how the biomass should be formulated to generate an efficient barrier. HSP modeling suggests that the molecular packing ability plays a key role in the barrier performance. The actual size and distribution of free volume holes in the matrices were quantified in the subnanometer scale with Positron annihilation lifetime spectroscopy (PALS) verifying the affinity-driven assembly of macromolecular segments in a densely packed morphology and regulating the diffusion of small permeants through the matrix. The model is general and can be adapted to determine the macromolecular affinities of any hydrolysate biomass based on chemical composition. PMID:22804452

  4. Modeling downstream fining in sand-bed rivers. I: Formulation

    USGS Publications Warehouse

    Wright, S.; Parker, G.

    2005-01-01

    In this paper a numerical modeling formulation is presented for simulation of the development of the longitudinal profile and bed sediment distribution in sand-bed rivers. The objective of the model application, which is presented in the companion paper (Wright and Parker, 2005), is to study the development of two characteristics of large, low-slope, sand-bed rivers: (1) a downstream decrease in bed slope (i.e. concave upward longitudinal profile) and (2) a downstream decrease in characteristic bed sediment diameter (e.g. the median bed surface size D50). Three mechanisms that lead to an upward concave profile and downstream fining are included in the modeling formulation: (1) a delta prograding into standing water at the downstream boundary, (2) sea-level rise, and (3) tectonic subsidence. In the companion paper (Wright and Parker, 2005) the model is applied to simulate the development of the longitudinal profile and downstream fining in sand-bed rivers flowing into the ocean during the past 5000 years of relatively slow sea-level rise. ?? 2005 International Association of Hydraulic Engineering and Research.

  5. On matrix model formulations of noncommutative Yang-Mills theories

    SciTech Connect

    Azeyanagi, Tatsuo; Hirata, Tomoyoshi; Hanada, Masanori

    2008-11-15

    We study the stability of noncommutative spaces in matrix models and discuss the continuum limit which leads to the noncommutative Yang-Mills theories. It turns out that most noncommutative spaces in bosonic models are unstable. This indicates perturbative instability of fuzzy R{sup D} pointed out by Van Raamsdonk and Armoni et al. persists to nonperturbative level in these cases. In this sense, these bosonic noncommutative Yang-Mills theories are not well-defined, or at least their matrix model formulations studied in this paper do not work. We also show that noncommutative backgrounds are stable in a supersymmetric matrix model deformed by a cubic Myers term, though the deformation itself breaks supersymmetry.

  6. A modeling approach to thermoplastic pultrusion. I - Formulation of models

    NASA Astrophysics Data System (ADS)

    Astrom, B. T.; Pipes, R. B.

    1993-06-01

    Models to predict temperature and pressure distributions within a thermoplastic composed as it travels through a pultrusion line and a model to predict the pulling resistance of a die are presented and discussed. A set of mathematical models of the thermoplastic pultrusion process comprising temperature, pressure, and pulling force models are discussed and extensively verified with experimental data.

  7. A MULTILAYER BIOCHEMICAL DRY DEPOSITION MODEL 1. MODEL FORMULATION

    EPA Science Inventory

    A multilayer biochemical dry deposition model has been developed based on the NOAA Multilayer Model (MLM) to study gaseous exchanges between the soil, plants, and the atmosphere. Most of the parameterizations and submodels have been updated or replaced. The numerical integration ...

  8. Affine group formulation of the Standard Model coupled to gravity

    SciTech Connect

    Chou, Ching-Yi; Ita, Eyo; Soo, Chopin

    2014-04-15

    In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of the Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.

  9. Differential geometry based solvation model I: Eulerian formulation.

    PubMed

    Chen, Zhan; Baker, Nathan A; Wei, G W

    2010-11-01

    This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to

  10. Radiolysis Model Formulation for Integration with the Mixed Potential Model

    SciTech Connect

    Buck, Edgar C.; Wittman, Richard S.

    2014-07-10

    The U.S. Department of Energy Office of Nuclear Energy (DOE-NE), Office of Fuel Cycle Technology has established the Used Fuel Disposition Campaign (UFDC) to conduct the research and development activities related to storage, transportation, and disposal of used nuclear fuel (UNF) and high-level radioactive waste. Within the UFDC, the components for a general system model of the degradation and subsequent transport of UNF is being developed to analyze the performance of disposal options [Sassani et al., 2012]. Two model components of the near-field part of the problem are the ANL Mixed Potential Model and the PNNL Radiolysis Model. This report is in response to the desire to integrate the two models as outlined in [Buck, E.C, J.L. Jerden, W.L. Ebert, R.S. Wittman, (2013) “Coupling the Mixed Potential and Radiolysis Models for Used Fuel Degradation,” FCRD-UFD-2013-000290, M3FT-PN0806058

  11. (De)compaction of porous viscoelastoplastic media: Model formulation

    NASA Astrophysics Data System (ADS)

    Yarushina, Viktoriya M.; Podladchikov, Yuri Y.

    2015-06-01

    A nonlinear viscoelastoplastic theory is developed for porous rate-dependent materials filled with a fluid in the presence of gravity. The theory is based on a rigorous thermodynamic formalism suitable for path-dependent and irreversible processes. Incremental evolution equations for porosity, Darcy's flux, and volumetric deformation of the matrix represent the simplest generalization of Biot's equations. Expressions for pore compressibility and effective bulk viscosity are given for idealized cylindrical and spherical pore geometries in an elastic-viscoplastic material with low pore concentration. We show that plastic yielding around pores leads to decompaction weakening and an exponential creep law. Viscous and plastic end-members of our model are consistent with experimentally verified models. In the poroelastic limit, our constitutive equations reproduce the exact Gassmann's relations, Biot's theory, and Terzaghi's effective stress law. The nature of the discrepancy between Biot's model and the True Porous Media theory is clarified. Our model provides a unified and consistent formulation for the elastic, viscous, and plastic cases that have previously been described by separate "end-member" models.

  12. A Bayesian state-space formulation of dynamic occupancy models

    USGS Publications Warehouse

    Royle, J. Andrew; Kery, M.

    2007-01-01

    Species occurrence and its dynamic components, extinction and colonization probabilities, are focal quantities in biogeography and metapopulation biology, and for species conservation assessments. It has been increasingly appreciated that these parameters must be estimated separately from detection probability to avoid the biases induced by nondetection error. Hence, there is now considerable theoretical and practical interest in dynamic occupancy models that contain explicit representations of metapopulation dynamics such as extinction, colonization, and turnover as well as growth rates. We describe a hierarchical parameterization of these models that is analogous to the state-space formulation of models in time series, where the model is represented by two components, one for the partially observable occupancy process and another for the observations conditional on that process. This parameterization naturally allows estimation of all parameters of the conventional approach to occupancy models, but in addition, yields great flexibility and extensibility, e.g., to modeling heterogeneity or latent structure in model parameters. We also highlight the important distinction between population and finite sample inference; the latter yields much more precise estimates for the particular sample at hand. Finite sample estimates can easily be obtained using the state-space representation of the model but are difficult to obtain under the conventional approach of likelihood-based estimation. We use R and Win BUGS to apply the model to two examples. In a standard analysis for the European Crossbill in a large Swiss monitoring program, we fit a model with year-specific parameters. Estimates of the dynamic parameters varied greatly among years, highlighting the irruptive population dynamics of that species. In the second example, we analyze route occupancy of Cerulean Warblers in the North American Breeding Bird Survey (BBS) using a model allowing for site

  13. A Bayesian state-space formulation of dynamic occupancy models.

    PubMed

    Royle, J Andrew; Kéry, Marc

    2007-07-01

    Species occurrence and its dynamic components, extinction and colonization probabilities, are focal quantities in biogeography and metapopulation biology, and for species conservation assessments. It has been increasingly appreciated that these parameters must be estimated separately from detection probability to avoid the biases induced by non-detection error. Hence, there is now considerable theoretical and practical interest in dynamic occupancy models that contain explicit representations of metapopulation dynamics such as extinction, colonization, and turnover as well as growth rates. We describe a hierarchical parameterization of these models that is analogous to the state-space formulation of models in time series, where the model is represented by two components, one for the partially observable occupancy process and another for the observations conditional on that process. This parameterization naturally allows estimation of all parameters of the conventional approach to occupancy models, but in addition, yields great flexibility and extensibility, e.g., to modeling heterogeneity or latent structure in model parameters. We also highlight the important distinction between population and finite sample inference; the latter yields much more precise estimates for the particular sample at hand. Finite sample estimates can easily be obtained using the state-space representation of the model but are difficult to obtain under the conventional approach of likelihood-based estimation. We use R and WinBUGS to apply the model to two examples. In a standard analysis for the European Crossbill in a large Swiss monitoring program, we fit a model with year-specific parameters. Estimates of the dynamic parameters varied greatly among years, highlighting the irruptive population dynamics of that species. In the second example, we analyze route occupancy of Cerulean Warblers in the North American Breeding Bird Survey (BBS) using a model allowing for site

  14. Differential geometry based solvation model. III. Quantum formulation

    PubMed Central

    Chen, Zhan; Wei, Guo-Wei

    2011-01-01

    to many other classic and quantum models. By using experimental data, we show that the present quantum formulation of our differential geometry based multiscale solvation model improves the prediction of our earlier models, and outperforms some explicit solvation model. PMID:22112067

  15. The integrated Earth System Model Version 1: formulation and functionality

    SciTech Connect

    Collins, William D.; Craig, Anthony P.; Truesdale, John E.; Di Vittorio, Alan; Jones, Andrew D.; Bond-Lamberty, Benjamin; Calvin, Katherine V.; Edmonds, James A.; Kim, Son H.; Thomson, Allison M.; Patel, Pralit L.; Zhou, Yuyu; Mao, Jiafu; Shi, Xiaoying; Thornton, Peter E.; Chini, Louise M.; Hurtt, George C.

    2015-07-23

    The integrated Earth System Model (iESM) has been developed as a new tool for pro- jecting the joint human/climate system. The iESM is based upon coupling an Integrated Assessment Model (IAM) and an Earth System Model (ESM) into a common modeling in- frastructure. IAMs are the primary tool for describing the human–Earth system, including the sources of global greenhouse gases (GHGs) and short-lived species, land use and land cover change, and other resource-related drivers of anthropogenic climate change. ESMs are the primary scientific tools for examining the physical, chemical, and biogeochemical impacts of human-induced changes to the climate system. The iESM project integrates the economic and human dimension modeling of an IAM and a fully coupled ESM within a sin- gle simulation system while maintaining the separability of each model if needed. Both IAM and ESM codes are developed and used by large communities and have been extensively applied in recent national and international climate assessments. By introducing heretofore- omitted feedbacks between natural and societal drivers, we can improve scientific under- standing of the human–Earth system dynamics. Potential applications include studies of the interactions and feedbacks leading to the timing, scale, and geographic distribution of emissions trajectories and other human influences, corresponding climate effects, and the subsequent impacts of a changing climate on human and natural systems. This paper de- scribes the formulation, requirements, implementation, testing, and resulting functionality of the first version of the iESM released to the global climate community.

  16. The integrated Earth system model version 1: formulation and functionality

    DOE PAGESBeta

    Collins, W. D.; Craig, A. P.; Truesdale, J. E.; Di Vittorio, A. V.; Jones, A. D.; Bond-Lamberty, B.; Calvin, K. V.; Edmonds, J. A.; Kim, S. H.; Thomson, A. M.; et al

    2015-07-23

    The integrated Earth system model (iESM) has been developed as a new tool for projecting the joint human/climate system. The iESM is based upon coupling an integrated assessment model (IAM) and an Earth system model (ESM) into a common modeling infrastructure. IAMs are the primary tool for describing the human–Earth system, including the sources of global greenhouse gases (GHGs) and short-lived species (SLS), land use and land cover change (LULCC), and other resource-related drivers of anthropogenic climate change. ESMs are the primary scientific tools for examining the physical, chemical, and biogeochemical impacts of human-induced changes to the climate system. Themore » iESM project integrates the economic and human-dimension modeling of an IAM and a fully coupled ESM within a single simulation system while maintaining the separability of each model if needed. Both IAM and ESM codes are developed and used by large communities and have been extensively applied in recent national and international climate assessments. By introducing heretofore-omitted feedbacks between natural and societal drivers, we can improve scientific understanding of the human–Earth system dynamics. Potential applications include studies of the interactions and feedbacks leading to the timing, scale, and geographic distribution of emissions trajectories and other human influences, corresponding climate effects, and the subsequent impacts of a changing climate on human and natural systems. This paper describes the formulation, requirements, implementation, testing, and resulting functionality of the first version of the iESM released to the global climate community.« less

  17. The integrated Earth system model version 1: formulation and functionality

    NASA Astrophysics Data System (ADS)

    Collins, W. D.; Craig, A. P.; Truesdale, J. E.; Di Vittorio, A. V.; Jones, A. D.; Bond-Lamberty, B.; Calvin, K. V.; Edmonds, J. A.; Kim, S. H.; Thomson, A. M.; Patel, P.; Zhou, Y.; Mao, J.; Shi, X.; Thornton, P. E.; Chini, L. P.; Hurtt, G. C.

    2015-07-01

    The integrated Earth system model (iESM) has been developed as a new tool for projecting the joint human/climate system. The iESM is based upon coupling an integrated assessment model (IAM) and an Earth system model (ESM) into a common modeling infrastructure. IAMs are the primary tool for describing the human-Earth system, including the sources of global greenhouse gases (GHGs) and short-lived species (SLS), land use and land cover change (LULCC), and other resource-related drivers of anthropogenic climate change. ESMs are the primary scientific tools for examining the physical, chemical, and biogeochemical impacts of human-induced changes to the climate system. The iESM project integrates the economic and human-dimension modeling of an IAM and a fully coupled ESM within a single simulation system while maintaining the separability of each model if needed. Both IAM and ESM codes are developed and used by large communities and have been extensively applied in recent national and international climate assessments. By introducing heretofore-omitted feedbacks between natural and societal drivers, we can improve scientific understanding of the human-Earth system dynamics. Potential applications include studies of the interactions and feedbacks leading to the timing, scale, and geographic distribution of emissions trajectories and other human influences, corresponding climate effects, and the subsequent impacts of a changing climate on human and natural systems. This paper describes the formulation, requirements, implementation, testing, and resulting functionality of the first version of the iESM released to the global climate community.

  18. A Quasi-Equilibrium Tropical Circulation Model--Formulation*.

    NASA Astrophysics Data System (ADS)

    Neelin, J. David; Zeng, Ning

    2000-06-01

    A class of model for simulation and theory of the tropical atmospheric component of climate variations is introduced. These models are referred to as quasi-equilibrium tropical circulation models, or QTCMs, because they make use of approximations associated with quasi-equilibrium (QE) convective parameterizations. Quasi-equilibrium convective closures tend to constrain the vertical temperature profile in convecting regions. This can be used to generate analytical solutions for the large-scale flow under certain approximations. A tropical atmospheric model of intermediate complexity is constructed by using the analytical solutions as the first basis function in a Galerkin representation of vertical structure. This retains much of the simplicity of the analytical solutions, while retaining full nonlinearity, vertical momentum transport, departures from QE, and a transition between convective and nonconvective zones based on convective available potential energy. The atmospheric model is coupled to a one-layer land surface model with interactive soil moisture and simulates its own tropical climatology. In the QTCM version presented here, the vertical structure of temperature variations is truncated to a single profile associated with deep convection. Though designed to be accurate in and near regions dominated by deep convection, the model simulates the tropical and subtropical climatology reasonably well, and even has a qualitative representation of midlatitude storm tracks.The model is computationally economical, since part of the solution has been carried out analytically, but the main advantage is relative simplicity of analysis under certain conditions. The formulation suggests a slightly different way of looking at the tropical atmosphere than has been traditional in tropical meteorology. While convective scales are unstable, the large-scale motions evolve with a positive effective stratification that takes into account the partial cancellation of adiabatic

  19. Quantitative structure property relationship modeling of excipient properties for prediction of formulation characteristics.

    PubMed

    Gaikwad, Vinod L; Bhatia, Neela M; Desai, Sujit A; Bhatia, Manish S

    2016-10-20

    Quantitative structure property relationship (QSPR) is used to relate the excipient descriptors with the formulation properties. A QSPR model is developed by regression analysis of selected descriptors contributing towards the targeted formulation properties. Developed QSPR model is validated by the true external method where it showed good accuracy and precision in predicting the formulation composition as experimental t90% (61.35min) is observed very close to predicted t90% (67.37min). Hence, QSPR approach saves resources by predicting drug release from an unformulated formulation; avoiding repetitive trials in the development of a new formulation and/or optimization of existing one. PMID:27474604

  20. Using Time-Varying Sensitivity Analysis to Understand the Effects of Model Formulation on Model Behavior

    NASA Astrophysics Data System (ADS)

    Herman, J. D.; Reed, P. M.; Wagener, T.

    2012-12-01

    Lumped rainfall-runoff models are widely used for flow prediction, but a long-recognized need exists for diagnostic tools to determine whether the process-level behavior of a model aligns with the expectations inherent in its formulation. To this end, we develop a comprehensive exploration of dominant processes in the Hymod, HBV, and Sacramento Soil Moisture Accounting (SAC-SMA) model structures. Model controls are isolated using time-varying Sobol sensitivity analysis for twelve MOPEX watersheds in the eastern United States over a ten-year period. Sensitivity indices are visualized along gradients of observed precipitation and flow characteristics to identify key behavioral differences between the three models and to connect these back to the models' underlying assumptions. Results indicate that dominant processes strongly depend on time-varying hydroclimatic conditions. Parameters associated with surface processes generally dominate under dry conditions, while parameters associated with routing processes dominate under high flow conditions. The results highlight significant inter-model differences in dominant processes, even in models sharing the same process formulation (e.g., the soil moisture formulation in the Hymod and HBV models). The dominant processes identified are often counterintuitive; even these simple models represent complex, nonlinear systems, and the links between formulation and behavior are very difficult to discern a priori as complexity increases. Scrutinizing the links between model formulation and behavior becomes an important diagnostic approach, particularly in applications such as predictions under change where it is critical to identify how a model's dominant processes shift under hydrologic extremes. Sensitive parameters in the (a) Hymod, (b) SAC-SMA, and (c) HBV watershed models as conditions change from dry to wet. This is a qualitative summary of the time-varying sensitivity indices from twelve watersheds across a range of

  1. Bayesian Estimation of Graded Response Multilevel Models Using Gibbs Sampling: Formulation and Illustration

    ERIC Educational Resources Information Center

    Natesan, Prathiba; Limbers, Christine; Varni, James W.

    2010-01-01

    The present study presents the formulation of graded response models in the multilevel framework (as nonlinear mixed models) and demonstrates their use in estimating item parameters and investigating the group-level effects for specific covariates using Bayesian estimation. The graded response multilevel model (GRMM) combines the formulation of…

  2. Differential geometry based solvation model II: Lagrangian formulation.

    PubMed

    Chen, Zhan; Baker, Nathan A; Wei, G W

    2011-12-01

    Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of

  3. Differential geometry based solvation model II: Lagrangian formulation

    PubMed Central

    Chen, Zhan; Baker, Nathan A.; Wei, G. W.

    2010-01-01

    Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation model. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory (SPT) of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The minimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and Poisson-Boltzmann equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for

  4. Modeling individual effects in the Cormack-Jolly-Seber Model: A state-space formulation

    USGS Publications Warehouse

    Royle, J. Andrew

    2008-01-01

    In population and evolutionary biology, there exists considerable interest in individual heterogeneity in parameters of demographic models for open populations. However, flexible and practical solutions to the development of such models have proven to be elusive. In this article, I provide a state-space formulation of open population capture-recapture models with individual effects. The state-space formulation provides a generic and flexible framework for modeling and inference in models with individual effects, and it yields a practical means of estimation in these complex problems via contemporary methods of Markov chain Monte Carlo. A straightforward implementation can be achieved in the software package WinBUGS. I provide an analysis of a simple model with constant parameter detection and survival probability parameters. A second example is based on data from a 7-year study of European dippers, in which a model with year and individual effects is fitted.

  5. Time-varying sensitivity analysis clarifies the effects of watershed model formulation on model behavior

    NASA Astrophysics Data System (ADS)

    Herman, J. D.; Reed, P. M.; Wagener, T.

    2013-03-01

    Lumped rainfall-runoff models are widely used for flow prediction, but a long-recognized need exists for diagnostic tools to determine whether the process-level behavior of a model aligns with the expectations inherent in its formulation. To this end, we develop a comprehensive exploration of dominant parameters in the Hymod, HBV, and Sacramento Soil Moisture Accounting (SAC-SMA) model structures. Model controls are isolated using time-varying Sobol' sensitivity analysis for twelve MOPEX watersheds in the eastern United States over a 10 year period. Sensitivity indices are visualized along gradients of observed precipitation and streamflow to identify key behavioral differences between the three models and to connect these back to the models' underlying assumptions. Results indicate that the models' dominant parameters strongly depend on time-varying hydroclimatic conditions. Parameters associated with surface processes such as evapotranspiration and runoff generally dominate under dry conditions, when high evaporative fluxes are required for accurate simulation. Parameters associated with routing processes typically dominate under high-flow conditions, when performance depends on the timing of flow events. The results highlight significant inter-model differences in performance controls, even in cases where the models share similar process formulations. The dominant parameters identified can be counterintuitive; even these simple models represent complex, nonlinear systems, and the links between formulation and behavior are difficult to discern a priori as complexity increases. Scrutinizing the links between model formulation and behavior becomes an important diagnostic approach, particularly in applications such as predictions under change where dominant model controls will shift under hydrologic extremes.

  6. Higher Order Modeling In the BEM/FEM Hybrid Formulation

    NASA Technical Reports Server (NTRS)

    Fink, Patrick W.; Wilton, Don R.

    2000-01-01

    Hybrid formulations using low order curl-conforming bases to represent the total electric field within a finite element region and low order divergence-conforming bases to represent equivalent electric and magnetic currents on the boundary are well known. However, higher-order divergence and curl-conforming bases have been shown to provide significant benefits in convergence rates and accuracy when employed in strictly integral equation and strictly finite element formulations. In this paper, a hybrid electric field formulation employing higher order bases is presented. The paper addresses benefits and issues associated with using higher order divergence-and curl-conforming bases in the hybrid finite element/boundary element electric field formulation. The method of singularity subtraction may be used to compute the self terms of the boundary integral when the bases are of low order. But this method becomes laborious and requires great care when the divergence conforming bases are of higher order. In order to handle these singularities simply and accurately, a generalized Gaussian quadrature method is employed in which the expansion functions account for the singularity. In preliminary tests of the higher order hybrid formulation, the equivalent electric current induced by scattering of a plane wave from a square dielectric cylinder is examined. Accurate results are obtained using only a two-triangle mesh when the current basis is of order 4 or 5. Additional results are presented comparing the error obtained using higher order bases to that obtained using lower order bases when the number of unknowns is approximately equal. Also, convergence rates obtained with higher order bases are compared to those obtained with lower order bases for selected sample problems.

  7. Orally delivered microencapsulated probiotic formulation favorably impacts polyp formation in APC (Min/+) model of intestinal carcinogenesis.

    PubMed

    Urbanska, Aleksandra Malgorzata; Bhathena, Jasmine; Cherif, Sofiane; Prakash, Satya

    2016-01-01

    The development of intestinal polyps in an orthotopic colorectal mouse model, receiving a probiotic yogurt formulation containing microencapsulated live Lactobacillus acidophilus cells was investigated. The expression of various immunohistochemical markers namely CD8, Mac-1, Ki-67, and cleaved caspase-3, was evaluated. Results suggest that the probiotic formulation decreases overall intestinal inflammation. Mice receiving the probiotic formulation were found to develop almost two-fold fewer tumors in the small intestines. In the large intestine, however, there was no significant difference observed among polyp numbers. The formulation appears to have potential application in the prevention of various GI pathological conditions. PMID:25060720

  8. An artificial intelligence approach to the formulation and maintenance of models

    SciTech Connect

    Raghunathan, S.

    1990-01-01

    The complexity and the fuzzy nature of modeling have resulted in an increased need for providing support to modelers in the modeling process. This study is aimed at developing a computer-based system that supports naive users in the formulation and maintenance of optimization models, specifically: linear programming, quadratic programming, and integer programming models, in a production planning and distribution domain. A conceptual model of the formulation process was developed through concurrent verbal protocol analysis of several experienced modelers solving a variety of textbook and case problems. This conceptual model formed the basis of the modeling support system. The system was implemented in common lisp and Flavors, an object oriented language, and runs on a VAX 8600 system. Several users employed the system in a laboratory setting to formulate models for two problems. an analysis of the resultant models indicates that the users are able to formulate correct models with the help of the system even though they are unable to formulate these models on their own.

  9. Modified Eulerian-Lagrangian formulation for hydrodynamic modeling

    NASA Astrophysics Data System (ADS)

    Sorek, Shaul; Borisov, Vyacheslav

    2012-04-01

    We present the modified Eulerian-Lagrangian (MEL) formulation, based on non-divergent forms of partial differential balance equations, for simulating transport of extensive quantities in a porous medium. Hydrodynamic derivatives are written in terms of modified velocities for particles propagating phase and component quantities along their respective paths. The particles physically interpreted velocities also address the heterogeneity of the matrix and fluid properties. The MEL formulation is also implemented to parabolic Partial Differential Equations (PDE's) as these are shown to be interchangeable with equivalent PDE's having hyperbolic - parabolic characteristics, without violating the same physical concepts. We prove that the MEL schemes provide a convergent and monotone approximation also to PDE's with discontinuous coefficients. An extension to the Peclet number is presented that also accounts for advective dominant PDE's with no reference to the fluid velocity or even when this velocity is not introduced. In Sorek et al. [27], a mathematical analysis for a linear system of coupled PDE's and an example of nonlinear PDE's, proved that the finite difference MEL, unlike an Eulerian scheme, guaranties the absence of spurious oscillations. Currently, we present notions of monotone interpolation associated with the MEL particle tracking procedure and prove the convergence of the MEL schemes to the original balance equation also for discontinuous coefficients on the basis of difference schemes approximating PDE's. We provide numerical examples, also with highly random fields of permeabilities and/or dispersivities, suggesting that the MEL scheme produces resolutions that are more consistent with the physical phenomenon in comparison to the Eulerian and the Eulerian-Lagrangian (EL) schemes.

  10. AERMOD: A DISPERSION MODEL FOR INDUSTRIAL SOURCE APPLICATIONS PART I: GENERAL MODEL FORMULATION AND BOUNDARY LAYER CHARACTERIZATION

    EPA Science Inventory

    The formulations of the AMS/EPA Regulatory Model Improvement Committee's applied air dispersion model (AERMOD) as related to the characterization of the planetary boundary layer are described. This is the first in a series of three articles. Part II describes the formulation of...

  11. Mathematical modeling of electrically heated monolith converters: Model formulation, numerical methods, and experimental verification

    SciTech Connect

    Oh, S.H.; Bissett, E.J.; Battiston, P.A. )

    1993-08-01

    It has been widely recognized that a large fraction of CO and HC emissions occurs during the cold-start portion of the Federal Test Procedure (FTP) driving schedule. The previously-developed transient monolith model has been extended to describe the thermal response and conversion performance of an electrically heated monolith converter during warmup. This paper documents the necessary modifications in the model formulation and in the numerical solution methods to accommodate the more severe operating conditions encountered in heated converters. The validity of the heated converter model was tested by comparing model predictions with vehicle emission test data. Model predictions of converter-bed temperatures and converter-out mass emissions agree well with those measured during the cold-start portion of the vehicle emission tests, thus demonstrating the validity of the heated converter model developed here.

  12. Spectrally formulated modeling of a cable-harnessed structure

    NASA Astrophysics Data System (ADS)

    Choi, Jiduck; Inman, Daniel J.

    2014-07-01

    To obtain predictive modeling of the spacecraft, we investigate the effects of adding cables to a simple structure with the goal of developing an understanding of the effects of cables interacting with a structure. In this paper, we present modeling of a cable-harnessed structure by means of the Spectral Element Method (SEM). A double beam model is used to emulate a cable-harnessed structure. SEM modeling can define the location and the number of connections between the two beams in a convenient fashion. The presented modeling is applied and compared with the conventional FEM. The modeling approach was compared and validated with experimental measurements. The validated modeling was implemented to investigate the effect of the number of connections and of the spring stiffness of interconnections. The results show that the proposed modeling can be used as an accurate and efficient solution methodology for a cable-harnessed structure.

  13. Modeling of polymer networks for application to solid propellant formulating

    NASA Technical Reports Server (NTRS)

    Marsh, H. E.

    1979-01-01

    Methods for predicting the network structural characteristics formed by the curing of pourable elastomers were presented; as well as the logic which was applied in the development of mathematical models. A universal approach for modeling was developed and verified by comparison with other methods in application to a complex system. Several applications of network models to practical problems are described.

  14. Unified matrix-exponential FDTD formulations for modeling electrically and magnetically dispersive materials

    NASA Astrophysics Data System (ADS)

    Ramadan, Omar

    2012-05-01

    Unified matrix-exponential finite difference time domain (ME-FDTD) formulations are presented for modeling linear multi-term electrically and magnetically dispersive materials. In the proposed formulations, Maxwell's curl equations and the related dispersive constitutive relations are cast into a set of first-order differential matrix system and the field's update equations can be extracted directly from the matrix-exponential approximation. The formulations have the advantage of simplicity as it allows modeling different linear dispersive materials in a systematic manner and also can be easily incorporated with the perfectly matched layer (PML) absorbing boundary conditions (ABCs) to model open region problems. Apart from its simplicity, it has been shown that the proposed formulations necessitate less storage requirements as compared with the well-know auxiliary differential equation FDTD (ADE-FDTD) scheme while maintaining the same accuracy performance.

  15. Antileishmanial activity of a formulation of 2-n-propylquinoline by oral route in mice model.

    PubMed

    Campos Vieira, N; Vacus, J; Fournet, A; Baudouin, R; Bories, C; Séon-Méniel, B; Figadère, B; Loiseau, P M

    2011-11-01

    2-n-propylquinoline is presently a drug-candidate for the treatment of visceral leishmaniosis in pre-clinical development. As this compound is in an oily state, it needs to be formulated and the objectives of this study are: to prepare a formulation; to demonstrate that the new salted formulation did not alter the activity of the active ingredient; and finally, that this activity was quite good compared to the reference oral drug, miltefosine. Therefore, a 2-n-propylquinoline formulation, as camphorsulfonic salt, was prepared and characterised. On the Leishmania donovani / Balb/c mice model, a treatment by oral route at 60 mmoles/kg/day for ten consecutive days with this formulation was compared to 2-n-propylquinoline alone and to miltefosine, the oral reference drug. The salt formulation did not alter the activity of the 2-n-propylquinoline. The formulation reduced the parasite burden of 76% compared to 89% for miltefosine (not significant). The characteristics of this formulation results in a suitable drugability of 2-n-propylquinoline for further studies. PMID:22091464

  16. A Corrected Formulation of the Multilayer Model (MLM) for Inferring Gaseous Dry Deposition to Vegetated Surfaces

    NASA Technical Reports Server (NTRS)

    Saylor, Rick D.; Wolfe, Glenn M.; Meyers, Tilden P.; Hicks, Bruce B.

    2014-01-01

    The Multilayer Model (MLM) has been used for many years to infer dry deposition fluxes from measured trace species concentrations and standard meteorological measurements for national networks in the U.S., including the U.S. Environmental Protection Agency's Clean Air Status and Trends Network (CASTNet). MLM utilizes a resistance analogy to calculate deposition velocities appropriate for whole vegetative canopies, while employing a multilayer integration to account for vertically varying meteorology, canopy morphology and radiative transfer within the canopy. However, the MLM formulation, as it was originally presented and as it has been subsequently employed, contains a non-physical representation related to the leaf-level quasi-laminar boundary layer resistance that affects the calculation of the total canopy resistance. In this note, the non-physical representation of the canopy resistance as originally formulated in MLM is discussed and a revised, physically consistent, formulation is suggested as a replacement. The revised canopy resistance formulation reduces estimates of HNO3 deposition velocities by as much as 38% during mid-day as compared to values generated by the original formulation. Inferred deposition velocities for SO2 and O3 are not significantly altered by the change in formulation (less than 3%). Inferred deposition loadings of oxidized and total nitrogen from CASTNet data may be reduced by 10-20% and 5-10%, respectively, for the Eastern U. S. when employing the revised formulation of MLM as compared to the original formulation.

  17. Practical Formulations of the Latent Growth Item Response Model

    ERIC Educational Resources Information Center

    McGuire, Leah Walker

    2010-01-01

    Growth modeling using longitudinal data seems to be a promising direction for improving the methodology associated with the accountability movement. Longitudinal modeling requires that the measurements of ability are comparable over time and on the same scale. One way to create the vertical scale is through concurrent estimation with…

  18. Isotope-based Fluvial Organic Carbon (ISOFLOC) Model: Model formulation, sensitivity, and evaluation

    NASA Astrophysics Data System (ADS)

    Ford, William I.; Fox, James F.

    2015-06-01

    Watershed-scale carbon budgets remain poorly understood, in part due to inadequate simulation tools to assess in-stream carbon fate and transport. A new numerical model termed ISOtope-based FLuvial Organic Carbon (ISOFLOC) is formulated to simulate the fluvial organic carbon budget in watersheds where hydrologic, sediment transport, and biogeochemical processes are coupled to control benthic and transported carbon composition and flux. One ISOFLOC innovation is the formulation of new stable carbon isotope model subroutines that include isotope fractionation processes in order to estimate carbon isotope source, fate, and transport. A second innovation is the coupling of transfers between carbon pools, including algal particulate organic carbon, fine particulate and dissolved organic carbon, and particulate and dissolved inorganic carbon, to simulate the carbon cycle in a comprehensive manner beyond that of existing watershed water quality models. ISOFLOC was tested and verified in a low-gradient, agriculturally impacted stream. Results of a global sensitivity analysis suggested the isotope response variable had unique sensitivity to the coupled interaction between fluvial shear resistance of algal biomass and the concentration of dissolved inorganic carbon. Model calibration and validation suggested good agreement at event, seasonal, and annual timescales. Multiobjective uncertainty analysis suggested inclusion of the carbon stable isotope routine reduced uncertainty by 80% for algal particulate organic carbon flux estimates.

  19. A two-field modified Lagrangian formulation for robust simulations of extrinsic cohesive zone models

    NASA Astrophysics Data System (ADS)

    Cazes, F.; Coret, M.; Combescure, A.

    2013-06-01

    This paper presents the robust implementation of a cohesive zone model based on extrinsic cohesive laws (i.e. laws involving an infinite initial stiffness). To this end, a two-field Lagrangian weak formulation in which cohesive tractions are chosen as the field variables along the crack's path is presented. Unfortunately, this formulation cannot model the infinite compliance of the broken elements accurately, and no simple criterion can be defined to determine the loading-unloading change of state at the integration points of the cohesive elements. Therefore, a modified Lagrangian formulation using a fictitious cohesive traction instead of the classical cohesive traction as the field variable is proposed. Thanks to this change of variable, the cohesive law becomes an increasing function of the equivalent displacement jump, which eliminates the problems mentioned previously. The ability of the proposed formulations to simulate fracture accurately and without field oscillations is investigated through three numerical test examples.

  20. Theory of electrophoretic separations. I - Formulation of a mathematical model

    NASA Technical Reports Server (NTRS)

    Saville, D. A.; Palusinski, O. A.

    1986-01-01

    A generally applicable model of electrophoretic processes is presented. The model describes the chemical reactions, treating the chemical processes as reactions at equilibrium and accounting for convection, conservation, diffusion, and electromigration of individual species as well as the relation between charge and potential. Conservation relations are described and simplified, taking advantage of the speed of the chemical reactions as compared to the transport processes to adapt the model to the electrophoretic processes involving weak electrolytes. As an application example, isotachophoresis in a one-dimensional column is considered in detail.

  1. Modelling formulations using gene expression programming--a comparative analysis with artificial neural networks.

    PubMed

    Colbourn, E A; Roskilly, S J; Rowe, R C; York, P

    2011-10-01

    This study has investigated the utility and potential advantages of gene expression programming (GEP)--a new development in evolutionary computing for modelling data and automatically generating equations that describe the cause-and-effect relationships in a system--to four types of pharmaceutical formulation and compared the models with those generated by neural networks, a technique now widely used in the formulation development. Both methods were capable of discovering subtle and non-linear relationships within the data, with no requirement from the user to specify the functional forms that should be used. Although the neural networks rapidly developed models with higher values for the ANOVA R(2) these were black box and provided little insight into the key relationships. However, GEP, although significantly slower at developing models, generated relatively simple equations describing the relationships that could be interpreted directly. The results indicate that GEP can be considered an effective and efficient modelling technique for formulation data. PMID:21903163

  2. Mathematical Formulation Requirements and Specifications for the Process Models

    SciTech Connect

    Steefel, C.; Moulton, D.; Pau, G.; Lipnikov, K.; Meza, J.; Lichtner, P.; Wolery, T.; Bacon, D.; Spycher, N.; Bell, J.; Moridis, G.; Yabusaki, S.; Sonnenthal, E.; Zyvoloski, G.; Andre, B.; Zheng, L.; Davis, J.

    2010-11-01

    The Advanced Simulation Capability for Environmental Management (ASCEM) is intended to be a state-of-the-art scientific tool and approach for understanding and predicting contaminant fate and transport in natural and engineered systems. The ASCEM program is aimed at addressing critical EM program needs to better understand and quantify flow and contaminant transport behavior in complex geological systems. It will also address the long-term performance of engineered components including cementitious materials in nuclear waste disposal facilities, in order to reduce uncertainties and risks associated with DOE EM's environmental cleanup and closure activities. Building upon national capabilities developed from decades of Research and Development in subsurface geosciences, computational and computer science, modeling and applied mathematics, and environmental remediation, the ASCEM initiative will develop an integrated, open-source, high-performance computer modeling system for multiphase, multicomponent, multiscale subsurface flow and contaminant transport. This integrated modeling system will incorporate capabilities for predicting releases from various waste forms, identifying exposure pathways and performing dose calculations, and conducting systematic uncertainty quantification. The ASCEM approach will be demonstrated on selected sites, and then applied to support the next generation of performance assessments of nuclear waste disposal and facility decommissioning across the EM complex. The Multi-Process High Performance Computing (HPC) Simulator is one of three thrust areas in ASCEM. The other two are the Platform and Integrated Toolsets (dubbed the Platform) and Site Applications. The primary objective of the HPC Simulator is to provide a flexible and extensible computational engine to simulate the coupled processes and flow scenarios described by the conceptual models developed using the ASCEM Platform. The graded and iterative approach to assessments naturally

  3. Contingency contractor optimization. Phase 3, model description and formulation.

    SciTech Connect

    Gearhart, Jared Lee; Adair, Kristin Lynn; Jones, Katherine A.; Bandlow, Alisa; Durfee, Justin D.; Jones, Dean A.; Martin, Nathaniel; Detry, Richard Joseph; Nanco, Alan Stewart; Nozick, Linda Karen

    2013-10-01

    The goal of Phase 3 the OSD ATL Contingency Contractor Optimization (CCO) project is to create an engineering prototype of a tool for the contingency contractor element of total force planning during the Support for Strategic Analysis (SSA). An optimization model was developed to determine the optimal mix of military, Department of Defense (DoD) civilians, and contractors that accomplishes a set of user defined mission requirements at the lowest possible cost while honoring resource limitations and manpower use rules. An additional feature allows the model to understand the variability of the Total Force Mix when there is uncertainty in mission requirements.

  4. Contingency contractor optimization. phase 3, model description and formulation.

    SciTech Connect

    Gearhart, Jared Lee; Adair, Kristin Lynn; Jones, Katherine A.; Bandlow, Alisa; Detry, Richard Joseph; Durfee, Justin D.; Jones, Dean A.; Martin, Nathaniel; Nanco, Alan Stewart; Nozick, Linda Karen

    2013-06-01

    The goal of Phase 3 the OSD ATL Contingency Contractor Optimization (CCO) project is to create an engineering prototype of a tool for the contingency contractor element of total force planning during the Support for Strategic Analysis (SSA). An optimization model was developed to determine the optimal mix of military, Department of Defense (DoD) civilians, and contractors that accomplishes a set of user defined mission requirements at the lowest possible cost while honoring resource limitations and manpower use rules. An additional feature allows the model to understand the variability of the Total Force Mix when there is uncertainty in mission requirements.

  5. A variational formulation for time-dependent climate models

    NASA Technical Reports Server (NTRS)

    Smith, G. L.

    1984-01-01

    A variational principle for time dependent diffusion problems is presented and is demonstrated by applying it to simple seasonal climate models. Two cases are treated. The first, a North-Coakley-type model with constant properties, is used as a tutorial example for the application of the technique. For the second case, heat capacity and thermal conductivity are considered to be latitude dependent in order to treat the effects of land/ocean distribution on the seasonal temperature distribution over the earth. The variational equations are derived and approximate analytical solutions are developed which delineate the influences of the physical asymmetries of the hemispheres in producing an asymmetric annual cycle.

  6. Evaluating and optimizing oral formulations of live bacterial vaccines using a gastro-small intestine model.

    PubMed

    de Barros, João M S; Costabile, Adele; Charalampopoulos, Dimitrios; Khutoryanskiy, Vitaliy V; Edwards, Alexander D

    2016-05-01

    Gastrointestinal (GI) models that mimic physiological conditions in vitro are important tools for developing and optimizing biopharmaceutical formulations. Oral administration of live attenuated bacterial vaccines (LBV) can safely and effectively promote mucosal immunity but new formulations are required that provide controlled release of optimal numbers of viable bacterial cells, which must survive gastrointestinal transit overcoming various antimicrobial barriers. Here, we use a gastro-small intestine gut model of human GI conditions to study the survival and release kinetics of two oral LBV formulations: the licensed typhoid fever vaccine Vivotif comprising enteric coated capsules; and an experimental formulation of the model vaccine Salmonella Typhimurium SL3261 dried directly onto cast enteric polymer films and laminated to form a polymer film laminate (PFL). Neither formulation released significant numbers of viable cells when tested in the complete gastro-small intestine model. The poor performance in delivering viable cells could be attributed to a combination of acid and bile toxicity plus incomplete release of cells for Vivotif capsules, and to bile toxicity alone for PFL. To achieve effective protection from intestinal bile in addition to effective acid resistance, bile adsorbent resins were incorporated into the PFL to produce a new formulation, termed BR-PFL. Efficient and complete release of 4.4×10(7) live cells per dose was achieved from BR-PFL at distal intestinal pH, with release kinetics controlled by the composition of the enteric polymer film, and no loss in viability observed in any stage of the GI model. Use of this in vitro GI model thereby allowed rational design of an oral LBV formulation to maximize viable cell release. PMID:26969261

  7. Formulation of Moist Dynamics and Physics for Future Climate Models

    SciTech Connect

    Celal S. Konor and Akio Arakwa

    2008-04-30

    In this project, one of our goals is to develop atmospheric models, in which innovative ideas on improving the quality of moisture predictions can be tested. Our other goal is to develop an explicit time integration scheme based on the multi-point differencing that does the same job as an implicit trapezoidal scheme but uses information only from limited number of grid points.

  8. Formulation and Testing of a Novel River Nitrification Model

    EPA Science Inventory

    The nitrification process in many riverwater quality models has been approximated by a simple first order dependency on the water column ammonia concentration, while the benthic contribution has routinely been neglected. In this study a mathematical framework was developed for se...

  9. Precision diet formulation to improve performance and profitability across various climates: Modeling the implications of increasing the formulation frequency of dairy cattle diets.

    PubMed

    White, Robin R; Capper, Judith L

    2014-03-01

    The objective of this study was to use a precision nutrition model to simulate the relationship between diet formulation frequency and dairy cattle performance across various climates. Agricultural Modeling and Training Systems (AMTS) CattlePro diet-balancing software (Cornell Research Foundation, Ithaca, NY) was used to compare 3 diet formulation frequencies (weekly, monthly, or seasonal) and 3 levels of climate variability (hot, cold, or variable). Predicted daily milk yield (MY), metabolizable energy (ME) balance, and dry matter intake (DMI) were recorded for each frequency-variability combination. Economic analysis was conducted to calculate the predicted revenue over feed and labor costs. Diet formulation frequency affected ME balance and MY but did not affect DMI. Climate variability affected ME balance and DMI but not MY. The interaction between climate variability and formulation frequency did not affect ME balance, MY, or DMI. Formulating diets more frequently increased MY, DMI, and ME balance. Economic analysis showed that formulating diets weekly rather than seasonally could improve returns over variable costs by $25,000 per year for a moderate-sized (300-cow) operation. To achieve this increase in returns, an entire feeding system margin of error of <1% was required. Formulating monthly, rather than seasonally, may be a more feasible alternative as this requires a margin of error of only 2.5% for the entire feeding system. Feeding systems with a low margin of error must be developed to better take advantage of the benefits of precision nutrition. PMID:24393175

  10. Industrial processing of complex fluids: Formulation and modeling

    SciTech Connect

    Scovel, J.C.; Bleasdale, S.; Forest, G.M.; Bechtel, S.

    1997-08-01

    The production of many important commercial materials involves the evolution of a complex fluid through a cooling phase into a hardened product. Textile fibers, high-strength fibers(KEVLAR, VECTRAN), plastics, chopped-fiber compounds, and fiber optical cable are such materials. Industry desires to replace experiments with on-line, real time models of these processes. Solutions to the problems are not just a matter of technology transfer, but require a fundamental description and simulation of the processes. Goals of the project are to develop models that can be used to optimize macroscopic properties of the solid product, to identify sources of undesirable defects, and to seek boundary-temperature and flow-and-material controls to optimize desired properties.

  11. Sublethal toxicant effects with dynamic energy budget theory: model formulation.

    PubMed

    Muller, Erik B; Nisbet, Roger M; Berkley, Heather A

    2010-01-01

    We develop and test a general modeling framework to describe the sublethal effects of pollutants by adding toxicity modules to an established dynamic energy budget (DEB) model. The DEB model describes the rates of energy acquisition and expenditure by individual organisms; the toxicity modules describe how toxicants affect these rates by changing the value of one or more DEB parameters, notably the parameters quantifying the rates of feeding and maintenance. We investigate four toxicity modules that assume: (1) effects on feeding only; (2) effects on maintenance only; (3) effects on feeding and maintenance with similar values for the toxicity parameters; and (4) effects on feeding and maintenance with different values for the toxicity parameters. We test the toxicity modules by fitting each to published data on feeding, respiration, growth and reproduction. Among the pollutants tested are metals (mercury and copper) and various organic compounds (chlorophenols, toluene, polycyclic aromatic hydrocarbons, tetradifon and pyridine); organisms include mussels, oysters, earthworms, water fleas and zebrafish. In most cases, the data sets could be adequately described with any of the toxicity modules, and no single module gave superior fits to all data sets. We therefore propose that for many applications, it is reasonable to use the most general and parameter sparse module, i.e. module 3 that assumes similar effects on feeding and maintenance, as a default. For one example (water fleas), we use parameter estimates to calculate the impact of food availability and toxicant levels on the long term population growth rate. PMID:19633955

  12. Effects of Model Formulation on Estimates of Health in Individual Right Whales (Eubalaena glacialis).

    PubMed

    Schick, Robert S; Kraus, Scott D; Rolland, Rosalind M; Knowlton, Amy R; Hamilton, Philip K; Pettis, Heather M; Thomas, Len; Harwood, John; Clark, James S

    2016-01-01

    Right whales are vulnerable to many sources of anthropogenic disturbance including ship strikes, entanglement with fishing gear, and anthropogenic noise. The effect of these factors on individual health is unclear. A statistical model using photographic evidence of health was recently built to infer the true or hidden health of individual right whales. However, two important prior assumptions about the role of missing data and unexplained variance on the estimates were not previously assessed. Here we tested these factors by varying prior assumptions and model formulation. We found sensitivity to each assumption and used the output to make guidelines on future model formulation. PMID:26611058

  13. Modeling surface tension using a ghost fluid technique within a volume of fluid formulation

    SciTech Connect

    Francois, M. M.; Kothe, D. B.; Cummins, S. J.

    2004-01-01

    Ghost fluid methods (GFM) are a viable approach for imposing sharp boundary conditions on interfaces that are arbitrarily embedded within the computational mesh. All GFM to date are formulated with an interface distance function that resides within a level-set (LS) framework. Recently we proposed a technique for reconstructing distance functions from volume fractions. This technique enables the exploitation of GFM within a volume of fluid formulation for modeling an interfacial phenomenon like surface tension. Combining GFM with a volume of fluid (VOF) formulation is attractive because of the VOF method's superior mass conservation and because of the ability of GFM to maintain sharp jump conditions. The continuum surface tension force (CSF) method, however, has the propensity to produce smooth jump. In the following, the combined VOF-GFM and more classical VOF-CSF formulations are compared and contrasted. Static and dynamic numerical results are used to illustrate our findings and support our claims.

  14. Finite strain formulation of viscoelastic damage model for simulation of fabric reinforced polymers under dynamic loading

    NASA Astrophysics Data System (ADS)

    Treutenaere, S.; Lauro, F.; Bennani, B.; Matsumoto, T.; Mottola, E.

    2015-09-01

    The use of fabric reinforced polymers in the automotive industry is growing significantly. The high specific stiffness and strength, the ease of shaping as well as the great impact performance of these materials widely encourage their diffusion. The present model increases the predictability of explicit finite element analysis and push the boundaries of the ongoing phenomenological model. Carbon fibre composites made up various preforms were tested by applying different mechanical load up to dynamic loading. This experimental campaign highlighted the physical mechanisms affecting the initial mechanical properties, namely intra- and interlaminar matrix damage, viscoelasticty and fibre failure. The intralaminar behaviour model is based on the explicit formulation of the matrix damage model developed by the ONERA as the given damage formulation correlates with the experimental observation. Coupling with a Maxwell-Wiechert model, the viscoelasticity is included without losing the direct explicit formulation. Additionally, the model is formulated under a total Lagrangian scheme in order to maintain consistency for finite strain. Thus, the material frame-indifference as well as anisotropy are ensured. This allows reorientation of fibres to be taken into account particularly for in-plane shear loading. Moreover, fall within the framework of the total Lagrangian scheme greatly makes the parameter identification easier, as based on the initial configuration. This intralaminar model thus relies upon a physical description of the behaviour of fabric composites and the numerical simulations show a good correlation with the experimental results.

  15. Statistical modelling of the formulation variables in non-viral gene delivery systems.

    PubMed

    Birchall, J C; Waterworth, C A; Luscombe, C; Parkins, D A; Gumbleton, M

    2001-06-01

    Traditionally, optimisation of a gene delivery formulation utilises a study design that involves altering only one formulation variable at any one time whilst keeping the other variables constant. As gene delivery formulations become more complex, e.g. to include multiple cellular and sub-cellular targeting elements, there will be an increasing requirement to generate and analyse data more efficiently and allow examination of the interaction between variables. This study aims to demonstrate the utility of multifactorial design, specifically a Central Composite Design, in modelling the responses size, zeta potential and in vitro transfection efficiency of some prototypic non-viral gene delivery vectors. i.e. cationic liposome-pDNA complexes, and extending the application of the design strategy to more complex vectors, i.e. tri-component lipid:polycation:DNA (LPD). The modelled predictions of how the above responses change as a function of formulation show consistency with an extensive literature base of data obtained using more traditional approaches, and highlight the robustness and utility of the Central Composite Design in examining key formulation variables in non-viral gene delivery systems. The approach should be further developed to maximise the predictive impact of data across the full range of pharmaceutical sciences. PMID:11697203

  16. A General Pressure Gradient Formulation for Ocean Models - Part II: Energy, Momentum, and Bottom Torque Consistency

    NASA Technical Reports Server (NTRS)

    Song, Y.; Wright, D.

    1998-01-01

    A formulation of the pressure gradient force for use in models with topography-following coordinates is proposed and diagnostically analyzed by Song. We investigate numerical consistency with respect to global energy conservation, depth-integrated momentum changes, and the represent of the bottom pressure torque.

  17. Variational formulation for Black-Scholes equations in stochastic volatility models

    NASA Astrophysics Data System (ADS)

    Gyulov, Tihomir B.; Valkov, Radoslav L.

    2012-11-01

    In this note we prove existence and uniqueness of weak solutions to a boundary value problem arising from stochastic volatility models in financial mathematics. Our settings are variational in weighted Sobolev spaces. Nevertheless, as it will become apparent our variational formulation agrees well with the stochastic part of the problem.

  18. Improved Formulations for Air-Surface Exchanges Related to National Security Needs: Dry Deposition Models

    SciTech Connect

    Droppo, James G.

    2006-07-01

    The Department of Homeland Security and others rely on results from atmospheric dispersion models for threat evaluation, event management, and post-event analyses. The ability to simulate dry deposition rates is a crucial part of our emergency preparedness capabilities. Deposited materials pose potential hazards from radioactive shine, inhalation, and ingestion pathways. A reliable characterization of these potential exposures is critical for management and mitigation of these hazards. A review of the current status of dry deposition formulations used in these atmospheric dispersion models was conducted. The formulations for dry deposition of particulate materials from am event such as a radiological attack involving a Radiological Detonation Device (RDD) is considered. The results of this effort are applicable to current emergency preparedness capabilities such as are deployed in the Interagency Modeling and Atmospheric Assessment Center (IMAAC), other similar national/regional emergency response systems, and standalone emergency response models. The review concludes that dry deposition formulations need to consider the full range of particle sizes including: 1) the accumulation mode range (0.1 to 1 micron diameter) and its minimum in deposition velocity, 2) smaller particles (less than .01 micron diameter) deposited mainly by molecular diffusion, 3) 10 to 50 micron diameter particles deposited mainly by impaction and gravitational settling, and 4) larger particles (greater than 100 micron diameter) deposited mainly by gravitational settling. The effects of the local turbulence intensity, particle characteristics, and surface element properties must also be addressed in the formulations. Specific areas for improvements in the dry deposition formulations are 1) capability of simulating near-field dry deposition patterns, 2) capability of addressing the full range of potential particle properties, 3) incorporation of particle surface retention/rebound processes, and

  19. Compositional Models of Glass/Melt Properties and their Use for Glass Formulation

    SciTech Connect

    Vienna, John D.; USA, Richland Washington

    2014-12-18

    Nuclear waste glasses must simultaneously meet a number of criteria related to their processability, product quality, and cost factors. The properties that must be controlled in glass formulation and waste vitrification plant operation tend to vary smoothly with composition allowing for glass property-composition models to be developed and used. Models have been fit to the key glass properties. The properties are transformed so that simple functions of composition (e.g., linear, polynomial, or component ratios) can be used as model forms. The model forms are fit to experimental data designed statistically to efficiently cover the composition space of interest. Examples of these models are found in literature. The glass property-composition models, their uncertainty definitions, property constraints, and optimality criteria are combined to formulate optimal glass compositions, control composition in vitrification plants, and to qualify waste glasses for disposal. An overview of current glass property-composition modeling techniques is summarized in this paper along with an example of how those models are applied to glass formulation and product qualification at the planned Hanford high-level waste vitrification plant.

  20. Compositional Models of Glass/Melt Properties and their Use for Glass Formulation

    DOE PAGESBeta

    Vienna, John D.; USA, Richland Washington

    2014-12-18

    Nuclear waste glasses must simultaneously meet a number of criteria related to their processability, product quality, and cost factors. The properties that must be controlled in glass formulation and waste vitrification plant operation tend to vary smoothly with composition allowing for glass property-composition models to be developed and used. Models have been fit to the key glass properties. The properties are transformed so that simple functions of composition (e.g., linear, polynomial, or component ratios) can be used as model forms. The model forms are fit to experimental data designed statistically to efficiently cover the composition space of interest. Examples ofmore » these models are found in literature. The glass property-composition models, their uncertainty definitions, property constraints, and optimality criteria are combined to formulate optimal glass compositions, control composition in vitrification plants, and to qualify waste glasses for disposal. An overview of current glass property-composition modeling techniques is summarized in this paper along with an example of how those models are applied to glass formulation and product qualification at the planned Hanford high-level waste vitrification plant.« less

  1. Model for inter-epithelial flow of an anti-HIV microbicidal drug delivery formulation

    NASA Astrophysics Data System (ADS)

    Szeri, Andrew; Katz, David

    2005-11-01

    We consider the spreading characteristics of a Newtonian and a non-Newtonian fluid between compliant surfaces. This is a model for inter-epithelial flow of an anti-HIV microbicidal drug delivery formulation. Squeezing and gravity drive the flow. Owing to the large shear viscosity and narrow flow domain with compliant walls, the problem is an application of elastohydrodynamic lubrication theory. Dimensional analysis and numerical simulation reveal the influence of shear viscosity, wall compliance, longitudinal pressure gradient, formulation volume and channel dimensions on the area coated by the formulation. This area is a function of: (i) a dimensionless parameter which measures the relative importance of gravity-driven and compliance-driven flows, and (ii) time made dimensionless by the compliance and the shear viscosity. The coated area is of central importance in the functioning and evaluation of candidate microbicide delivery systems.

  2. Aphrodisiac activity of polyherbal formulation in experimental models on male rats

    PubMed Central

    Sahoo, Himanshu Bhusan; Nandy, Subhangkar; Senapati, Aswini Kumar; Sarangi, Sarada Prasad; Sahoo, Saroj Kumar

    2014-01-01

    Objective: To investigate the aphrodisiac potential of polyherbal formulations prepared from different parts of Tribulus terrestris, Curculigo orchioides, Allium tuberosum, Cucurbita pepo, Elephant creeper, Mucuna pruriens, and Terminalia catappa in Albino rats in specified ratio as suspension. Materials and Methods: The different concentrations of prepared polyherbal formulations i.e. 150, 300, and 600 mg/kg and sildenafil citrate as standard (5 mg/kg) and vehicle (control) were administered orally to rats (n = 6 animals per group) for 3 weeks. Mating behavior parameters in male rats was monitored in first week and third week week of treatment pairing with receptive females. After termination of drug treatment, the mating performance, hormonal analysis, sperm count, and testes-body weight ratio were also evaluated. Results: The polyherbal formulation showed a significant increase in mating behavior as well as mating performance, serum hormonal levels, sperm count, and testes-body weight ratio with dose-dependent relationship as compared to vehicle control. But the dose of 600 mg/kg of polyherbal formulation assumes closer resemblance of above parameters with the standard used. Conclusion: The results of the study strongly suggest that the polyherbal formulations have a good aphrodisiac activity on rats in the above experimental models, which may be an alternative weapon for various sexual dysfunctions in future. PMID:24761115

  3. Assessing the Problem Formulation in an Integrated Assessment Model: Implications for Climate Policy Decision-Support

    NASA Astrophysics Data System (ADS)

    Garner, G. G.; Reed, P. M.; Keller, K.

    2014-12-01

    Integrated assessment models (IAMs) are often used with the intent to aid in climate change decisionmaking. Numerous studies have analyzed the effects of parametric and/or structural uncertainties in IAMs, but uncertainties regarding the problem formulation are often overlooked. Here we use the Dynamic Integrated model of Climate and the Economy (DICE) to analyze the effects of uncertainty surrounding the problem formulation. The standard DICE model adopts a single objective to maximize a weighted sum of utilities of per-capita consumption. Decisionmakers, however, may be concerned with a broader range of values and preferences that are not captured by this a priori definition of utility. We reformulate the problem by introducing three additional objectives that represent values such as (i) reliably limiting global average warming to two degrees Celsius and minimizing both (ii) the costs of abatement and (iii) the damages due to climate change. We derive a set of Pareto-optimal solutions over which decisionmakers can trade-off and assess performance criteria a posteriori. We illustrate the potential for myopia in the traditional problem formulation and discuss the capability of this multiobjective formulation to provide decision support.

  4. Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

    NASA Astrophysics Data System (ADS)

    Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

    2016-04-01

    The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

  5. Comparison and Tensorial Formulation of Inelastic Constitutive Models of Salt Rock Behaviour and Efficient Numerical Implementatio

    NASA Astrophysics Data System (ADS)

    Nagel, T.; Böttcher, N.; Görke, U. J.; Kolditz, O.

    2014-12-01

    The design process of geotechnical installations includes the application of numerical simulation tools for safety assessment, dimensioning and long term effectiveness estimations. Underground salt caverns can be used for the storage of natural gas, hydrogen, oil, waste or compressed air. For their design one has to take into account fluctuating internal pressures due to different levels of filling, the stresses imposed by the surrounding rock mass, irregular geometries and possibly heterogeneous material properties [3] in order to estimate long term cavern convergence as well as locally critical wall stresses. Constitutive models applied to rock salt are usually viscoplastic in nature and most often based on a Burgers-type rheological model extended by non-linear viscosity functions and/or plastic friction elements. Besides plastic dilatation, healing and damage are sometimes accounted for as well [2]. The scales of the geotechnical system to be simulated and the laboratory tests from which material parameters are determined are vastly different. The most common material testing modalities to determine material parameters in geoengineering are the uniaxial and the triaxial compression tests. Some constitutive formulations in widespread use are formulated based on equivalent rather than tensorial quantities valid under these specific test conditions and are subsequently applied to heterogeneous underground systems and complex 3D load cases. We show here that this procedure is inappropriate and can lead to erroneous results. We further propose alternative formulations of the constitutive models in question that restore their validity under arbitrary loading conditions. For an efficient numerical simulation, the discussed constitutive models are integrated locally with a Newton-Raphson algorithm that directly provides the algorithmically consistent tangent matrix for the global Newton iteration of the displacement based finite element formulation. Finally, the finite

  6. A mesostructurally-based anisotropic continuum model for biological soft tissues--decoupled invariant formulation.

    PubMed

    Limbert, Georges

    2011-11-01

    Characterising and modelling the mechanical behaviour of biological soft tissues is an essential step in the development of predictive computational models to assist research for a wide range of applications in medicine, biology, tissue engineering, pharmaceutics, consumer goods, cosmetics, transport or military. It is therefore critical to develop constitutive models that can capture particular rheological mechanisms operating at specific length scales so that these models are adapted for their intended applications. Here, a novel mesoscopically-based decoupled invariant-based continuum constitutive framework for transversely isotropic and orthotropic biological soft tissues is developed. A notable feature of the formulation is the full decoupling of shear interactions. The constitutive model is based on a combination of the framework proposed by Lu and Zhang [Lu, J., Zhang, L., 2005. Physically motivated invariant formulation for transversely isotropic hyperelasticity. International Journal of Solids and Structures 42, 6015-6031] and the entropic mechanics of tropocollagen molecules and collagen assemblies. One of the key aspects of the formulation is to use physically-based nanoscopic quantities that could be extracted from experiments and/or atomistic/molecular dynamics simulations to inform the macroscopic constitutive behaviour. This effectively couples the material properties at different levels of the multi-scale hierarchical structure of collagenous tissues. The orthotropic hyperelastic model was shown to reproduce very well the experimental multi-axial properties of rabbit skin. A new insight into the shear response of a skin sample subjected to a simulated indentation test was obtained using numerical direct sensitivity analyses. PMID:22098866

  7. Formulation of human-structure interaction system models for vertical vibration

    NASA Astrophysics Data System (ADS)

    Caprani, Colin C.; Ahmadi, Ehsan

    2016-09-01

    In this paper, human-structure interaction system models for vibration in the vertical direction are considered. This work assembles various moving load models from the literature and proposes extension of the single pedestrian to a crowd of pedestrians for the FE formulation for crowd-structure interaction systems. The walking pedestrian vertical force is represented as a general time-dependent force, and the pedestrian is in turn modelled as moving force, moving mass, and moving spring-mass-damper. The arbitrary beam structure is modelled using either a formulation in modal coordinates or finite elements. In each case, the human-structure interaction (HSI) system is first formulated for a single walking pedestrian and then extended to consider a crowd of pedestrians. Finally, example applications for single pedestrian and crowd loading scenarios are examined. It is shown how the models can be used to quantify the interaction between the crowd and bridge structure. This work should find use for the evaluation of existing and new footbridges.

  8. On the formulation, parameter identification and numerical integration of the EMMI model :plasticity and isotropic damage.

    SciTech Connect

    Bammann, Douglas J.; Johnson, G. C. (University of California, Berkeley, CA); Marin, Esteban B.; Regueiro, Richard A.

    2006-01-01

    In this report we present the formulation of the physically-based Evolving Microstructural Model of Inelasticity (EMMI) . The specific version of the model treated here describes the plasticity and isotropic damage of metals as being currently applied to model the ductile failure process in structural components of the W80 program . The formulation of the EMMI constitutive equations is framed in the context of the large deformation kinematics of solids and the thermodynamics of internal state variables . This formulation is focused first on developing the plasticity equations in both the relaxed (unloaded) and current configurations. The equations in the current configuration, expressed in non-dimensional form, are used to devise the identification procedure for the plasticity parameters. The model is then extended to include a porosity-based isotropic damage state variable to describe the progressive deterioration of the strength and mechanical properties of metals induced by deformation . The numerical treatment of these coupled plasticity-damage constitutive equations is explained in detail. A number of examples are solved to validate the numerical implementation of the model.

  9. A new pressure formulation for gas-compressibility dampening in bubble dynamics models.

    PubMed

    Gadi Man, Yezaz Ahmed; Trujillo, Francisco J

    2016-09-01

    We formulated a pressure equation for bubbles performing nonlinear radial oscillations under ultrasonic high pressure amplitudes. The proposed equation corrects the gas pressure at the gas-liquid interface on inertial bubbles. This pressure formulation, expressed in terms of gas-Mach number, accounts for dampening due to gas compressibility during the violent collapse of cavitation bubbles and during subsequent rebounds. We refer to this as inhomogeneous pressure, where the gas pressure at the gas-liquid interface can differ to the pressure at the centre of the bubble, in contrast to homogenous pressure formulations that consider that pressure inside the bubble is spatially uniform from the wall to the centre. The pressure correction was applied to two bubble dynamic models: the incompressible Rayleigh-Plesset equation and the compressible Keller and Miksis equation. This improved the predictions of the nonlinear radial motion of the bubble vs time obtained with both models. Those simulations were also compared with other bubble dynamics models that account for liquid and gas compressibility effects. It was found that our corrected models are in closer agreement with experimental data than alternative models. It was concluded that the Rayleigh-Plesset family of equations improve accuracy by using our proposed pressure correction. PMID:27150768

  10. From hidden symmetry to extra dimensions: A five-dimensional formulation of the degenerate BESS model

    SciTech Connect

    Coradeschi, Francesco; De Curtis, Stefania; Dominici, Daniele

    2010-07-01

    We consider the continuum limit of a moose model corresponding to a generalization to N sites of the degenerate BESS model. The five-dimensional formulation emerging in this limit is a realization of a RS1 type model with SU(2){sub L} x SU(2){sub R} in the bulk, broken by boundary conditions and a vacuum expectation value on the infrared brane. A low-energy effective Lagrangian is derived by means of the holographic technique and corresponding bounds on the model parameters are obtained.

  11. From hidden symmetry to extra dimensions: A five-dimensional formulation of the degenerate BESS model

    NASA Astrophysics Data System (ADS)

    Coradeschi, Francesco; de Curtis, Stefania; Dominici, Daniele

    2010-07-01

    We consider the continuum limit of a moose model corresponding to a generalization to N sites of the degenerate BESS model. The five-dimensional formulation emerging in this limit is a realization of a RS1 type model with SU(2)L⊗SU(2)R in the bulk, broken by boundary conditions and a vacuum expectation value on the infrared brane. A low-energy effective Lagrangian is derived by means of the holographic technique and corresponding bounds on the model parameters are obtained.

  12. Continuum Level Formulation and Implementation of a Multi-scale Model for Vanadium

    SciTech Connect

    Lawrence Livermore National Laboratory

    2009-08-17

    A multi-scale approach is used to construct a continuum strength model for vanadium. The model is formulated assuming plastic deformation by dislocation motion and strain hardening due to dislocation interactions. Dislocation density is adopted as the state variable in the model. Information from molecular statics, molecular dynamics and dislocation dynamics simulations is combined to create kinetic relations for dislocation motion, strain hardening relations and evolution equations for the dislocation density. Implicit time integration of the constitutive equations is described in the context of implementation in a finite element code. Results are provided illustrating the strain, strain rate, temperature and pressure dependence of the constitutive model.

  13. A direct comparison of a depth-dependent Radiation stress formulation and a Vortex force formulation within a three-dimensional coastal ocean model

    NASA Astrophysics Data System (ADS)

    Moghimi, Saeed; Klingbeil, Knut; Gräwe, Ulf; Burchard, Hans

    2013-10-01

    In this study a model system consisting of the three-dimensional General Estuarine Transport Model (GETM) and the third generation wind wave model SWAN was developed. Both models were coupled in two-way mode. The effects of waves were included into the ocean model by implementing the depth-dependent Radiation stress formulation (RS) of Mellor (2011a) and the Vortex force formulation (VF) presented by Bennis et al. (2011). Thus, the developed model system offers a direct comparison of these two formulations. The enhancement of the vertical eddy viscosity due to the energy transfer by white capping and breaking waves was taken into account by means of injecting turbulent kinetic energy at the surface. Wave-current interaction inside the bottom boundary layer was considered as well. The implementation of both wave-averaged formulations was validated against three flume experiments. One of these experiments with long period surface waves (swell), had not been evaluated before. The validation showed the capability of the model system to reproduce the three-dimensional interaction of waves and currents. For the flume test cases the wave-induced water level changes (wave set-up and set-down) and the corresponding depth-integrated wave-averaged velocities were similar for RS and VF. Both formulations produced comparable velocity profiles for short period waves. However, for large period waves, VF overestimated the wave set-down near the main breaking points and RS showed artificial offshore-directed transport at the surface where wave shoaling was taking place. Finally the validated model system was applied to a realistic barred beach scenario. For RS and VF the resulting velocity profiles were similar after being significantly improved by a roller evolution method. Both wave-averaged formulations generally provided similar results, but some shortcomings were revealed. Although VF partly showed significant deviations from the measurements, its results were still physically

  14. Mechanism for enhanced absorption of a solid dispersion formulation of LY2300559 using the artificial stomach duodenum model.

    PubMed

    Polster, Christopher S; Wu, Sy-Juen; Gueorguieva, Ivelina; Sperry, David C

    2015-04-01

    An artificial stomach duodenum (ASD) model has been used to demonstrate the performance difference between two formulations of LY2300559, a low-solubility acidic developmental drug. The two formulations investigated were a conventional high-shear wet granulation (HSWG) formulation and a solid dispersion formulation. A pharmacokinetic study in humans demonstrated the enhanced performance of the solid dispersion formulation relative to the HSWG formulation. The Cmax and AUC of the solid dispersion was 2.6 and 1.9 times greater, respectively, compared to the HSWG formulation. In the ASD, the solid dispersion formulation performance was characterized by three main phases: (1) rapid release in the stomach, creating a supersaturated concentration of drug, (2) precipitation in the stomach, and (3) rapid redissolution of the precipitate in the duodenum to concentration levels that are supersaturated relative to crystalline drug. A series of complementary experiments were employed to describe this performance behavior mechanistically. Imaging experiments with a pH indicating dye showed that local pH gradients from meglumine in the solid dispersion formulation were responsible for creating a high initial supersaturation concentration in the stomach. Upon dissipation of meglumine, the drug precipitated in the stomach as an amorphous solid. Because the precipitated drug is in an amorphous form, it can then rapidly redissolve as it transits to the more neutral environment of the duodenum. This unexpected sequence of physical state changes gives a mechanistic explanation for the enhanced in vivo performance of the solid dispersion formulation relative to the HSWG formulation. PMID:25723790

  15. Chiral formulation for hyperKähler sigma-models on cotangent bundles of symmetric spaces

    NASA Astrophysics Data System (ADS)

    Kuzenko, Sergei M.; Novak, Joseph

    2008-12-01

    Starting with the projective-superspace off-shell formulation for four-dimensional Script N = 2 supersymmetric sigma-models on cotangent bundles of arbitrary Hermitian symmetric spaces, their on-shell description in terms of Script N = 1 chiral superfields is developed. In particular, we derive a universal representation for the hyperkähler potential in terms of the curvature of the symmetric base space. Within the tangent-bundle formulation for such sigma-models, completed recently in arXiv:0709.2633 and realized in terms of Script N = 1 chiral and complex linear superfields, we give a new universal formula for the superspace Lagrangian. A closed form expression is also derived for the Kähler potential of an arbitrary Hermitian symmetric space in Kähler normal coordinates.

  16. Reduced order modeling of the Newton formulation of MODFLOW to solve unconfined groundwater flow

    NASA Astrophysics Data System (ADS)

    Boyce, Scott E.; Nishikawa, Tracy; Yeh, William W.-G.

    2015-09-01

    Projection-based model reduction techniques have been shown to be very effective for reducing the computational burden of high-dimensional groundwater simulations, but only applied to confined groundwater flow. A new methodology is proposed that reduces the dimension of a discretized, transient, unconfined groundwater-flow model. This unconfined model reduction technique is based on Galerkin projection and the Newton formulation of MODFLOW. The method is implemented following the standard package design and code structure that MODFLOW employs for all its features. When the package is invoked within MODFLOW it can collect snapshots, produce a basis, construct the reduced model and propagate the reduced model forward in time. The new formulation accurately represents the water-table surface under a variety of nonlinear settings, such as intraborehole flow from a Multi-Node Well. The unconfined model reduction is applied to four test cases to illustrate its flexibility in handling nonlinear features. Several test cases are discussed to demonstrate the unconfined model reduction applicability. The final test case applies the new model reduction methodology to a scoping MODFLOW model of Santa Barbara, CA composed of 113,578 cells, which requires solving 113,578 equations per time step, and reduces it to 127 equations.

  17. Mathematical Modelling of Force Convection in a Two-Phase Thermosyphon in Conjugate Formulation

    NASA Astrophysics Data System (ADS)

    Nurpeiis, Atlant; Nee, Alexander

    2016-02-01

    A nonlinear non-stationary problem of the conductive-convective heat transfer is addressed (under forced convection conditions) in the thermosyphon of rectangular cross-section. The thermal energy supply is carried out through the lower horizontal border. The mathematical model is formulated in dimensionless variables of "velocity vorticity vector - current function - temperature". The current and temperature distribution lines are obtained, illustrating the effect of the Reynolds number on the thermodynamic structures formation in the analyzed object.

  18. Formulation of consumables management models: Mission planning processor payload interface definition

    NASA Technical Reports Server (NTRS)

    Torian, J. G.

    1977-01-01

    Consumables models required for the mission planning and scheduling function are formulated. The relation of the models to prelaunch, onboard, ground support, and postmission functions for the space transportation systems is established. Analytical models consisting of an orbiter planning processor with consumables data base is developed. A method of recognizing potential constraint violations in both the planning and flight operations functions, and a flight data file storage/retrieval of information over an extended period which interfaces with a flight operations processor for monitoring of the actual flights is presented.

  19. The Interplay Between Transpiration and Runoff Formulations in Land Surface Schemes Used with Atmospheric Models

    NASA Technical Reports Server (NTRS)

    Koster, Rindal D.; Milly, P. C. D.

    1997-01-01

    The Project for Intercomparison of Land-surface Parameterization Schemes (PILPS) has shown that different land surface models (LSMS) driven by the same meteorological forcing can produce markedly different surface energy and water budgets, even when certain critical aspects of the LSMs (vegetation cover, albedo, turbulent drag coefficient, and snow cover) are carefully controlled. To help explain these differences, the authors devised a monthly water balance model that successfully reproduces the annual and seasonal water balances of the different PILPS schemes. Analysis of this model leads to the identification of two quantities that characterize an LSM's formulation of soil water balance dynamics: (1) the efficiency of the soil's evaporation sink integrated over the active soil moisture range, and (2) the fraction of this range over which runoff is generated. Regardless of the LSM's complexity, the combination of these two derived parameters with rates of interception loss, potential evaporation, and precipitation provides a reasonable estimate for the LSM's simulated annual water balance. The two derived parameters shed light on how evaporation and runoff formulations interact in an LSM, and the analysis as a whole underscores the need for compatibility in these formulations.

  20. The interplay between transpiration and Runoff formulations in land surface schemes used with atmospheric models

    USGS Publications Warehouse

    Koster, R.D.; Milly, P.C.D.

    1997-01-01

    The Project for Intercomparison of Land-surface Parameterization Schemes (PILPS) has shown that different land surface models (LSMs) driven by the same meteorological forcing can produce markedly different surface energy and water budgets, even when certain critical aspects of the LSMs (vegetation cover, albedo, turbulent drag coefficient, and snowcover) are carefully controlled. To help explain these differences, the authors devised a monthly water balance model that successfully reproduces the annual and seasonal water balances of the different PILPS schemes. Analysis of this model leads to the identification of two quantities that characterize an LSM's formulation of soil water balance dynamics: 1) the efficiency of the soil's evaporation sink integrated over the active soil moisture range, and 2) the fraction of this range over which runoff is generated. Regardless of the LSM's complexity, the combination of these two derived parameters with rates of interception loss, potential evaporation, and precipitation provides a reasonable estimate for the LSM's simulated annual water balance. The two derived parameters shed light on how evaporation and runoff formulations interact in an LSM, and the analysis as a whole underscores the need for compatibility in these formulations.

  1. Ignition and Growth Modeling of Shock Initiation of Different Particle Size Formulations of PBXC03 Explosive

    NASA Astrophysics Data System (ADS)

    Hussain, Tariq; Liu, Yan; Huang, Fenglei; Duan, Zhuoping

    2016-01-01

    The change in shock sensitivity of explosives having various explosive grain sizes is discussed. Along with other parameters, explosive grain size is one of the key parameters controlling the macroscopic behavior of shocked pressed explosives. Ignition and growth reactive flow modeling is performed for the shock initiation experiments carried out by using the in situ manganin piezoresistive pressure gauge technique to investigate the influences of the octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) particle size on the shock initiation and the subsequent detonation growth process for the three explosive formulations of pressed PBXC03 (87% HMX, 7% 1,3,5-trichloro-2,4,6-trinitrobenzene (TATB), 6% Viton by weight). All of the formulation studied had the same density but different explosive grain sizes. A set of ignition and growth parameters was obtained for all three formulations. Only the coefficient G1 of the first growth term in the reaction rate equation was varied with the grain size; all other parameters were kept the same for all formulations. It was found that G1 decreases almost linearly with HMX particle size for PBXC03. However, the equation of state (EOS) for solid explosive had to be adjusted to fit the experimental data. Both experimental and numerical simulation results show that the shock sensitivity of PBXC03 decreases with increasing HMX particle size for the sustained pressure pulses (around 4 GPa) as obtained in the experiment. This result is in accordance with the results reported elsewhere in literature. For future work, a better approach may be to find standard solid Grüneisen EOS and product Jones-Wilkins-Lee (JWL) EOS for each formulation for the best fit to the experimental data.

  2. On the formulation of environmental fugacity models and their numerical solutions.

    PubMed

    Bates, Michael L; Bigot, Marie; Cropp, Roger A; Engwirda, Darren; Friedman, Carey L; Hawker, Darryl W

    2016-09-01

    Multimedia models based on chemical fugacity, solved numerically, play an important role in investigating and quantifying the environmental fate of chemicals such as persistent organic pollutants. These models have been used extensively in studying the local and global distribution of chemicals in the environment. The present study describes potential sources of error that may arise from the formulation and numerical solution of environmental fugacity models. The authors derive a general fugacity equation for the rate of change of mass in an arbitrary volume (e.g., an environmental phase). Deriving this general equation makes clear several assumptions that are often not articulated but can be important for successfully applying multimedia fugacity models. It shows that the homogeneity of fugacity and fugacity capacity in a volume (the homogeneity assumption) is fundamental to formulating discretized fugacity models. It also shows that when using the fugacity rather than mass as the state-variable, correction terms may be necessary to accommodate environmental factors such as varying phase temperatures and volume. Neglecting these can lead to conservation errors. The authors illustrate the manifestation of these errors using heuristic multimedia fugacity models. The authors also show that there are easily avoided errors that can arise in mass state-variable models if variables are not updated appropriately in the numerical integration scheme. Environ Toxicol Chem 2016;35:2182-2191. © 2016 SETAC. PMID:26889639

  3. A LQ-based kinetic model formulation for exploring dynamics of treatment response of tumours in patients.

    PubMed

    Scheidegger, Stephan; Lutters, Gerd; Bodis, Stephan

    2011-09-01

    A kinetic bio-mathematical, linear-quadratic (LQ) based model description for clonogenic survival is presented. In contrast to widely used formulations of models, a dynamic approach based on ordinary differential equations for coupling a repair model with a tumour growth model is used to allow analysis of intercellular process dynamics and submodel interference. The purpose of the model formulation is to find a quantitative framework for investigation of tumour response to radiotherapy in vivo. It is not the intention of the proposed model formulation to give a mechanistic explanation for cellular repair processes. This article addresses bio-mathematical aspects of the simplistic kinetic approach used for description of repair. The model formulation includes processes for cellular death, repopulation and cellular repair. The explicit use of the population size in the model facilitates the coupling of the sub-models including aspects of tissue dynamics (competition, oxygenation). The cellular repair is summarized by using a kinetic model for a dose equivalent Γ describing production and elimination of sublethal lesions. This dose equivalent replaces the absorbed dose used in the common LQ- model. Therefore, this approach is called the Γ- LQ- formulation. A comparison with two kinetic radiobiological models (the LPL model of Curtis and the compartmental model of Carlone) is carried out. The resulting differential equations are solved by numerical integration using a Runge-Kutta algorithm. The comparison reveals a good agreement between the Γ- LQ- formulation and the models of Curtis and Carlone under certain, defined conditions: The proposed formulation leads to results which are identical to the model of Carlone over a wide range of investigated biological parameters and different fractionation schemes when using first order repair kinetics. The comparison with experimental data and the LPL- model of Curtis shows a good agreement of the Γ- LQ- formulation using

  4. Pharmacokinetic study of a systemically administered novel liposomal Temoporfin formulation in an animal tumor model

    NASA Astrophysics Data System (ADS)

    Svensson, Jenny; Johansson, Ann; Bendsoe, Niels; Gräfe, Susanna; Trebst, Tilmann; Andersson-Engels, Stefan; Svanberg, Katarina

    2007-02-01

    Meso-tetra(hydroxyphenyl)chlorin (mTHPC)(international generic name Temoporfin) is a potent photosensitizer used for photodynamic therapy (PDT). In this study the pharmacokinetics of a systemically administered novel lipid formulation of Temoporfin in a murine tumor model has been investigated. Fluorescence spectroscopy measurements were performed at several time intervals following drug administration, yielding information on the Temoporfin concentration within excised internal organs as a function of time after injection. Both point-monitoring and imaging setups were used. The acquired fluorescence data were correlated to the concentration of Temoporfin obtained with High Performance Liquid Chromatography (HPLC). There was a significant correlation between the fluorescence methods and HPLC for most organs investigated. The pharmacokinetics of this new liposomal formulation of Temoporfin exhibited a rather flat temporal profile in the time interval 2-8 hours in this study.

  5. Early Formulation Model-centric Engineering on NASA's Europa Mission Concept Study

    NASA Technical Reports Server (NTRS)

    Bayer, Todd; Chung, Seung; Cole, Bjorn; Cooke, Brian; Dekens, Frank; Delp, Chris; Gontijo, Ivair; Lewis, Kari; Moshir, Mehrdad; Rasmussen, Robert; Wagner, David

    2012-01-01

    The proposed Jupiter Europa Orbiter and Jupiter Ganymede Orbiter missions were formulated using current state-of-the-art MBSE facilities: - JPL's TeamX, Rapid Mission Architecting - ESA's Concurrent Design Facility - APL's ACE Concurrent Engineering Facility. When JEO became an official "pre-project" in Sep 2010, we had already developed a strong partnership with JPL's Integrated Model Centric Engineering (IMCE) initiative; decided to apply Architecting and SysML-based MBSE from the beginning, begun laying these foundations to support work in Phase A. Release of Planetary Science Decadal Survey and FY12 President's Budget in March 2011 changed the landscape. JEO reverted to being a pre-phase A study. A conscious choice was made to continue application of MBSE on the Europa Study, refocused for early formulation. This presentation describes the approach, results, and lessons.

  6. A Qualitative Study of Clinicians’ Use of the Cultural Formulation Model in Assessing Posttraumatic Stress Disorder

    PubMed Central

    Fortuna, Lisa R.; Porche, Michelle V.; Alegría, Margarita

    2010-01-01

    The Cultural Formulation of Diagnosis (CFD) Model of the Diagnostic and Statistical Manual (DSM) provides a potential framework for improving the diagnostic assessment of Posttraumatic Stress Disorder (PTSD) in culturally diverse patients. We analyzed data from the Patient-Provider Encounter Study, a multisite study that examines the process of diagnosis and clinical decision-making during an initial clinical intake session, in order to examine use of CFD for PTSD diagnosis. We find that the use of the CFD in routine community settings is inconsistently or underutilized in practice, but when employed may assist the formulation and interpretation of traumatic experiences. We discuss the implications for improving the assessment of PTSD in the time-limited setting of the clinical intake encounter and across race/ethnicity. PMID:19837780

  7. Modelling strain localization in granular materials using micropolar theory: mathematical formulations

    NASA Astrophysics Data System (ADS)

    Alsaleh, Mustafa I.; Voyiadjis, George Z.; Alshibli, Khalid A.

    2006-12-01

    It has been known that classical continuum mechanics laws fail to describe strain localization in granular materials due to the mathematical ill-posedness and mesh dependency. Therefore, a non-local theory with internal length scales is needed to overcome such problems. The micropolar and high-order gradient theories can be considered as good examples to characterize the strain localization in granular materials. The fact that internal length scales are needed requires micromechanical models or laws; however, the classical constitutive models can be enhanced through the stress invariants to incorporate the Micropolar effects. In this paper, Lade's single hardening model is enhanced to account for the couple stress and Cosserat rotation and the internal length scales are incorporated accordingly. The enhanced Lade's model and its material properties are discussed in detail; then the finite element formulations in the Updated Lagrangian Frame (UL) are used. The finite element formulations were implemented into a user element subroutine for ABAQUS (UEL) and the solution method is discussed in the companion paper. The model was found to predict the strain localization in granular materials with low dependency on the finite element mesh size. The shear band was found to reflect on a certain angle when it hit a rigid boundary. Applications for the model on plane strain specimens tested in the laboratory are discussed in the companion paper. Copyright

  8. Early Formulation Model-centric Engineering on Nasa's Europa Mission Concept Study

    NASA Technical Reports Server (NTRS)

    Bayer, Todd; Chung, Seung; Cole, Bjorn; Cooke, Brian; Dekens, Frank; Delp, Chris; Gontijo, I.; Lewis, Kari; Moshir, Mehrdad; Rasmussen, Robert; Wagner, David

    2012-01-01

    By leveraging the existing Model-Based Systems Engineering (MBSE) infrastructure at JPL and adding a modest investment, the Europa Mission Concept Study made striking advances in mission concept capture and analysis. This effort has reaffirmed the importance of architecting and successfully harnessed the synergistic relationship of system modeling to mission architecting. It clearly demonstrated that MBSE can provide greater agility than traditional systems engineering methods. This paper will describe the successful application of MBSE in the dynamic environment of early mission formulation, the significant results produced and lessons learned in the process.

  9. Wall-models for large eddy simulation based on a generic additive-filter formulation

    NASA Astrophysics Data System (ADS)

    Sanchez Rocha, Martin

    Based on the philosophy of only resolving the large scales of turbulent motion, Large Eddy Simulation (LES) has demonstrated potential to provide high-fidelity turbulence simulations at low computational cost. However, when the scales that control the turbulence in a particular flow are not large, LES has to increase significantly its computational cost to provide accurate predictions. This is the case in wall-bounded flows, where the grid resolution required by LES to resolve the near-wall structures is close to the requirements to resolve the smallest dissipative scales in turbulence. Therefore, to reduce this demanding requirement, it has been proposed to model the near-wall region with Reynolds-Averaged Navier-Stokes (RANS) models, in what is known as hybrid RANS/LES approach. In this work, the mathematical implications of merging two different turbulence modeling approaches are addressed by deriving the exact hybrid RANS/LES Navier-Stokes equations. These equations are derived by introducing an additive-filter, which linearly combines the RANS and LES operators with a blending function. The equations derived with the additive-filter predict additional hybrid terms, which represent the interactions between RANS and LES formulations. Theoretically, the prediction of the hybrid terms demonstrates that the hybridization of the two approaches cannot be accomplished only by the turbulence model equations, as it is claimed in current hybrid RANS/LES models. The importance of the exact hybrid RANS/LES equations is demonstrated by conducting numerical calculations on a turbulent flat-plate boundary layer. Results indicate that the hybrid terms help to maintain an equilibrated model transition when the hybrid formulation switches from RANS to LES. Results also indicate, that when the hybrid terms are not included, the accuracy of the calculations strongly relies on the blending function implemented in the additive-filter. On the other hand, if the exact equations are

  10. An energetic formulation of a one-dimensional model of superelastic SMA

    NASA Astrophysics Data System (ADS)

    Pham, Kim

    2014-03-01

    This paper presents an energetic framework for the study of the macroscopic evolution of shape memory alloys (SMA) with softening behavior. It is written for a class of standard rate-independent materials with an internal variable derived from the Drucker-Ilyushin work property. This one-dimensional model is defined by three material functions of the internal variable and one material parameter. The quasi-static evolution is formulated for a one-dimensional bar under traction and is based on two physical principles: a stability criterion which consists in selecting the local minima of the total energy and an energy balance condition which requires the absolute continuity of the total energy. The stability criterion aims to overcome the non-uniqueness issue associated with the intrinsic softening character of SMA while the energy balance condition accounts for evolutions even with possible time discontinuities. While being consistent with the classical Kuhn-Tucker formulation of the phase transformations, such energetic formulation proved to be more suitable than this latter for the study of stress-softening SMA. Both homogeneous and non-homogenous solutions are investigated with respect to this variational evolution problem. Specifically, we show the instability of the homogeneous states for softening materials and construct, in this latter case, a non-homogeneous stable evolution that follows a transformation stress line which corresponds to the Maxwell line of the softening intrinsic behavior.

  11. Cohesive surface model for fracture based on a two-scale formulation: computational implementation aspects

    NASA Astrophysics Data System (ADS)

    Toro, S.; Sánchez, P. J.; Podestá, J. M.; Blanco, P. J.; Huespe, A. E.; Feijóo, R. A.

    2016-07-01

    The paper describes the computational aspects and numerical implementation of a two-scale cohesive surface methodology developed for analyzing fracture in heterogeneous materials with complex micro-structures. This approach can be categorized as a semi-concurrent model using the representative volume element concept. A variational multi-scale formulation of the methodology has been previously presented by the authors. Subsequently, the formulation has been generalized and improved in two aspects: (i) cohesive surfaces have been introduced at both scales of analysis, they are modeled with a strong discontinuity kinematics (new equations describing the insertion of the macro-scale strains, into the micro-scale and the posterior homogenization procedure have been considered); (ii) the computational procedure and numerical implementation have been adapted for this formulation. The first point has been presented elsewhere, and it is summarized here. Instead, the main objective of this paper is to address a rather detailed presentation of the second point. Finite element techniques for modeling cohesive surfaces at both scales of analysis (FE^2 approach) are described: (i) finite elements with embedded strong discontinuities are used for the macro-scale simulation, and (ii) continuum-type finite elements with high aspect ratios, mimicking cohesive surfaces, are adopted for simulating the failure mechanisms at the micro-scale. The methodology is validated through numerical simulation of a quasi-brittle concrete fracture problem. The proposed multi-scale model is capable of unveiling the mechanisms that lead from the material degradation phenomenon at the meso-structural level to the activation and propagation of cohesive surfaces at the structural scale.

  12. A finite element formulation for modeling dynamic wetting on flexible substrates and in deformable porous media.

    SciTech Connect

    Schunk, Peter Randall; Cairncross, Richard A.; Madasu, S.

    2004-03-01

    This report summarizes research advances pursued with award funding issued by the DOE to Drexel University through the Presidential Early Career Award (PECASE) program. Professor Rich Cairncross was the recipient of this award in 1997. With it he pursued two related research topics under Sandia's guidance that address the outstanding issue of fluid-structural interactions of liquids with deformable solid materials, focusing mainly on the ubiquitous dynamic wetting problem. The project focus in the first four years was aimed at deriving a predictive numerical modeling approach for the motion of the dynamic contact line on a deformable substrate. A formulation of physical model equations was derived in the context of the Galerkin finite element method in an arbitrary Lagrangian/Eulerian (ALE) frame of reference. The formulation was successfully integrated in Sandia's Goma finite element code and tested on several technologically important thin-film coating problems. The model equations, the finite-element implementation, and results from several applications are given in this report. In the last year of the five-year project the same physical concepts were extended towards the problem of capillary imbibition in deformable porous media. A synopsis of this preliminary modeling and experimental effort is also discussed.

  13. A density-scaled continuum surface force model within a balanced force formulation

    NASA Astrophysics Data System (ADS)

    Yokoi, Kensuke

    2014-12-01

    We propose a numerical framework which can simulate free surface flows with complex moving interfaces like droplet splashing as minimizing spurious currents. The numerical framework is based on the CLSVOF (coupled level set and volume-of-fluid) method, the THINC/WLIC (tangent of hyperbola for interface capturing/weighted line interface calculation) scheme, multi-moment methods (CIP-CSL and VSIAM3) and density-scaled CSF (continuum surface force) model within a balanced force formulation. In this paper, we propose a level set based algorithm of the density-scaled balanced CSF model and show that the density-scaled balanced CSF model can reduce spurious currents more than the standard balanced CSF model without using the density-scaling when the exact curvature is not given. We also show that the numerical framework can well capture the physics of droplet splashing.

  14. Large eddy simulation models for incompressible magnetohydrodynamics derived from the variational multiscale formulation

    SciTech Connect

    Sondak, David; Oberai, Assad A.

    2012-10-15

    Novel large eddy simulation (LES) models are developed for incompressible magnetohydrodynamics (MHD). These models include the application of the variational multiscale formulation of LES to the equations of incompressible MHD. Additionally, a new residual-based eddy viscosity model is introduced for MHD. A mixed LES model that combines the strengths of both of these models is also derived. The new models result in a consistent numerical method that is relatively simple to implement. The need for a dynamic procedure in determining model coefficients is no longer required. The new LES models are tested on a decaying Taylor-Green vortex generalized to MHD and benchmarked against classical LES turbulence models. The LES simulations are run in a periodic box of size [-{pi}, {pi}]{sup 3} with 32 modes in each direction and are compared to a direct numerical simulation (DNS) with 512 modes in each direction. The new models are able to account for the essential MHD physics which is demonstrated via comparisons of energy spectra. We also compare the performance of our models to a DNS simulation by Pouquet et al.['The dynamics of unforced turbulence at high Reynolds number for Taylor-Green vortices generalized to MHD,' Geophys. Astrophys. Fluid Dyn. 104, 115-134 (2010)], for which the ratio of DNS modes to LES modes is 262:144.

  15. An indirect latent informational conformity social influence choice model: Formulation and case study

    DOE PAGESBeta

    Maness, Michael; Cirillo, Cinzia

    2016-11-01

    The current state-of-the-art in social influence models of travel behavior is conformity models with direct benefit social influence effects. Indirect effects have seen limited development, but this paper presents a latent class discrete choice model of an indirect informational conformity hypothesis. Moreover, class membership depends on the proportion of group members who adopt a behavior. Membership into the more informed class causes changes in the preferences of those individuals thus making adoption more attractive. Equilibrium properties are derived for this model showing the possibility of multiple equilibria but under different conditions than the direct-benefit formulations. Social influence elasticity is derivedmore » for both models types. The informational conformity model can represent non-linear elasticity behavior unlike the direct-benefit formulation. Additionally, a two-stage control function is developed to obtain consistent parameter estimates in the presence of an endogenous class membership model covariate that is correlated with choice model unobservables. A case study to study social influence in bicycle ownership in the United States is presented. Our results showed that more informed households had a greater chance of owning a bike due to preference changes with less sensitivity to smaller home footprints and limited incomes. The behavioral hypothesis of positive preference change due to information transfer was confirmed. Observed ownership share closely matched predicted local-level equilibrium in some metropolitan areas but was unable to achieve expected prediction rate within confidence intervals. Finally, the elasticity of social influence was found to range locally from about 0.5% to 1.0%.« less

  16. Simultaneous geologic scenario identification and flow model calibration with group-sparsity formulations

    NASA Astrophysics Data System (ADS)

    Golmohammadi, Azarang; Jafarpour, Behnam

    2016-06-01

    Adopting representative geologic connectivity scenarios is critical for reliable modeling and prediction of flow and transport processes in subsurface environments. Geologic scenarios are often developed by integrating several sources of information, including knowledge of the depositional environment, qualitative and quantitative data such as outcrop and well logs, and process-based geologic modeling. In general, flow and transport response data are usually not included in constructing geologic scenarios for a basin. Instead, these data are typically matched using a given prior geologic scenario as constraint. Since data limitations, modeling assumptions and subjective interpretations can lead to significant uncertainty in the adopted geologic scenarios, flow and transport data may also be useful for constraining the uncertainty in proposed geologic scenarios. Constraining geologic scenarios with flow-related data opens an interesting and challenging research area, which goes beyond the traditional model calibration formulations where the geologic scenario is assumed given. In this paper, a novel concept, known as group-sparsity regularization, is proposed as an effective formulation to constrain the uncertainty in the prior geologic scenario during subsurface flow model calibration. Given a collection of model realizations from several plausible geologic scenarios, the proposed method first applies the truncated singular value decomposition (TSVD) to compactly represent the models from each geologic scenario. The TSVD basis for representing each scenario forms a distinct group. The proposed approach searches over these groups (i.e., geologic scenarios) to eliminate inconsistent groups that are not supported by the observed flow/pressure data. The group-sparsity regularization minimizes a l1/l2mixed norm, where the l2-norm quantifies the contribution of each group and operates on the coefficients within the groups while the l1-norm, having a selection property, is

  17. Modeling and analysis of power processing systems: Feasibility investigation and formulation of a methodology

    NASA Technical Reports Server (NTRS)

    Biess, J. J.; Yu, Y.; Middlebrook, R. D.; Schoenfeld, A. D.

    1974-01-01

    A review is given of future power processing systems planned for the next 20 years, and the state-of-the-art of power processing design modeling and analysis techniques used to optimize power processing systems. A methodology of modeling and analysis of power processing equipment and systems has been formulated to fulfill future tradeoff studies and optimization requirements. Computer techniques were applied to simulate power processor performance and to optimize the design of power processing equipment. A program plan to systematically develop and apply the tools for power processing systems modeling and analysis is presented so that meaningful results can be obtained each year to aid the power processing system engineer and power processing equipment circuit designers in their conceptual and detail design and analysis tasks.

  18. Functional testing of topical skin formulations using an optimised ex vivo skin organ culture model.

    PubMed

    Sidgwick, G P; McGeorge, D; Bayat, A

    2016-07-01

    A number of equivalent-skin models are available for investigation of the ex vivo effect of topical application of drugs and cosmaceuticals onto skin, however many have their drawbacks. With the March 2013 ban on animal models for cosmetic testing of products or ingredients for sale in the EU, their utility for testing toxicity and effect on skin becomes more relevant. The aim of this study was to demonstrate proof of principle that altered expression of key gene and protein markers could be quantified in an optimised whole tissue biopsy culture model. Topical formulations containing green tea catechins (GTC) were investigated in a skin biopsy culture model (n = 11). Punch biopsies were harvested at 3, 7 and 10 days, and analysed using qRT-PCR, histology and HPLC to determine gene and protein expression, and transdermal delivery of compounds of interest. Reduced gene expression of α-SMA, fibronectin, mast cell tryptase, mast cell chymase, TGF-β1, CTGF and PAI-1 was observed after 7 and 10 days compared with treated controls (p < 0.05). Histological analysis indicated a reduction in mast cell tryptase and chymase positive cell numbers in treated biopsies compared with untreated controls at day 7 and day 10 (p < 0.05). Determination of transdermal uptake indicated that GTCs were detected in the biopsies. This model could be adapted to study a range of different topical formulations in both normal and diseased skin, negating the requirement for animal models in this context, prior to study in a clinical trial environment. PMID:27086034

  19. Numerical comparisons of two formulations of the logistic regressive models with the mixed model in segregation analysis of discrete traits.

    PubMed

    Demenais, F M; Laing, A E; Bonney, G E

    1992-01-01

    Segregation analysis of discrete traits can be conducted by the classical mixed model and the recently introduced regressive models. The mixed model assumes an underlying liability to the disease, to which a major gene, a multifactorial component, and random environment contribute independently. Affected persons have a liability exceeding a threshold. The regressive logistic models assume that the logarithm of the odds of being affected is a linear function of major genotype effects, the phenotypes of older relatives, and other covariates. A formulation of the regressive models, based on an underlying liability model, has been recently proposed. The regression coefficients on antecedents are expressed in terms of the relevant familial correlations and a one-to-one correspondence with the parameters of the mixed model can thus be established. Computer simulations are conducted to evaluate the fit of the two formulations of the regressive models to the mixed model on nuclear families. The two forms of the class D regressive model provide a good fit to a generated mixed model, in terms of both hypothesis testing and parameter estimation. The simpler class A regressive model, which assumes that the outcomes of children depend solely on the outcomes of parents, is not robust against a sib-sib correlation exceeding that specified by the model, emphasizing testing class A against class D. The studies reported here show that if the true state of nature is that described by the mixed model, then a regressive model will do just as well. Moreover, the regressive models, allowing for more patterns of family dependence, provide a flexible framework to understand gene-environment interactions in complex diseases. PMID:1487139

  20. A priori testing of subgrid-scale models for the velocity-pressure and vorticity-velocity formulations

    NASA Technical Reports Server (NTRS)

    Winckelmans, G. S.; Lund, T. S.; Carati, D.; Wray, A. A.

    1996-01-01

    Subgrid-scale models for Large Eddy Simulation (LES) in both the velocity-pressure and the vorticity-velocity formulations were evaluated and compared in a priori tests using spectral Direct Numerical Simulation (DNS) databases of isotropic turbulence: 128(exp 3) DNS of forced turbulence (Re(sub(lambda))=95.8) filtered, using the sharp cutoff filter, to both 32(exp 3) and 16(exp 3) synthetic LES fields; 512(exp 3) DNS of decaying turbulence (Re(sub(Lambda))=63.5) filtered to both 64(exp 3) and 32(exp 3) LES fields. Gaussian and top-hat filters were also used with the 128(exp 3) database. Different LES models were evaluated for each formulation: eddy-viscosity models, hyper eddy-viscosity models, mixed models, and scale-similarity models. Correlations between exact versus modeled subgrid-scale quantities were measured at three levels: tensor (traceless), vector (solenoidal 'force'), and scalar (dissipation) levels, and for both cases of uniform and variable coefficient(s). Different choices for the 1/T scaling appearing in the eddy-viscosity were also evaluated. It was found that the models for the vorticity-velocity formulation produce higher correlations with the filtered DNS data than their counterpart in the velocity-pressure formulation. It was also found that the hyper eddy-viscosity model performs better than the eddy viscosity model, in both formulations.

  1. An Improved Formulation of Hybrid Model Predictive Control With Application to Production-Inventory Systems.

    PubMed

    Nandola, Naresh N; Rivera, Daniel E

    2013-01-01

    We consider an improved model predictive control (MPC) formulation for linear hybrid systems described by mixed logical dynamical (MLD) models. The algorithm relies on a multiple-degree-of-freedom parametrization that enables the user to adjust the speed of setpoint tracking, measured disturbance rejection and unmeasured disturbance rejection independently in the closed-loop system. Consequently, controller tuning is more flexible and intuitive than relying on objective function weights (such as move suppression) traditionally used in MPC schemes. The controller formulation is motivated by the needs of non-traditional control applications that are suitably described by hybrid production-inventory systems. Two applications are considered in this paper: adaptive, time-varying interventions in behavioral health, and inventory management in supply chains under conditions of limited capacity. In the adaptive intervention application, a hypothetical intervention inspired by the Fast Track program, a real-life preventive intervention for reducing conduct disorder in at-risk children, is examined. In the inventory management application, the ability of the algorithm to judiciously alter production capacity under conditions of varying demand is presented. These case studies demonstrate that MPC for hybrid systems can be tuned for desired performance under demanding conditions involving noise and uncertainty. PMID:24348004

  2. Efficient modeling of flat and homogeneous acoustic treatments for vibroacoustic finite element analysis. Direct field formulations

    NASA Astrophysics Data System (ADS)

    Alimonti, L.; Atalla, N.

    2016-04-01

    This paper is concerned with the development of a simplified model for noise control treatments to speed up finite element analysis in vibroacoustic applications. The methodology relies on the assumption that the acoustic treatment is flat and homogeneous. Moreover, its finite lateral extent is neglected. This hypothesis is justified by short wavelength and large dissipation, which suggest that the reflected field emanating from the acoustic treatment lateral boundaries does not substantially affect its dynamic response. Under these circumstances, the response of the noise control treatment can be formally obtained by means of convolution integrals involving simple analytical kernels (i.e. Green functions). Such fundamental solutions can be computed efficiently by the transfer matrix method. However, some arbitrariness arises in the formulation of the mathematical model, resulting in different baffling conditions at the two ends of the treatment to be considered. Thus, the paper investigates the possibility of different formulations (i.e. baffling conditions) within the same hybrid finite element-transfer matrix framework, seeking for the best strategy in terms of tradeoff between efficiency and accuracy. Numerical examples are provided to show strengths and limitations of the proposed methodology.

  3. Glass Property Models, Constraints, and Formulation Approaches for Vitrification of High-Level Nuclear Wastes at the US Hanford Site

    SciTech Connect

    Kim, Dong-Sang

    2015-03-02

    The legacy nuclear wastes stored in underground tanks at the US Department of Energy’s Hanford site is planned to be separated into high-level waste and low-activity waste fractions and vitrified separately. Formulating optimized glass compositions that maximize the waste loading in glass is critical for successful and economical treatment and immobilization of nuclear wastes. Glass property-composition models have been developed and applied to formulate glass compositions for various objectives for the past several decades. The property models with associated uncertainties and combined with composition and property constraints have been used to develop preliminary glass formulation algorithms designed for vitrification process control and waste form qualification at the planned waste vitrification plant. This paper provides an overview of current status of glass property-composition models, constraints applicable to Hanford waste vitrification, and glass formulation approaches that have been developed for vitrification of hazardous and highly radioactive wastes stored at the Hanford site.

  4. Comparative Plasma Exposure and Lung Distribution of Two Human Use Commercial Azithromycin Formulations Assessed in Murine Model: A Preclinical Study

    PubMed Central

    Rivulgo, Virginia; Sparo, Mónica; Ceci, Mónica; Fumuso, Elida; Confalonieri, Alejandra; Sánchez Bruni, Sergio F.

    2013-01-01

    Azithromycin (AZM) therapeutic failure and relapses of patients treated with generic formulations have been observed in clinical practice. The main goal of this research was to compare in a preclinical study the serum exposure and lung tissue concentration of two commercial formulations AZM-based in murine model. The current study involved 264 healthy Balb-C. Mice were divided into two groups (n = 44): animals of Group A (reference formulation -R-) were orally treated with AZM suspension at 10 mg/kg of b.w. Experimental animals of Group B (generic formulation -G-) received identical treatment than Group A with a generic formulation AZM-based. The study was repeated twice as Phase II and III. Serum and lung tissue samples were taken 24 h post treatment. Validated microbiological assay was used to determine the serum pharmacokinetic and lung distribution of AZM. After the pharmacokinetic analysis was observed, a similar serum exposure for both formulations of AZM assayed. In contrast, statistical differences (P < 0.001) were obtained after comparing the concentrations of both formulations in lung tissue, being the values obtained for AUC and Cmax (AZM-R-) +1586 and 122%, respectively, than those obtained for AZM-G- in lung. These differences may indicate large differences on the distribution process of both formulations, which may explain the lack of efficacy/therapeutic failure observed on clinical practice. PMID:24073402

  5. Physiologically Based Absorption Modeling to Impact Biopharmaceutics and Formulation Strategies in Drug Development-Industry Case Studies.

    PubMed

    Kesisoglou, Filippos; Chung, John; van Asperen, Judith; Heimbach, Tycho

    2016-09-01

    In recent years, there has been a significant increase in use of physiologically based pharmacokinetic models in drug development and regulatory applications. Although most of the published examples have focused on aspects such as first-in-human (FIH) dose predictions or drug-drug interactions, several publications have highlighted the application of these models in the biopharmaceutics field and their use to inform formulation development. In this report, we present 5 case studies of use of such models in this biopharmaceutics/formulation space across different pharmaceutical companies. The case studies cover different aspects of biopharmaceutics or formulation questions including (1) prediction of absorption prior to FIH studies; (2) optimization of formulation and dissolution method post-FIH data; (3) early exploration of a modified-release formulation; (4) addressing bridging questions for late-stage formulation changes; and (5) prediction of pharmacokinetics in the fed state for a Biopharmaceutics Classification System class I drug with fasted state data. The discussion of the case studies focuses on how such models can facilitate decisions and biopharmaceutic understanding of drug candidates and the opportunities for increased use and acceptance of such models in drug development and regulatory interactions. PMID:26886317

  6. Reversible Discrete Event Formulation and Optimistic Parallel Execution of Vehicular Traffic Models

    SciTech Connect

    Yoginath, Srikanth B; Perumalla, Kalyan S

    2009-01-01

    Vehicular traffic simulations are useful in applications such as emergency planning and traffic management. High speed of traffic simulations translates to speed of response and level of resilience in those applications. Discrete event formulation of traffic flow at the level of individual vehicles affords both the flexibility of simulating complex scenarios of vehicular flow behavior as well as rapid simulation time advances. However, efficient parallel/distributed execution of the models becomes challenging due to synchronization overheads. Here, a parallel traffic simulation approach is presented that is aimed at reducing the time for simulating emergency vehicular traffic scenarios. Our approach resolves the challenges that arise in parallel execution of microscopic, vehicular-level models of traffic. We apply a reverse computation-based optimistic execution approach to address the parallel synchronization problem. This is achieved by formulating a reversible version of a discrete event model of vehicular traffic, and by utilizing this reversible model in an optimistic execution setting. Three unique aspects of this effort are: (1) exploration of optimistic simulation applied to vehicular traffic simulation (2) addressing reverse computation challenges specific to optimistic vehicular traffic simulation (3) achieving absolute (as opposed to self-relative) speedup with a sequential speed close to that of a fast, de facto standard sequential simulator for emergency traffic. The design and development of the parallel simulation system is presented, along with a performance study that demonstrates excellent sequential performance as well as parallel performance. The benefits of optimistic execution are demonstrated, including a speed up of nearly 20 on 32 processors observed on a vehicular network of over 65,000 intersections and over 13 million vehicles.

  7. Carbon deposition model for oxygen-hydrocarbon combustion. Task 6: Data analysis and formulation of an empirical model

    NASA Technical Reports Server (NTRS)

    Makel, Darby B.; Rosenberg, Sanders D.

    1990-01-01

    The formation and deposition of carbon (soot) was studied in the Carbon Deposition Model for Oxygen-Hydrocarbon Combustion Program. An empirical, 1-D model for predicting soot formation and deposition in LO2/hydrocarbon gas generators/preburners was derived. The experimental data required to anchor the model were identified and a test program to obtain the data was defined. In support of the model development, cold flow mixing experiments using a high injection density injector were performed. The purpose of this investigation was to advance the state-of-the-art in LO2/hydrocarbon gas generator design by developing a reliable engineering model of gas generator operation. The model was formulated to account for the influences of fluid dynamics, chemical kinetics, and gas generator hardware design on soot formation and deposition.

  8. Active behavior of abdominal wall muscles: Experimental results and numerical model formulation.

    PubMed

    Grasa, J; Sierra, M; Lauzeral, N; Muñoz, M J; Miana-Mena, F J; Calvo, B

    2016-08-01

    In the present study a computational finite element technique is proposed to simulate the mechanical response of muscles in the abdominal wall. This technique considers the active behavior of the tissue taking into account both collagen and muscle fiber directions. In an attempt to obtain the computational response as close as possible to real muscles, the parameters needed to adjust the mathematical formulation were determined from in vitro experimental tests. Experiments were conducted on male New Zealand White rabbits (2047±34g) and the active properties of three different muscles: Rectus Abdominis, External Oblique and multi-layered samples formed by three muscles (External Oblique, Internal Oblique, and Transversus Abdominis) were characterized. The parameters obtained for each muscle were incorporated into a finite strain formulation to simulate active behavior of muscles incorporating the anisotropy of the tissue. The results show the potential of the model to predict the anisotropic behavior of the tissue associated to fibers and how this influences on the strain, stress and generated force during an isometric contraction. PMID:27111629

  9. Treatment of a multiple sclerosis animal model by a novel nanodrop formulation of a natural antioxidant

    PubMed Central

    Binyamin, Orli; Larush, Liraz; Frid, Kati; Keller, Guy; Friedman-Levi, Yael; Ovadia, Haim; Abramsky, Oded; Magdassi, Shlomo; Gabizon, Ruth

    2015-01-01

    Multiple sclerosis (MS) is a chronic inflammatory disease of the central nervous system and is associated with demyelination, neurodegeneration, and sensitivity to oxidative stress. In this work, we administered a nanodroplet formulation of pomegranate seed oil (PSO), denominated Nano-PSO, to mice induced for experimental autoimmune encephalomyelitis (EAE), an established model of MS. PSO comprises high levels of punicic acid, a unique polyunsaturated fatty acid considered as one of the strongest natural antioxidants. We show here that while EAE-induced mice treated with natural PSO presented some reduction in disease burden, this beneficial effect increased significantly when EAE mice were treated with Nano-PSO of specific size nanodroplets at much lower concentrations of the oil. Pathological examinations revealed that Nano-PSO administration dramatically reduced demyelination and oxidation of lipids in the brains of the affected animals, which are hallmarks of this severe neurological disease. We propose that novel formulations of natural antioxidants such as Nano-PSO may be considered for the treatment of patients suffering from demyelinating diseases. On the mechanistic side, our results demonstrate that lipid oxidation may be a seminal feature in both demyelination and neurodegeneration. PMID:26648720

  10. Suicide risk assessment and suicide risk formulation: essential components of the therapeutic risk management model.

    PubMed

    Silverman, Morton M

    2014-09-01

    Suicide and other suicidal behaviors are often associated with psychiatric disorders and dysfunctions. Therefore, psychiatrists have significant opportunities to identify at-risk individuals and offer treatment to reduce that risk. Although a suicide risk assessment is a core competency requirement, many clinical psychiatrists lack the requisite training and skills to appropriately assess for suicide risk. Moreover, the standard of care requires psychiatrists to foresee the possibility that a patient might engage in suicidal behavior, hence to conduct a suicide risk formulation sufficient to guide triage and treatment planning. Based on data collected via a suicide risk assessment, a suicide risk formulation is a process whereby the psychiatrist forms a judgment about a patient's foreseeable risk of suicidal behavior in order to inform triage decisions, safety and treatment planning, and interventions to reduce risk. This paper addresses the components of this process in the context of the model for therapeutic risk management of the suicidal patient developed at the Veterans Integrated Service Network (VISN) 19 Mental Illness Research, Education and Clinical Center by Wortzel et al. PMID:25226200

  11. Mixed direct-iterative methods for boundary integral formulations of continuum dielectric solvation models

    SciTech Connect

    Corcelli, S.A.; Kress, J.D.; Pratt, L.R.

    1995-08-07

    This paper develops and characterizes mixed direct-iterative methods for boundary integral formulations of continuum dielectric solvation models. We give an example, the Ca{sup ++}{hor_ellipsis}Cl{sup {minus}} pair potential of mean force in aqueous solution, for which a direct solution at thermal accuracy is difficult and, thus for which mixed direct-iterative methods seem necessary to obtain the required high resolution. For the simplest such formulations, Gauss-Seidel iteration diverges in rare cases. This difficulty is analyzed by obtaining the eigenvalues and the spectral radius of the non-symmetric iteration matrix. This establishes that those divergences are due to inaccuracies of the asymptotic approximations used in evaluation of the matrix elements corresponding to accidental close encounters of boundary elements on different atomic spheres. The spectral radii are then greater than one for those diverging cases. This problem is cured by checking for boundary element pairs closer than the typical spatial extent of the boundary elements and for those cases performing an ``in-line`` Monte Carlo integration to evaluate the required matrix elements. These difficulties are not expected and have not been observed for the thoroughly coarsened equations obtained when only a direct solution is sought. Finally, we give an example application of hybrid quantum-classical methods to deprotonation of orthosilicic acid in water.

  12. A multibody motorcycle model with rigid-ring tyres: formulation and validation

    NASA Astrophysics Data System (ADS)

    Leonelli, Luca; Mancinelli, Nicolò

    2015-06-01

    The aim of this paper is the development and validation of a three-dimensional multibody motorcycle model including a rigid-ring tyre model, taking into account both the slopes and elevation of the road surface. In order to achieve accurate assessment of ride and handling performances of a road racing motorcycle, a tyre model capable of reproducing the dynamic response to actual road excitation is required. While a number of vehicle models with such feature are available for car application, the extension to the motorcycle modelling has not been addressed yet. To do so, a novel parametrisation for the general motorcycle kinematics is proposed, using a mixed reference point and relative coordinates approach. The resulting description, developed in terms of dependent coordinates, makes it possible to include the rigid-ring kinematics as well as road elevation and slopes, without affecting computational efficiency. The equations of motion for the whole multibody system are derived symbolically and the constraint equations arising from the dependent coordinate formulation are handled using the position and velocity vector projection technique. The resulting system of equations is integrated in time domain using a standard ordinary differential equation (ODE) algorithm. Finally, the model is validated with respect to experimentally measured data in both time and frequency domains.

  13. Plan, formulate, and discuss a NASTRAN finite element model of the UH-60A helicopter airframe

    NASA Technical Reports Server (NTRS)

    Dinyovszky, P.; Twomey, W. J.

    1990-01-01

    Under a rotorcraft structural dynamics program sponsored by the NASA Langley Research Center, Sikorsky Aircraft, together with the other major helicopter airframe manufacturers, is engaged in a study to improve the use of finite element analysis to predict the dynamic behavior of helicopter airframes. This program, which was designated DAMVIBS (Design Analysis Methods for VIBrationS), includes activities in the areas of: planning, creating, and documenting finite element models of helicopter airframes; the performance of ground vibration tests; and the correlation of test and analysis. The work performed at Sikorsky Aircraft for planning, creating, and documenting a finite element model of the UH-60A BLACK HAWK helicopter airframe is summarized. A complete description of the components of the helicopter which are to be represented in the model is presented and includes: the structural arrangement, the identification of primary and secondary structure, the components of the drive and power trains, and the attachment of large weight items to the structure. Also presented are the techniques which were used to formulate the structural finite element model for static analysis, for forming the mass and vibration models for dynamic analysis, and the procedures which were used to check out and verify the integrity of the model. Initial predictions for the vibration modes for the helicopter are included.

  14. A re-formulation of generalized linear mixed models to fit family data in genetic association studies

    PubMed Central

    Wang, Tao; He, Peng; Ahn, Kwang Woo; Wang, Xujing; Ghosh, Soumitra; Laud, Purushottam

    2015-01-01

    The generalized linear mixed model (GLMM) is a useful tool for modeling genetic correlation among family data in genetic association studies. However, when dealing with families of varied sizes and diverse genetic relatedness, the GLMM has a special correlation structure which often makes it difficult to be specified using standard statistical software. In this study, we propose a Cholesky decomposition based re-formulation of the GLMM so that the re-formulated GLMM can be specified conveniently via “proc nlmixed” and “proc glimmix” in SAS, or OpenBUGS via R package BRugs. Performances of these procedures in fitting the re-formulated GLMM are examined through simulation studies. We also apply this re-formulated GLMM to analyze a real data set from Type 1 Diabetes Genetics Consortium (T1DGC). PMID:25873936

  15. Physicochemical processes and the formulation of dosimetry models. [Transport and absorption of ozone and nitrogen dioxide in the respiratory tract

    SciTech Connect

    Overton, J.H. Jr.

    1984-01-01

    The major physical and chemical processes involved in the transport and absorption of O/sub 3/ or NO/sub 2/ in the lower respiratory tract are discussed. This included the development of respiratory tract models, flow patterns, and transport in tube networks, the mucous, surfactant, and tissue layers, and chemical reactions and transport of O/sub 3/ or NO/sub 2/ within these layers. Descriptions of the individual processes are simplified and integrated to illustrate the formulation of dosimetry models. Data from a dosimetry model, formulated from the concepts discussed, are used to illustrate the types of information obtained by modeling. 31 references.

  16. In vitro evaluation of the antifungal efficacy of poloxamer 407-based formulations in an infected nail plate model.

    PubMed

    Täuber, Anja; Müller-Goymann, Christel C

    2016-05-30

    The in vitro efficacy of poloxamer 407-based formulations with antifungal ciclopirox olamine has been analysed in an infected nail plate model. As artificial nail plates, keratin films made of human hair keratin and slices from bovine hooves have been utilised. Several poloxamer 407-based formulations with 1 % active ingredient indicated complete growth inhibition of the dermatophyte fungus Trichophyton rubrum after 6days of incubation. PMID:26992819

  17. Mathematical Model-Based Accelerated Development of Extended-release Metformin Hydrochloride Tablet Formulation.

    PubMed

    Chen, W; Desai, D; Good, D; Crison, J; Timmins, P; Paruchuri, S; Wang, J; Ha, K

    2016-08-01

    A computational fluid dynamic (CFD) model was developed to predict metformin release from a hydroxypropylmethylcellulose (HPMC) matrix-based extended-release formulation that took into consideration the physical and chemical properties of the drug substance, composition, as well as size and shape of the tablet. New high dose strength (1000 mg) tablet geometry was selected based on the surface area/volume (SA/V) approach advocated by Lapidus/Lordi/Reynold to obtain the desired equivalent metformin release kinetics. Maintaining a similar SA/V ratio across all extended-release metformin hydrochloride (Met XR) tablet strengths that had different geometries provided similar simulations of dissolution behavior. Experimental dissolution profiles of three lots of high-strength tablets agreed with the simulated release kinetics. Additionally, a pharmacokinetic absorption model was developed using GastroPlus™ software and known physicochemical, pharmacokinetic, and in vitro dissolution properties of metformin to predict the clinical exposure of the new high strength (1000 mg) tablet prior to conducting a human clinical bioequivalence study. In vitro metformin release kinetics were utilized in the absorption model to predict exposures in humans for new 1000-mg Met XR tablets, and the absorption model correctly projected equivalent in vivo exposure across all dose strengths. A clinical bioequivalence study was pursued based on the combined modeling results and demonstrated equivalent exposure as predicted by the simulations. PMID:26729531

  18. An Improved Experimental Model of Hemorrhoids in Rats: Evaluation of Antihemorrhoidal Activity of an Herbal Formulation

    PubMed Central

    Azeemuddin, Mohammed; Viswanatha, Gollapalle Lakshminarayanashastry; Thippeswamy, Agadi HireMath; Baig, Mirza Rizwan; Kavya, Kethaganahalli Jayaramaiah; Patki, Pralhad Sadashiv; Shyam, Ramakrishnan

    2014-01-01

    Objective. To improve the existing experimental model of croton oil-induced hemorrhoids in rats by using Evans Blue (EB) dye extravasation technique. Further, an herbal formulation (Pilex) was evaluated for its antihemorrhoidal activity in this model. Methods. Two sets of experiments were carried out: first to improve the experimental model and to validate the same using Pilex and second to evaluate the effect of Pilex on cytoarchitecture of rectoanal tissue in croton oil-induced hemorrhoids. In both sets, hemorrhoids were induced to all the animals, except normal controls, by applying croton oil via rectoanal region and the effect of Pilex ointment (PO), Pilex granules (PG), and combination of PG and PO was evaluated. In the first set, extravasation of EB dye, TNF-α, IL-6, and rectoanal coefficient (RAC) was determined. In the second set, severity of score, RAC, and histopathology were evaluated. Results. The elevated levels of TNF-α, IL-6, and extravasations of EB dye were decreased with the Pilex treatment. The cytoarchitecture of rectoanal portion of the animals treated with Pilex was near to normal. Conclusion. The improved experimental model of hemorrhoid is useful in quantifying the inflammatory exudates and extent of inflammation. In this improved experimental model Pilex showed antihemorrhoidal activity, which further validates its clinical usage. PMID:25006493

  19. Formulation and computational aspects of plasticity and damage models with application to quasi-brittle materials

    SciTech Connect

    Chen, Z.; Schreyer, H.L.

    1995-09-01

    The response of underground structures and transportation facilities under various external loadings and environments is critical for human safety as well as environmental protection. Since quasi-brittle materials such as concrete and rock are commonly used for underground construction, the constitutive modeling of these engineering materials, including post-limit behaviors, is one of the most important aspects in safety assessment. From experimental, theoretical, and computational points of view, this report considers the constitutive modeling of quasi-brittle materials in general and concentrates on concrete in particular. Based on the internal variable theory of thermodynamics, the general formulations of plasticity and damage models are given to simulate two distinct modes of microstructural changes, inelastic flow and degradation of material strength and stiffness, that identify the phenomenological nonlinear behaviors of quasi-brittle materials. The computational aspects of plasticity and damage models are explored with respect to their effects on structural analyses. Specific constitutive models are then developed in a systematic manner according to the degree of completeness. A comprehensive literature survey is made to provide the up-to-date information on prediction of structural failures, which can serve as a reference for future research.

  20. Empirical modeling of the fine particle fraction for carrier-based pulmonary delivery formulations

    PubMed Central

    Pacławski, Adam; Szlęk, Jakub; Lau, Raymond; Jachowicz, Renata; Mendyk, Aleksander

    2015-01-01

    In vitro study of the deposition of drug particles is commonly used during development of formulations for pulmonary delivery. The assay is demanding, complex, and depends on: properties of the drug and carrier particles, including size, surface characteristics, and shape; interactions between the drug and carrier particles and assay conditions, including flow rate, type of inhaler, and impactor. The aerodynamic properties of an aerosol are measured in vitro using impactors and in most cases are presented as the fine particle fraction, which is a mass percentage of drug particles with an aerodynamic diameter below 5 μm. In the present study, a model in the form of a mathematical equation was developed for prediction of the fine particle fraction. The feature selection was performed using the R-environment package “fscaret”. The input vector was reduced from a total of 135 independent variables to 28. During the modeling stage, techniques like artificial neural networks, genetic programming, rule-based systems, and fuzzy logic systems were used. The 10-fold cross-validation technique was used to assess the generalization ability of the models created. The model obtained had good predictive ability, which was confirmed by a root-mean-square error and normalized root-mean-square error of 4.9 and 11%, respectively. Moreover, validation of the model using external experimental data was performed, and resulted in a root-mean-square error and normalized root-mean-square error of 3.8 and 8.6%, respectively. PMID:25653522

  1. Integral formulation of shallow-water equations with anisotropic porosity for urban flood modeling

    NASA Astrophysics Data System (ADS)

    Sanders, Brett F.; Schubert, Jochen E.; Gallegos, Humberto A.

    2008-11-01

    SummaryAn integral form of the shallow-water equations suitable for urban flood modeling is derived by applying Reynolds transport theorem to a finite control volume encompassing buildings on a flood plain. The effect of buildings on storage and conveyance is modeled with a binary density function i(x,y) that equals unity when (x,y) corresponds to a void, and nil otherwise, and can be measured using remote sensing data such as classified aerial imagery; the effect of buildings on flow resistance is modeled with a drag formulation. Discrete equations are obtained by applying the integral equations to a computational cell and adopting a Godunov-type, piecewise linear distribution of flow variables. The discrete equations include a volumetric porosity ϕ that represents the integral of i over the cell, normalized by the cell area, and an areal porosity ψ that represents the integral of i over an edge of the mesh, normalized by the edge length. The latter is directionally dependent which introduces anisotropy to the shallow-water equations and captures sub-grid preferential flow directions which occur in urban settings due to asymmetric building shapes and spacings and the alignment of buildings along streets. A important implication is that model predictions are necessarily grid dependent; therefore, a mesh design strategy is proposed. First- and second-order accurate numerical methods are presented to solve the discrete equations, and applications are shown for verification and validation purposes including the ability of the model to resolve preferential flow directions.

  2. Non Linear Programming (NLP) formulation for quantitative modeling of protein signal transduction pathways.

    PubMed

    Mitsos, Alexander; Melas, Ioannis N; Morris, Melody K; Saez-Rodriguez, Julio; Lauffenburger, Douglas A; Alexopoulos, Leonidas G

    2012-01-01

    Modeling of signal transduction pathways plays a major role in understanding cells' function and predicting cellular response. Mathematical formalisms based on a logic formalism are relatively simple but can describe how signals propagate from one protein to the next and have led to the construction of models that simulate the cells response to environmental or other perturbations. Constrained fuzzy logic was recently introduced to train models to cell specific data to result in quantitative pathway models of the specific cellular behavior. There are two major issues in this pathway optimization: i) excessive CPU time requirements and ii) loosely constrained optimization problem due to lack of data with respect to large signaling pathways. Herein, we address both issues: the former by reformulating the pathway optimization as a regular nonlinear optimization problem; and the latter by enhanced algorithms to pre/post-process the signaling network to remove parts that cannot be identified given the experimental conditions. As a case study, we tackle the construction of cell type specific pathways in normal and transformed hepatocytes using medium and large-scale functional phosphoproteomic datasets. The proposed Non Linear Programming (NLP) formulation allows for fast optimization of signaling topologies by combining the versatile nature of logic modeling with state of the art optimization algorithms. PMID:23226239

  3. A novel formulation for scratch-based wear modelling in total hip arthroplasty.

    PubMed

    Kruger, Karen M; Tikekar, Nishant M; Heiner, Anneliese D; Baer, Thomas E; Lannutti, John J; Callaghan, John J; Brown, Thomas D

    2014-01-01

    Damage to the femoral head in total hip arthroplasty often takes the form of discrete scratches, which can lead to dramatic wear acceleration of the polyethylene (PE) liner. Here, a novel formulation is reported for finite element (FE) analysis of wear acceleration due to scratch damage. A diffused-light photography technique was used to globally locate areas of damage, providing guidance for usage of high-magnification optical profilometry to determine individual scratch morphology. This multiscale image combination allowed comprehensive input of scratch-based damage patterns to an FE Archard wear model, to determine the wear acceleration associated with specific retrieval femoral heads. The wear algorithm imposed correspondingly elevated wear factors on areas of PE incrementally overpassed by individual scratches. Physical validation was provided by agreement with experimental data for custom-ruled scratch patterns. Illustrative wear acceleration results are presented for four retrieval femoral heads. PMID:23305334

  4. A Novel Formulation for Scratch-Based Wear Modeling in Total Hip Arthroplasty

    PubMed Central

    Kruger, Karen M.; Tikekar, Nishant M.; Heiner, Anneliese D.; Baer, Thomas E.; Lannutti, John J.; Callaghan, John J.; Brown, Thomas D.

    2013-01-01

    Damage to the femoral head in total hip arthroplasty often takes the form of discrete scratches, which can lead to dramatic wear acceleration of the polyethylene (PE) liner. Here, a novel formulation is reported for finite element analysis of wear acceleration due to scratch damage. A diffused-light photography technique was used to globally locate areas of damage, providing guidance for usage of high-magnification optical profilometry to determine individual scratch morphology. This multiscale image combination allowed comprehensive input of scratch-based damage patterns to a finite element (FE) Archard wear model, to determine the wear acceleration associated with specific retrieval femoral heads. The wear algorithm imposed correspondingly elevated wear factors on areas of PE incrementally overpassed by individual scratches. Physical validation was provided by agreement with experimental data for custom-ruled scratch patterns. Illustrative wear acceleration results are presented for four retrieval femoral heads. PMID:23305334

  5. Effects of Orange Juice Formulation on Prebiotic Functionality Using an In Vitro Colonic Model System

    PubMed Central

    Costabile, Adele; Walton, Gemma E.; Tzortzis, George; Vulevic, Jelena; Charalampopoulos, Dimitris; Gibson, Glenn R.

    2015-01-01

    A three-stage continuous fermentative colonic model system was used to monitor in vitro the effect of different orange juice formulations on prebiotic activity. Three different juices with and without Bimuno, a GOS mixture containing galactooligosaccharides (B-GOS) were assessed in terms of their ability to induce a bifidogenic microbiota. The recipe development was based on incorporating 2.75g B-GOS into a 250 ml serving of juice (65°Brix of concentrate juice). Alongside the production of B-GOS juice, a control juice – orange juice without any additional Bimuno and a positive control juice, containing all the components of Bimuno (glucose, galactose and lactose) in the same relative proportions with the exception of B-GOS were developed. Ion Exchange Chromotography analysis was used to test the maintenance of bimuno components after the production process. Data showed that sterilisation had no significant effect on concentration of B-GOS and simple sugars. The three juice formulations were digested under conditions resembling the gastric and small intestinal environments. Main bacterial groups of the faecal microbiota were evaluated throughout the colonic model study using 16S rRNA-based fluorescence in situ hybridization (FISH). Potential effects of supplementation of the juices on microbial metabolism were studied measuring short chain fatty acids (SCFAs) using gas chromatography. Furthermore, B-GOS juices showed positive modulations of the microbiota composition and metabolic activity. In particular, numbers of faecal bifidobacteria and lactobacilli were significantly higher when B-GOS juice was fermented compared to controls. Furthermore, fermentation of B-GOS juice resulted in an increase in Roseburia subcluster and concomitantly increased butyrate production, which is of potential benefit to the host. In conclusion, this study has shown B-GOS within orange juice can have a beneficial effect on the fecal microbiota. PMID:25807417

  6. Effects of orange juice formulation on prebiotic functionality using an in vitro colonic model system.

    PubMed

    Costabile, Adele; Walton, Gemma E; Tzortzis, George; Vulevic, Jelena; Charalampopoulos, Dimitris; Gibson, Glenn R

    2015-01-01

    A three-stage continuous fermentative colonic model system was used to monitor in vitro the effect of different orange juice formulations on prebiotic activity. Three different juices with and without Bimuno, a GOS mixture containing galactooligosaccharides (B-GOS) were assessed in terms of their ability to induce a bifidogenic microbiota. The recipe development was based on incorporating 2.75g B-GOS into a 250 ml serving of juice (65°Brix of concentrate juice). Alongside the production of B-GOS juice, a control juice--orange juice without any additional Bimuno and a positive control juice, containing all the components of Bimuno (glucose, galactose and lactose) in the same relative proportions with the exception of B-GOS were developed. Ion Exchange Chromotography analysis was used to test the maintenance of bimuno components after the production process. Data showed that sterilisation had no significant effect on concentration of B-GOS and simple sugars. The three juice formulations were digested under conditions resembling the gastric and small intestinal environments. Main bacterial groups of the faecal microbiota were evaluated throughout the colonic model study using 16S rRNA-based fluorescence in situ hybridization (FISH). Potential effects of supplementation of the juices on microbial metabolism were studied measuring short chain fatty acids (SCFAs) using gas chromatography. Furthermore, B-GOS juices showed positive modulations of the microbiota composition and metabolic activity. In particular, numbers of faecal bifidobacteria and lactobacilli were significantly higher when B-GOS juice was fermented compared to controls. Furthermore, fermentation of B-GOS juice resulted in an increase in Roseburia subcluster and concomitantly increased butyrate production, which is of potential benefit to the host. In conclusion, this study has shown B-GOS within orange juice can have a beneficial effect on the fecal microbiota. PMID:25807417

  7. Development of self-lubricating coatings via cold spray process: Feedstock formulation and deformation modeling

    NASA Astrophysics Data System (ADS)

    Aggarwal, Gaurav

    Because of their low density, high specific strength and high stiffness, titanium alloys are one of the prime candidates for structural application often requiring specific tribological properties. However, their relatively high friction coefficients and low wear resistance are limiting their application over a wider temperature range. Various coatings deposited with technologies like high velocity oxy flame (HVOF), detonation gun (DGun), electron beam physical vapor deposition (EB-PVD), etc., can improve wear performance and decrease corrosion damage. These technologies require high processing temperatures precluding the integration of thermally vulnerable lubricants. This research looks at a relatively new coating process called Cold Spray for self-lubricating coatings on Ti-6Al-4V alloys. Cold Spray can produce coatings without significant heating of the sprayed powder or substrate. The particles are in solid state as they hit the substrate, and the formation of coatings occurs mainly due to the kinetic energy of the particles. Therefore, the impact velocity plays an important role. Below a critical value, the particles can cause densification and abrasion of the substrate. The focus of this study is to design composite coatings for the cold spray process and determination of the critical velocity through finite element modeling. Different powders and feedstock formulation techniques are discussed in order to find an optimum formulation for self-lubricating coatings. A composite powder (Ni coated hBN) was found to be the best candidate for the feedstock. The deformation of composite particles upon impact on the substrate was modeled and compared to the experiments. A number of approaches involving different modeling platforms, particle-substrate geometries, and material models have been tried. This work presents the results of ANSYS (version 10.0) analysis using an axisymmetric model of the particle impact. Stress and strain distributions in the particle

  8. Evaluation of novel lipid based formulation of β-Artemether and Lumefantrine in murine malaria model.

    PubMed

    Patil, Sushant; Suryavanshi, Shital; Pathak, Sulabha; Sharma, Shobhona; Patravale, Vandana

    2013-10-15

    The present investigation aims at formulating lipid based drug delivery system of β-Artemether and Lumefantrine and comparative pharmacological evaluation with innovator formulation. Commercial modified oil and indigenous natural fatty acids comprised the oily phase in developing lipidic formulation of β-Artemether and Lumefantrine. The developed system was characterized for mean globule size, stability by freeze thaw cycles, and birefringence. Developed formulation and innovator formulation were compared for their in vivo anti-malarial activity at different dose levels in male Swiss mice, infected with lethal ANKA strain of Plasmodium berghei. The percent parasitemia, activity against time and animal survival period were examined. On fourth day of antimalarial studies, at normal and ½ dose levels, formulations revealed zero percent parasitemia while control showed 33.92±6.00% parasitemia. At 1/10 dose level, developed and innovator formulations revealed zero percent parasitemia upto 11th day, however, three mice from innovator formulation demonstrated recrudescence after 12th day. Both the formulations at normal dose and ½ dose levels showed 100% activity and survival whereas at 1/10 dose level, innovator formulation showed, 62.5% survival. The developed lipidic system of β-Artemether and Lumefantrine exhibited excellent antimalarial activity with 100% survival. PMID:23886650

  9. The VOL-CALPUFF model for atmospheric ash dispersal: 1. Approach and physical formulation

    NASA Astrophysics Data System (ADS)

    Barsotti, S.; Neri, A.; Scire, J. S.

    2008-03-01

    We present a new modeling tool, named VOL-CALPUFF, that is able to simulate the transient and three-dimensional transport and deposition of volcanic ash under the action of realistic meteorological and volcanological conditions throughout eruption duration. The new model derives from the CALPUFF System, a software program widely used in environmental applications of pollutant dispersion, that describes the dispersal process in both the proximal and distal regions and also in the presence of complex orography. The main novel feature of the model is its capability of coupling a Eulerian description of plume rise with a Lagrangian representation of ash dispersal described as a series of diffusing packets of particles or puffs. The model is also able to describe the multiparticle nature of the mixture as well as the tilting effects of the plume due to wind action. The dispersal dynamics and ash deposition are described by using refined orography-corrected meteorological data with a spatial resolution up to 1 km or less and a temporal step of 1 h. The modeling approach also keeps the execution time to a few minutes on common PCs, thus making VOL-CALPUFF a possible tool for the production of ash dispersal forecasts for hazard assessment. Besides the model formulation, this paper presents the type of outcomes produced by VOL-CALPUFF, shows the effect of main model parameters on results, and also anticipates the fundamental control of atmospheric conditions on the ash dispersal processes. In the companion paper, Barsotti and Neri present a first thorough application of VOL-CALPUFF to the simulation of a weak plume at Mount Etna (Italy) with the specific aim of comparing model predictions with independent observations.

  10. Formulation of the Multi-Hit Model With a Non-Poisson Distribution of Hits

    SciTech Connect

    Vassiliev, Oleg N.

    2012-07-15

    Purpose: We proposed a formulation of the multi-hit single-target model in which the Poisson distribution of hits was replaced by a combination of two distributions: one for the number of particles entering the target and one for the number of hits a particle entering the target produces. Such an approach reflects the fact that radiation damage is a result of two different random processes: particle emission by a radiation source and interaction of particles with matter inside the target. Methods and Materials: Poisson distribution is well justified for the first of the two processes. The second distribution depends on how a hit is defined. To test our approach, we assumed that the second distribution was also a Poisson distribution. The two distributions combined resulted in a non-Poisson distribution. We tested the proposed model by comparing it with previously reported data for DNA single- and double-strand breaks induced by protons and electrons, for survival of a range of cell lines, and variation of the initial slopes of survival curves with radiation quality for heavy-ion beams. Results: Analysis of cell survival equations for this new model showed that they had realistic properties overall, such as the initial and high-dose slopes of survival curves, the shoulder, and relative biological effectiveness (RBE) In most cases tested, a better fit of survival curves was achieved with the new model than with the linear-quadratic model. The results also suggested that the proposed approach may extend the multi-hit model beyond its traditional role in analysis of survival curves to predicting effects of radiation quality and analysis of DNA strand breaks. Conclusions: Our model, although conceptually simple, performed well in all tests. The model was able to consistently fit data for both cell survival and DNA single- and double-strand breaks. It correctly predicted the dependence of radiation effects on parameters of radiation quality.

  11. Stochastic modelling of landfill leachate and biogas production incorporating waste heterogeneity. Model formulation and uncertainty analysis.

    PubMed

    Zacharof, A I; Butler, A P

    2004-01-01

    A mathematical model simulating the hydrological and biochemical processes occurring in landfilled waste is presented and demonstrated. The model combines biochemical and hydrological models into an integrated representation of the landfill environment. Waste decomposition is modelled using traditional biochemical waste decomposition pathways combined with a simplified methodology for representing the rate of decomposition. Water flow through the waste is represented using a statistical velocity model capable of representing the effects of waste heterogeneity on leachate flow through the waste. Given the limitations in data capture from landfill sites, significant emphasis is placed on improving parameter identification and reducing parameter requirements. A sensitivity analysis is performed, highlighting the model's response to changes in input variables. A model test run is also presented, demonstrating the model capabilities. A parameter perturbation model sensitivity analysis was also performed. This has been able to show that although the model is sensitive to certain key parameters, its overall intuitive response provides a good basis for making reasonable predictions of the future state of the landfill system. Finally, due to the high uncertainty associated with landfill data, a tool for handling input data uncertainty is incorporated in the model's structure. It is concluded that the model can be used as a reasonable tool for modelling landfill processes and that further work should be undertaken to assess the model's performance. PMID:15120429

  12. A revised land surface parameterization (SiB2) for atmospheric GCMs. Part I: Model formulation

    SciTech Connect

    Sellers, P.J.; Collatz, G.J.

    1996-04-01

    The formulation of a revised land surface parameterization for use within atmospheric general circulation models (GCMs) is presented. The model (SiB2) incorporates several significant improvements over the first version of the Simple Biosphere model (SiB) described in Sellers et al. The improvements can be summarized as follows: (1) incorporation of a realistic canopy photosynthesis-conductance model to describe the simultaneous transfer of CO{sub 2} and water vapor into and out of the vegetation, respectively; (2) use of satellite data, as described in a companion paper, Part II, to describe the vegetation phenology; (3) modification of the hydrological submodel to give better descriptions of baseflows and a more reliable calculation of interlayer exchanges within the soil profile; (4) incorporation of a {open_quotes}patchy{close_quotes} snowmelt treatment, which prevents rapid thermal and surface reflectance transitions when the area-zveraged snow cover is low and decreasing. To accommodate the changes in (1) and (2) above, the original two-layer vegetation canopy structure of SiB1 has been reduced to a single layer in SiB2. The use of satellite data in SiB2 and the performance of SiB2 when coupled to a GCM are described in the two companion papers. 68 refs., 7 figs., 4 tabs.

  13. Dynamic formulation of thickened flame model for LES of premixed turbulent combustion.

    NASA Astrophysics Data System (ADS)

    Meneveau, C.; Nottin, C.; Veynante, D.

    2000-11-01

    As demonstrated in Colin et al. (Phys. Fluids 12, p. 1843, 2000) the thickened flame model for LES of premixed combustion (TFLES) has a number of attractive features such as correct asymptotics in the limit of DNS, in the case of a thickened laminar, steady flame, etc.. For the general case of turbulent, unsteady and curved, premixed flames, the model requires empirical parameters to be specified. With the aim of decreasing the dependence on empirical parameters, the dynamic procedure is applied to this problem. We find that the traditional application of the Germano identity, which seeks undetermined multiplicative model coefficients, fails because of a trivial cancellation of the coefficients when inserted in the Germano identity. We suggest that this is a general problem when applying the dynamic model to phenomena that occur at very disparate length-scales (here the true reaction occurs in a region which is typically much thinner than the LES grid-size). On the other hand, we find that the dynamic procedure is well-posed when searching for unknown scaling exponents (instead of coefficients). A new power-law formulation of dynamic TFLES is developed, and tested using a fully compressible, sixth-order finite-difference code (NTMIX). Applications to several cases are discussed: (a) 1-D laminar flame, (b) laminar flame-vortex interaction, and (c) flame propagation through 2-D decaying isotropic turbulence.

  14. Simulation of reactive nanolaminates using reduced models: III. Ingredients for a general multidimensional formulation

    SciTech Connect

    Salloum, Maher; Knio, Omar M.

    2010-06-15

    A transient multidimensional reduced model is constructed for the simulation of reaction fronts in Ni/Al multilayers. The formulation is based on the generalization of earlier methodologies developed for quasi-1D axial and normal propagation, specifically by adapting the reduced formalism for atomic mixing and heat release. This approach enables us to focus on resolving the thermal front structure, whose evolution is governed by thermal diffusion and heat release. A mixed integration scheme is used for this purpose, combining an extended-stability, Runge-Kutta-Chebychev (RKC) integration of the diffusion term with exact treatment of the chemical source term. Thus, a detailed description of atomic mixing within individual layers is avoided, which enables transient modeling of the reduced equations of motion in multiple dimensions. Two-dimensional simulations are first conducted of front propagation in composites combining two bilayer periods. Results are compared with the experimental measurements of Knepper et al., which reveal that the reaction velocity can depend significantly on layering frequency. The comparison indicates that, using a concentration-dependent conductivity model, the transient 2D computations can reasonably reproduce the experimental behavior. Additional tests are performed based on 3D computations of surface initiated reactions. Comparison of computed predictions with laser ignition measurements indicates that the computations provide reasonable estimates of ignition thresholds. A detailed discussion is finally provided of potential generalizations and associated hurdles. (author)

  15. A methodology for formulating a minimal uncertainty model for robust control system design and analysis

    NASA Technical Reports Server (NTRS)

    Belcastro, Christine M.; Chang, B.-C.; Fischl, Robert

    1989-01-01

    In the design and analysis of robust control systems for uncertain plants, the technique of formulating what is termed an M-delta model has become widely accepted and applied in the robust control literature. The M represents the transfer function matrix M(s) of the nominal system, and delta represents an uncertainty matrix acting on M(s). The uncertainty can arise from various sources, such as structured uncertainty from parameter variations or multiple unstructured uncertainties from unmodeled dynamics and other neglected phenomena. In general, delta is a block diagonal matrix, and for real parameter variations the diagonal elements are real. As stated in the literature, this structure can always be formed for any linear interconnection of inputs, outputs, transfer functions, parameter variations, and perturbations. However, very little of the literature addresses methods for obtaining this structure, and none of this literature addresses a general methodology for obtaining a minimal M-delta model for a wide class of uncertainty. Since have a delta matrix of minimum order would improve the efficiency of structured singular value (or multivariable stability margin) computations, a method of obtaining a minimal M-delta model would be useful. A generalized method of obtaining a minimal M-delta structure for systems with real parameter variations is given.

  16. The integrated Earth System Model (iESM): formulation and functionality

    DOE PAGESBeta

    Collins, W. D.; Craig, A. P.; Truesdale, J. E.; Di Vittorio, A. V.; Jones, A. D.; Bond-Lamberty, B.; Calvin, K. V.; Edmonds, J. A.; Kim, S. H.; Thomson, A. M.; et al

    2015-01-21

    The integrated Earth System Model (iESM) has been developed as a new tool for projecting the joint human/climate system. The iESM is based upon coupling an Integrated Assessment Model (IAM) and an Earth System Model (ESM) into a common modeling infrastructure. IAMs are the primary tool for describing the human–Earth system, including the sources of global greenhouse gases (GHGs) and short-lived species, land use and land cover change, and other resource-related drivers of anthropogenic climate change. ESMs are the primary scientific tools for examining the physical, chemical, and biogeochemical impacts of human-induced changes to the climate system. The iESM projectmore » integrates the economic and human dimension modeling of an IAM and a fully coupled ESM within a single simulation system while maintaining the separability of each model if needed. Both IAM and ESM codes are developed and used by large communities and have been extensively applied in recent national and international climate assessments. By introducing heretofore-omitted feedbacks between natural and societal drivers, we can improve scientific understanding of the human–Earth system dynamics. Potential applications include studies of the interactions and feedbacks leading to the timing, scale, and geographic distribution of emissions trajectories and other human influences, corresponding climate effects, and the subsequent impacts of a changing climate on human and natural systems. This paper describes the formulation, requirements, implementation, testing, and resulting functionality of the first version of the iESM released to the global climate community.« less

  17. The integrated Earth System Model (iESM): formulation and functionality

    NASA Astrophysics Data System (ADS)

    Collins, W. D.; Craig, A. P.; Truesdale, J. E.; Di Vittorio, A. V.; Jones, A. D.; Bond-Lamberty, B.; Calvin, K. V.; Edmonds, J. A.; Kim, S. H.; Thomson, A. M.; Patel, P.; Zhou, Y.; Mao, J.; Shi, X.; Thornton, P. E.; Chini, L. P.; Hurtt, G. C.

    2015-01-01

    The integrated Earth System Model (iESM) has been developed as a new tool for projecting the joint human/climate system. The iESM is based upon coupling an Integrated Assessment Model (IAM) and an Earth System Model (ESM) into a common modeling infrastructure. IAMs are the primary tool for describing the human-Earth system, including the sources of global greenhouse gases (GHGs) and short-lived species, land use and land cover change, and other resource-related drivers of anthropogenic climate change. ESMs are the primary scientific tools for examining the physical, chemical, and biogeochemical impacts of human-induced changes to the climate system. The iESM project integrates the economic and human dimension modeling of an IAM and a fully coupled ESM within a single simulation system while maintaining the separability of each model if needed. Both IAM and ESM codes are developed and used by large communities and have been extensively applied in recent national and international climate assessments. By introducing heretofore-omitted feedbacks between natural and societal drivers, we can improve scientific understanding of the human-Earth system dynamics. Potential applications include studies of the interactions and feedbacks leading to the timing, scale, and geographic distribution of emissions trajectories and other human influences, corresponding climate effects, and the subsequent impacts of a changing climate on human and natural systems. This paper describes the formulation, requirements, implementation, testing, and resulting functionality of the first version of the iESM released to the global climate community.

  18. Formulation of consumables management models. Development approach for the mission planning processor working model

    NASA Technical Reports Server (NTRS)

    Connelly, L. C.

    1977-01-01

    The mission planning processor is a user oriented tool for consumables management and is part of the total consumables subsystem management concept. The approach to be used in developing a working model of the mission planning processor is documented. The approach includes top-down design, structured programming techniques, and application of NASA approved software development standards. This development approach: (1) promotes cost effective software development, (2) enhances the quality and reliability of the working model, (3) encourages the sharing of the working model through a standard approach, and (4) promotes portability of the working model to other computer systems.

  19. Statistical multifragmentation model with discretized energy and the generalized Fermi breakup: Formulation of the model

    NASA Astrophysics Data System (ADS)

    Souza, S. R.; Carlson, B. V.; Donangelo, R.; Lynch, W. G.; Tsang, M. B.

    2013-07-01

    The generalized Fermi breakup model, recently demonstrated to be formally equivalent to the statistical multifragmentation model, if the contribution of excited states is included in the state densities of the former, is implemented. Because this treatment requires application of the statistical multifragmentation model repeatedly on hot fragments until they have decayed to their ground states, it becomes extremely computationally demanding, making its application to the systems of interest extremely difficult. Based on exact recursion formulas previously developed by Chase and Mekjian to calculate statistical weights very efficiently, we present an implementation which is efficient enough to allow it to be applied to large systems at high excitation energies. Comparison with the gemini++ sequential decay code and the Weisskopf-Ewing evaporation model shows that the predictions obtained with our treatment are fairly similar to those obtained with these more traditional models.

  20. Improved Stability of a Model IgG3 by DoE-Based Evaluation of Buffer Formulations

    PubMed Central

    Chavez, Brittany K.; Agarabi, Cyrus D.; Read, Erik K.; Boyne II, Michael T.; Khan, Mansoor A.; Brorson, Kurt A.

    2016-01-01

    Formulating appropriate storage conditions for biopharmaceutical proteins is essential for ensuring their stability and thereby their purity, potency, and safety over their shelf-life. Using a model murine IgG3 produced in a bioreactor system, multiple formulation compositions were systematically explored in a DoE design to optimize the stability of a challenging antibody formulation worst case. The stability of the antibody in each buffer formulation was assessed by UV/VIS absorbance at 280 nm and 410 nm and size exclusion high performance liquid chromatography (SEC) to determine overall solubility, opalescence, and aggregate formation, respectively. Upon preliminary testing, acetate was eliminated as a potential storage buffer due to significant visible precipitate formation. An additional 24 full factorial DoE was performed that combined the stabilizing effect of arginine with the buffering capacity of histidine. From this final DoE, an optimized formulation of 200 mM arginine, 50 mM histidine, and 100 mM NaCl at a pH of 6.5 was identified to substantially improve stability under long-term storage conditions and after multiple freeze/thaw cycles. Thus, our data highlights the power of DoE based formulation screening approaches even for challenging monoclonal antibody molecules. PMID:27042659

  1. Improved Stability of a Model IgG3 by DoE-Based Evaluation of Buffer Formulations.

    PubMed

    Chavez, Brittany K; Agarabi, Cyrus D; Read, Erik K; Boyne, Michael T; Khan, Mansoor A; Brorson, Kurt A

    2016-01-01

    Formulating appropriate storage conditions for biopharmaceutical proteins is essential for ensuring their stability and thereby their purity, potency, and safety over their shelf-life. Using a model murine IgG3 produced in a bioreactor system, multiple formulation compositions were systematically explored in a DoE design to optimize the stability of a challenging antibody formulation worst case. The stability of the antibody in each buffer formulation was assessed by UV/VIS absorbance at 280 nm and 410 nm and size exclusion high performance liquid chromatography (SEC) to determine overall solubility, opalescence, and aggregate formation, respectively. Upon preliminary testing, acetate was eliminated as a potential storage buffer due to significant visible precipitate formation. An additional 2(4) full factorial DoE was performed that combined the stabilizing effect of arginine with the buffering capacity of histidine. From this final DoE, an optimized formulation of 200 mM arginine, 50 mM histidine, and 100 mM NaCl at a pH of 6.5 was identified to substantially improve stability under long-term storage conditions and after multiple freeze/thaw cycles. Thus, our data highlights the power of DoE based formulation screening approaches even for challenging monoclonal antibody molecules. PMID:27042659

  2. Formulation and quantization of a generalized model related to the chiral Schwinger model

    NASA Astrophysics Data System (ADS)

    Bracken, Paul

    2009-07-01

    A generalized theory which describes fermions interacting with a gauge field is investigated. In 1 + 1 dimensions such a model is equivalent to a theory in which a boson field appears in the Lagrangian density rather than a fermion field. In this form, the Lagrangian density can be diagonalized and then quantized in terms of the transformed fields. The case of the chiral Schwinger model can be obtained from the general model and the physics with respect to the operator form is discussed. It is shown how the theory can be made nonanomalous by means of a Wess-Zumino field.

  3. GFDL's CM2 global coupled climate models. Part I: Formulation and simulation characteristics

    USGS Publications Warehouse

    Delworth, T.L.; Broccoli, A.J.; Rosati, A.; Stouffer, R.J.; Balaji, V.; Beesley, J.A.; Cooke, W.F.; Dixon, K.W.; Dunne, J.; Dunne, K.A.; Durachta, J.W.; Findell, K.L.; Ginoux, P.; Gnanadesikan, A.; Gordon, C.T.; Griffies, S.M.; Gudgel, R.; Harrison, M.J.; Held, I.M.; Hemler, R.S.; Horowitz, L.W.; Klein, S.A.; Knutson, T.R.; Kushner, P.J.; Langenhorst, A.R.; Lee, H.-C.; Lin, S.-J.; Lu, J.; Malyshev, S.L.; Milly, P.C.D.; Ramaswamy, V.; Russell, J.; Schwarzkopf, M.D.; Shevliakova, E.; Sirutis, J.J.; Spelman, M.J.; Stern, W.F.; Winton, M.; Wittenberg, A.T.; Wyman, B.; Zeng, F.; Zhang, R.

    2006-01-01

    The formulation and simulation characteristics of two new global coupled climate models developed at NOAA's Geophysical Fluid Dynamics Laboratory (GFDL) are described. The models were designed to simulate atmospheric and oceanic climate and variability from the diurnal time scale through multicentury climate change, given our computational constraints. In particular, an important goal was to use the same model for both experimental seasonal to interannual forecasting and the study of multicentury global climate change, and this goal has been achieved. Tw o versions of the coupled model are described, called CM2.0 and CM2.1. The versions differ primarily in the dynamical core used in the atmospheric component, along with the cloud tuning and some details of the land and ocean components. For both coupled models, the resolution of the land and atmospheric components is 2?? latitude ?? 2.5?? longitude; the atmospheric model has 24 vertical levels. The ocean resolution is 1?? in latitude and longitude, with meridional resolution equatorward of 30?? becoming progressively finer, such that the meridional resolution is 1/3?? at the equator. There are 50 vertical levels in the ocean, with 22 evenly spaced levels within the top 220 m. The ocean component has poles over North America and Eurasia to avoid polar filtering. Neither coupled model employs flux adjustments. The co ntrol simulations have stable, realistic climates when integrated over multiple centuries. Both models have simulations of ENSO that are substantially improved relative to previous GFDL coupled models. The CM2.0 model has been further evaluated as an ENSO forecast model and has good skill (CM2.1 has not been evaluated as an ENSO forecast model). Generally reduced temperature and salinity biases exist in CM2.1 relative to CM2.0. These reductions are associated with 1) improved simulations of surface wind stress in CM2.1 and associated changes in oceanic gyre circulations; 2) changes in cloud tuning and

  4. Modeling flow in wetlands and underlying aquifers using a discharge potential formulation

    NASA Astrophysics Data System (ADS)

    Gusyev, M. A.; Haitjema, H. M.

    2011-09-01

    SummaryAn accurate assessment of water and nutrient balances in large scale wetland systems such as the Florida Everglades requires conjunctive modeling of surface water flow in wetlands and groundwater flow in underlying aquifers. Earlier work was based on the finite difference code MODFLOW with a special "wetlands package." This model treats the wetland flow as laminar with a very high transmissivity that is proportional to the wetland water depth cubed. However, these MODFLOW solutions appear sensitive to this highly non-linear wetland transmissivity, particularly under conditions of low vegetation density when the model may fail to converge. We propose to formulate the governing differential equation in terms of a discharge potential instead of potentiometric heads as done in MODFLOW, but otherwise using the same assumptions as in its wetlands package. We tested our approach on a few cases of one- and two-dimensional flow, both with a constant and a varying wetland bottom elevation. For the latter the discharge potential represents an irrotational part of the flow field which is combined with a component of the flow field that contains the curl. We found that both the robustness and the accuracy of the solution in terms of potentials was superior to the solution in terms of heads. In some cases the latter solution failed altogether, even for simple one-dimensional flow. We applied our method to model the effects of wetland hydrology on the nutrient redistribution in and near tree islands. We found that the subtle velocity distributions near these tree islands, as resulted from our conjunctive wetlands and groundwater flow solution, could help explain the increased nutrient depositions at these islands, particularly at the head of the islands, where, consequently, most of the vegetation occurs.

  5. Non-spherical source-surface model of the heliosphere: a scalar formulation

    NASA Astrophysics Data System (ADS)

    Schulz, M.

    1997-11-01

    The source-surface method offers an alternative to full MHD simulation of the heliosphere. It entails specification of a surface from which the solar wind flows normally outward along straight lines. Compatibility with MHD results requires this (source) surface to be non-spherical in general and prolate (aligned with the solar dipole axis) in prototypical axisymmetric cases. Mid-latitude features on the source surface thus map to significantly lower latitudes in the heliosphere. The model is usually implemented by deriving the B field (in the region surrounded by the source surface) from a scalar potential formally expanded in spherical harmonics, with coefficients chosen so as to minimize the mean-square tangential component of B over this surface. In the simplified (scalar) version the quantity minimized is instead the variance of the scalar potential over the source surface. The scalar formulation greatly reduces the time required to compute required matrix elements, while imposing essentially the same physical boundary condition as the vector formulation (viz., that the coronal magnetic field be, as nearly as possible, normal to the source surface for continuity with the heliosphere). The source surface proposed for actual application is a surface of constant F equivr-kB , where r is the heliocentric distance and B is the scalar magnitude of the B field produced by currents inside the Sun. Comparison with MHD simulations suggests that kapprox1.4 is a good choice for the adjustable exponent. This value has been shown to map the neutral line on the source surface during Carrington Rotation 1869 (May-June 1993) to a range of latitudes that would have just grazed the position of Ulysses during that month in which sector structure disappeared from Ulysses' magnetometer observations. model has been based

  6. Kernel Density Reconstruction for Lagrangian Photochemical Modelling. Part 1: Model Formulation and Preliminary Tests

    SciTech Connect

    Monforti, F; Vitali, L; Bellasio, R; Bianconi, R

    2006-02-21

    In this paper a new approach to photochemical modeling is investigated and a lagrangian particle model named Photochemical Lagrangian Particle Model (PLPM) is described. Lagrangian particle models are a consolidated tool to deal with the dispersion of pollutants in the atmosphere. Good results have been obtained dealing with inert pollutants. In recent years, a number of pioneering works have shown as Lagrangian models can be of great interest when dealing with photochemistry, provided that special care is given in the reconstruction of chemicals concentration in the atmosphere. Density reconstruction can be performed through the so called ''box counting'' method: an Eulerian grid for chemistry is introduced and density is computed counting particles in each box. In this way one of the main advantages of the Lagrangian approach, the grid independence, is lost. Photochemical reactions are treated in PLPM by means of the complex chemical mechanism SAPRC90 and four density reconstruction methods have been developed, based on the kernel density estimator approach, in order to obtain grid-free accurate concentrations. These methods are all fully grid-free but they differ each other in considering local or global features of the particles distribution, in treating the Cartesian directions separately or together and in being based on receptors or particles positions in space.

  7. Aeroelastic modeling of rotor blades with spanwise variable elastic axis offset: Classic issues revisited and new formulations

    NASA Technical Reports Server (NTRS)

    Bielawa, Richard L.

    1988-01-01

    In response to a systematic methodology assessment program directed to the aeroelastic stability of hingeless helicopter rotor blades, improved basic aeroelastic reformulations and new formulations relating to structural sweep were achieved. Correlational results are presented showing the substantially improved performance of the G400 aeroelastic analysis incorporating these new formulations. The formulations pertain partly to sundry solutions to classic problem areas, relating to dynamic inflow with vortex-ring state operation and basic blade kinematics, but mostly to improved physical modeling of elastic axis offset (structural sweep) in the presence of nonlinear structural twist. Specific issues addressed are an alternate modeling of the delta EI torsional excitation due to compound bending using a force integration approach, and the detailed kinematic representation of an elastically deflected point mass of a beam with both structural sweep and nonlinear twist.

  8. A Simplified Land Model (SLM) for use in cloud-resolving models: Formulation and evaluation

    NASA Astrophysics Data System (ADS)

    Lee, Jungmin M.; Khairoutdinov, Marat

    2015-09-01

    A Simplified Land Model (SLM) that uses a minimalist set of parameters with a single-layer vegetation and multilevel soil structure has been developed distinguishing canopy and undercanopy energy budgets. The primary motivation has been to design a land model for use in the System for Atmospheric Modeling (SAM) cloud-resolving model to study land-atmosphere interactions with a sufficient level of realism. SLM uses simplified expressions for the transport of heat, moisture, momentum, and radiation in soil-vegetation system. The SLM performance has been evaluated over several land surface types using summertime tower observations of micrometeorological and biophysical data from three AmeriFlux sites, which include grassland, cropland, and deciduous-broadleaf forest. In general, the SLM captures the observed diurnal cycle of surface energy budget and soil temperature reasonably well, although reproducing the evolution of soil moisture, especially after rain events, has been challenging. The SLM coupled to SAM has been applied to the case of summertime shallow cumulus convection over land based on the Atmospheric Radiation Measurements (ARM) Southern Great Plain (SGP) observations. The simulated surface latent and sensible heat fluxes as well as the evolution of thermodynamic profiles in convective boundary layer agree well with the estimates based on the observations. Sensitivity of atmospheric boundary layer development to the soil moisture and different land cover types has been also examined.

  9. An evaluation of models of bare soil evaporation formulated with different land surface boundary conditions and assumptions

    NASA Astrophysics Data System (ADS)

    Smits, Kathleen M.; Ngo, Viet V.; Cihan, Abdullah; Sakaki, Toshihiro; Illangasekare, Tissa H.

    2012-12-01

    Bare soil evaporation is a key process for water exchange between the land and the atmosphere and an important component of the water balance. However, there is no agreement on the best modeling methodology to determine evaporation under different atmospheric boundary conditions. Also, there is a lack of directly measured soil evaporation data for model validation to compare these methods to establish the validity of their mathematical formulations. Thus, a need exists to systematically compare evaporation estimates using existing methods to experimental observations. The goal of this work is to test different conceptual and mathematical formulations that are used to estimate evaporation from bare soils to critically investigate various formulations and surface boundary conditions. Such a comparison required the development of a numerical model that has the ability to incorporate these boundary conditions. For this model, we modified a previously developed theory that allows nonequilibrium liquid/gas phase change with gas phase vapor diffusion to better account for dry soil conditions. Precision data under well-controlled transient heat and wind boundary conditions were generated, and results from numerical simulations were compared with experimental data. Results demonstrate that the approaches based on different boundary conditions varied in their ability to capture different stages of evaporation. All approaches have benefits and limitations, and no one approach can be deemed most appropriate for every scenario. Comparisons of different formulations of the surface boundary condition validate the need for further research on heat and vapor transport processes in soil for better modeling accuracy.

  10. Electromagnetic modeling of REBCO high field coils by the H-formulation

    NASA Astrophysics Data System (ADS)

    Xia, Jing; Bai, Hongyu; Lu, Jun; Gavrilin, Andrew V.; Zhou, Youhe; Weijers, Hubertus W.

    2015-12-01

    In this paper, we employ the anisotropic bulk approximation to successfully implement the electromagnetic modeling of superconducting coils wound with rare-earth-barium-copper-oxide (REBCO) tapes based on the H-formulation, in which the field-dependent critical current density and highly nonlinear E-J characteristic are considered. The total number of turns in the stacks of REBCO pancake coils is up to several thousand. We validate the anisotropic bulk model by comparing the ac loss of a small four-pancake coil between the bulk model and the original model which takes the actual thickness of the superconducting layer into account. Then, the anisotropic bulk model is used to investigate the self-field problem of the REBCO prototype coils of the National High Magnetic Field Laboratory 32 {{T}} all-superconducting magnet. The field and current density distributions are obtained, and an obvious shielding effect is observed at the top and bottom of the coils. The ac losses in the first and second cycles are calculated. The former is crucial to the design of the cooling system and the latter relates to the routine consumption of the liquid helium. It is found that the ac loss in the first cycle is 2.6 times as large as that in the second cycle. We also study the ac loss dependences on some key parameters (the critical current, n-value and ramp rate of the applied current). It is found that both in the first and second cycles, the ac loss increases with decreasing critical current. Moreover, the influence of the n-value on the ac loss is negligible. In addition, the ac loss decreases logarithmically with increasing ramp rate. However, the average power loss increases linearly with increasing ramp rate. We also compare some analytical estimates with the simulation result for the ac loss of the dual prototype coils. It is found that the results of Bean’s slab model are closer to the simulation result. The presented model is a useful tool to help us understand

  11. Variational formulation and stability analysis of a three dimensional superelastic model for shape memory alloys

    NASA Astrophysics Data System (ADS)

    Alessi, Roberto; Pham, Kim

    2016-02-01

    This paper presents a variational framework for the three-dimensional macroscopic modelling of superelastic shape memory alloys in an isothermal setting. Phase transformation is accounted through a unique second order tensorial internal variable, acting as the transformation strain. Postulating the total strain energy density as the sum of a free energy and a dissipated energy, the model depends on two material scalar functions of the norm of the transformation strain and a material scalar constant. Appropriate calibration of these material functions allows to render a wide range of constitutive behaviours including stress-softening and stress-hardening. The quasi-static evolution problem of a domain is formulated in terms of two physical principles based on the total energy of the system: a stability criterion, which selects the local minima of the total energy, and an energy balance condition, which ensures the consistency of the evolution of the total energy with respect to the external loadings. The local phase transformation laws in terms of Kuhn-Tucker relations are deduced from the first-order stability condition and the energy balance condition. The response of the model is illustrated with a numerical traction-torsion test performed on a thin-walled cylinder. Evolutions of homogeneous states are given for proportional and non-proportional loadings. Influence of the stress-hardening/softening properties on the evolution of the transformation domain is emphasized. Finally, in view of an identification process, the issue of stability of homogeneous states in a multi-dimensional setting is answered based on the study of second-order derivative of the total energy. Explicit necessary and sufficient conditions of stability are provided.

  12. Effectiveness of binders in wet granulation: a comparison using model formulations of different tabletability.

    PubMed

    Becker, D; Rigassi, T; Bauer-Brandl, A

    1997-01-01

    Abstract Based on an analysis of model granulates and tablets, a comparison was made of the effectiveness of the binders PVP K30 PH, Cellulose HP-M 603, Lycatab DSH, Lycatab PGS, and L-HPC (type LH 11). A high shear mixer was used to prepare two model granulates (placebo and paracetamol) under processing conditions which were, as far as possible, comparable. The binders were added as proportions of 2%, 6%, and 10%. Water was used as the granulating liquid. The properties of the placebo granulates (particle size distribution, bulk and tapped density, granule strength, flow properties), and those of the tablets (crushing strength, friability) prepared from these granulates under different compaction forces, were generally good. However, with PVP, Cellulose HP-M603, and Lycatab, the disintegration time of the tablets did not meet pharmacopoeial requirements even though a "disintegrant" was used in the "outer phase." The paracetamol formulations were prime examples of high-dose drug substances with particularly poor granulating and tabletting properties, well suited to reveal differences between the binders. The paracetamol granulates were of higher friability and less flowability than the placebo granulates. The tablets tended to cap, friability was (with few exceptions) high, and disintegration times were long. In the preparation of model tablets containing paracetamol, PVP K30 PH (6%). and Cellulose HP-M 603 (6%) turn out to be the binders of choice with respect to crushing strength, but the disintegration times are too long. Lycatab PGS, Lycatab DSH, and L-HPC-LH 11 could not be used to produce paracetamol tablets that met the requirements. PMID:24359330

  13. A Poisson equation formulation for pressure calculations in penalty finite element models for viscous incompressible flows

    NASA Technical Reports Server (NTRS)

    Sohn, J. L.; Heinrich, J. C.

    1990-01-01

    The calculation of pressures when the penalty-function approximation is used in finite-element solutions of laminar incompressible flows is addressed. A Poisson equation for the pressure is formulated that involves third derivatives of the velocity field. The second derivatives appearing in the weak formulation of the Poisson equation are calculated from the C0 velocity approximation using a least-squares method. The present scheme is shown to be efficient, free of spurious oscillations, and accurate. Examples of applications are given and compared with results obtained using mixed formulations.

  14. Glacial isostatic adjustment on 3-D Earth models: a finite-volume formulation

    NASA Astrophysics Data System (ADS)

    Latychev, Konstantin; Mitrovica, Jerry X.; Tromp, Jeroen; Tamisiea, Mark E.; Komatitsch, Dimitri; Christara, Christina C.

    2005-05-01

    We describe and present results from a finite-volume (FV) parallel computer code for forward modelling the Maxwell viscoelastic response of a 3-D, self-gravitating, elastically compressible Earth to an arbitrary surface load. We implement a conservative, control volume discretization of the governing equations using a tetrahedral grid in Cartesian geometry and a low-order, linear interpolation. The basic starting grid honours all major radial discontinuities in the Preliminary Reference Earth Model (PREM), and the models are permitted arbitrary spatial variations in viscosity and elastic parameters. These variations may be either continuous or discontinuous at a set of grid nodes forming a 3-D surface within the (regional or global) modelling domain. In the second part of the paper, we adopt the FV methodology and a spherically symmetric Earth model to generate a suite of predictions sampling a broad class of glacial isostatic adjustment (GIA) data types (3-D crustal motions, long-wavelength gravity anomalies). These calculations, based on either a simple disc load history or a global Late Pleistocene ice load reconstruction (ICE-3G), are benchmarked against predictions generated using the traditional normal-mode approach to GIA. The detailed comparison provides a guide for future analyses (e.g. what grid resolution is required to obtain a specific accuracy?) and it indicates that discrepancies in predictions of 3-D crustal velocities less than 0.1 mm yr-1 are generally obtainable for global grids with ~3 × 106 nodes; however, grids of higher resolution are required to predict large-amplitude (>1 cm yr-1) radial velocities in zones of peak post-glacial uplift (e.g. James bay) to the same level of absolute accuracy. We conclude the paper with a first application of the new formulation to a 3-D problem. Specifically, we consider the impact of mantle viscosity heterogeneity on predictions of present-day 3-D crustal motions in North America. In these tests, the

  15. AERMOD: A Dispersion Model for Industrial Source Applications. Part I: General Model Formulation and Boundary Layer Characterization.

    NASA Astrophysics Data System (ADS)

    Cimorelli, Alan J.; Perry, Steven G.; Venkatram, Akula; Weil, Jeffrey C.; Paine, Robertj.; Wilson, Robert B.; Lee, Russell F.; Peters, Warren D.; Brode, Roger W.

    2005-05-01

    The formulation of the American Meteorological Society (AMS) and U.S. Environmental Protection Agency (EPA) Regulatory Model (AERMOD) Improvement Committee's applied air dispersion model is described. This is the first of two articles describing the model and its performance. Part I includes AERMOD's characterization of the boundary layer with computation of the Monin-Obukhov length, surface friction velocity, surface roughness length, sensible heat flux, convective scaling velocity, and both the shear- and convection-driven mixing heights. These parameters are used in conjunction with meteorological measurements to characterize the vertical structure of the wind, temperature, and turbulence. AERMOD's method for considering both the vertical inhomogeneity of the meteorological characteristics and the influence of terrain are explained. The model's concentration estimates are based on a steady-state plume approach with significant improvements over commonly applied regulatory dispersion models. Complex terrain influences are provided by combining a horizontal plume state and a terrain-following state. Dispersion algorithms are specified for convective and stable conditions, urban and rural areas, and in the influence of buildings and other structures. Part II goes on to describe the performance of AERMOD against 17 field study databases.

  16. Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements.

    PubMed

    Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca

    2015-12-21

    The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular-shaped, smooth and differentiable. Even the most advanced implementations, based on the integral equation formulation (IEF) of the polarizable continuum model (PCM), generally lead to working equations which do not guarantee convergence to the exact solution and/or might become numerically unstable in the limit of large refinement of the molecular cavity (small tesserae). This is because they generally make use of a surface parametrization with cusps (interlocking spheres) and employ collocation methods for the discretization (point charges). Wavelets on a smooth cavity are an attractive alternative to consider: for the operators involved, they lead to highly sparse matrices and precise error control. Moreover, by making use of a bilinear basis for the representation of operators and functions on the cavity boundary, all equations can be differentiated to enable the computation of geometrical derivatives. In this contribution, we present our implementation of the IEFPCM with bilinear wavelets on a smooth cavity boundary. The implementation has been carried out in our module PCMSolver and interfaced with LSDalton, demonstrating the accuracy of the method both for the electrostatic solvation energy and for linear response properties. In addition, the implementation in a module makes our framework readily available to any QC software with minimal effort. PMID:26256401

  17. Updated Lagrangian finite element formulations of various biological soft tissue non-linear material models: a comprehensive procedure and review.

    PubMed

    Townsend, Molly T; Sarigul-Klijn, Nesrin

    2016-01-01

    Simplified material models are commonly used in computational simulation of biological soft tissue as an approximation of the complicated material response and to minimize computational resources. However, the simulation of complex loadings, such as long-duration tissue swelling, necessitates complex models that are not easy to formulate. This paper strives to offer the updated Lagrangian formulation comprehensive procedure of various non-linear material models for the application of finite element analysis of biological soft tissues including a definition of the Cauchy stress and the spatial tangential stiffness. The relationships between water content, osmotic pressure, ionic concentration and the pore pressure stress of the tissue are discussed with the merits of these models and their applications. PMID:26611112

  18. The Regional Ocean Modeling System (ROMS) 4-dimensional variational data assimilation systems . Part I - System overview and formulation

    NASA Astrophysics Data System (ADS)

    Moore, Andrew M.; Arango, Hernan G.; Broquet, Gregoire; Powell, Brian S.; Weaver, Anthony T.; Zavala-Garay, Javier

    2011-10-01

    The Regional Ocean Modeling System (ROMS) is one of the few community ocean general circulation models for which a 4-dimensional variational data assimilation (4D-Var) capability has been developed. The ROMS 4D-Var capability is unique in that three variants of 4D-Var are supported: a primal formulation of incremental strong constraint 4D-Var (I4D-Var), a dual formulation based on a physical-space statistical analysis system (4D-PSAS), and a dual formulation representer-based variant of 4D-Var (R4D-Var). In each case, ROMS is used in conjunction with available observations to identify a best estimate of the ocean circulation based on a set of a priori hypotheses about errors in the initial conditions, boundary conditions, surface forcing, and errors in the model in the case of 4D-PSAS and R4D-Var. In the primal formulation of I4D-Var the search for the best circulation estimate is performed in the full space of the model control vector, while for the dual formulations of 4D-PSAS and R4D-Var only the sub-space of linear functions of the model state vector spanned by the observations (i.e. the dual space) is searched. In oceanographic applications, the number of observations is typically much less than the dimension of the model control vector, so there are clear advantages to limiting the search to the space spanned by the observations. In the case of 4D-PSAS and R4D-Var, the strong constraint assumption (i.e. that the model is error free) can be relaxed leading to the so-called weak constraint formulation. This paper describes the three aforementioned variants of 4D-Var as they are implemented in ROMS. Critical components that are common to each approach are conjugate gradient descent, preconditioning, and error covariance models, which are also described. Finally, several powerful 4D-Var diagnostic tools are discussed, namely computation of posterior errors, eigenvector analysis of the posterior error covariance, observation impact, and observation sensitivity.

  19. In silico modelling of drug–polymer interactions for pharmaceutical formulations

    PubMed Central

    Ahmad, Samina; Johnston, Blair F.; Mackay, Simon P.; Schatzlein, Andreas G.; Gellert, Paul; Sengupta, Durba; Uchegbu, Ijeoma F.

    2010-01-01

    Selecting polymers for drug encapsulation in pharmaceutical formulations is usually made after extensive trial and error experiments. To speed up excipient choice procedures, we have explored coarse-grained computer simulations (dissipative particle dynamics (DPD) and coarse-grained molecular dynamics using the MARTINI force field) of polymer–drug interactions to study the encapsulation of prednisolone (log p = 1.6), paracetamol (log p = 0.3) and isoniazid (log p = −1.1) in poly(l-lactic acid) (PLA) controlled release microspheres, as well as the encapsulation of propofol (log p = 4.1) in bioavailability enhancing quaternary ammonium palmitoyl glycol chitosan (GCPQ) micelles. Simulations have been compared with experimental data. DPD simulations, in good correlation with experimental data, correctly revealed that hydrophobic drugs (prednisolone and paracetamol) could be encapsulated within PLA microspheres and predicted the experimentally observed paracetamol encapsulation levels (5–8% of the initial drug level) in 50 mg ml−1 PLA microspheres, but only when initial paracetamol levels exceeded 5 mg ml−1. However, the mesoscale technique was unable to model the hydrophilic drug (isoniazid) encapsulation (4–9% of the initial drug level) which was observed in experiments. Molecular dynamics simulations using the MARTINI force field indicated that the self-assembly of GCPQ is rapid, with propofol residing at the interface between micellar hydrophobic and hydrophilic groups, and that there is a heterogeneous distribution of propofol within the GCPQ micelle population. GCPQ–propofol experiments also revealed a population of relatively empty and drug-filled GCPQ particles. PMID:20519214

  20. In silico modelling of drug-polymer interactions for pharmaceutical formulations.

    PubMed

    Ahmad, Samina; Johnston, Blair F; Mackay, Simon P; Schatzlein, Andreas G; Gellert, Paul; Sengupta, Durba; Uchegbu, Ijeoma F

    2010-08-01

    Selecting polymers for drug encapsulation in pharmaceutical formulations is usually made after extensive trial and error experiments. To speed up excipient choice procedures, we have explored coarse-grained computer simulations (dissipative particle dynamics (DPD) and coarse-grained molecular dynamics using the MARTINI force field) of polymer-drug interactions to study the encapsulation of prednisolone (log p = 1.6), paracetamol (log p = 0.3) and isoniazid (log p = -1.1) in poly(L-lactic acid) (PLA) controlled release microspheres, as well as the encapsulation of propofol (log p = 4.1) in bioavailability enhancing quaternary ammonium palmitoyl glycol chitosan (GCPQ) micelles. Simulations have been compared with experimental data. DPD simulations, in good correlation with experimental data, correctly revealed that hydrophobic drugs (prednisolone and paracetamol) could be encapsulated within PLA microspheres and predicted the experimentally observed paracetamol encapsulation levels (5-8% of the initial drug level) in 50 mg ml(-1) PLA microspheres, but only when initial paracetamol levels exceeded 5 mg ml(-1). However, the mesoscale technique was unable to model the hydrophilic drug (isoniazid) encapsulation (4-9% of the initial drug level) which was observed in experiments. Molecular dynamics simulations using the MARTINI force field indicated that the self-assembly of GCPQ is rapid, with propofol residing at the interface between micellar hydrophobic and hydrophilic groups, and that there is a heterogeneous distribution of propofol within the GCPQ micelle population. GCPQ-propofol experiments also revealed a population of relatively empty and drug-filled GCPQ particles. PMID:20519214

  1. Evaluation of antitussive activity of formulations with herbal extracts in sulphur dioxide (SO2) induced cough model in mice.

    PubMed

    Gupta, Y K; Katyal, Jatinder; Kumar, Gajendra; Mehla, Jogender; Katiyar, C K; Sharma, Naveen; Yadav, Satpal

    2009-01-01

    Cough is the most common symptom of respiratory diseases. When cough becomes serious, opioids are effective, but they have side effects like sedation, constipation, some addiction liability and also compromise the respiratory function. Therefore, there is need to have effective anti-tussive agent which do not have respiratory suppressant activity. The present study was carried out to evaluate anti-tussive activity of combination of herbal drugs as formulations in sulphur dioxide (SO2)-induced cough model in mice. Albino mice of either sex, weighing 25-30 g were divided into eight groups, (n = 6). Group 1 served as normal control, group 2 mice were given distilled water, group 3 was positive control and received codeine sulphate (10 mg/kg, p.o.) and group 4, 5, 6, 7 received coded 1 formulations 1, 2, 3 and 4 respectively at a dose of 0.3 ml/mice, orally, while group VIII was the vehicle control. Thirty minutes later, the mice were exposed to sulphur dioxide again for 45 sec. The mice were then placed in an observation chamber for counting of cough bouts, by two independent observers, for five minutes. All the formulations used showed significant antitussive activity in sulphur dioxide induced cough model. Thus, these formulations can prove to be useful for alleviating cough. PMID:19810578

  2. Sensitivity of secondary production and export flux to choice of trophic transfer formulation in marine ecosystem models

    NASA Astrophysics Data System (ADS)

    Anderson, Thomas R.; Hessen, Dag O.; Mitra, Aditee; Mayor, Daniel J.; Yool, Andrew

    2013-09-01

    The performance of four contemporary formulations describing trophic transfer, which have strongly contrasting assumptions as regards the way that consumer growth is calculated as a function of food C:N ratio and in the fate of non-limiting substrates, was compared in two settings: a simple steady-state ecosystem model and a 3D biogeochemical general circulation model. Considerable variation was seen in predictions for primary production, transfer to higher trophic levels and export to the ocean interior. The physiological basis of the various assumptions underpinning the chosen formulations is open to question. Assumptions include Liebig-style limitation of growth, strict homeostasis in zooplankton biomass, and whether excess C and N are released by voiding in faecal pellets or via respiration/excretion post-absorption by the gut. Deciding upon the most appropriate means of formulating trophic transfer is not straightforward because, despite advances in ecological stoichiometry, the physiological mechanisms underlying these phenomena remain incompletely understood. Nevertheless, worrying inconsistencies are evident in the way in which fundamental transfer processes are justified and parameterised in the current generation of marine ecosystem models, manifested in the resulting simulations of ocean biogeochemistry. Our work highlights the need for modellers to revisit and appraise the equations and parameter values used to describe trophic transfer in marine ecosystem models.

  3. Finite Formulation for Modeling Guided Wave Structures Embedded in a Lossy Half-Space

    NASA Astrophysics Data System (ADS)

    Heshmatzadeh, Maryam; Bridges, Greg E.

    2010-04-01

    A Finite Formulation technique, the Cell Method, is applied to a transmission line embedded in a complex medium. Cell Method is a Finite Formulation numerical technique that uses a primal-dual cell complex and global (integral) variables instead of field variables (densities). A new time-harmonic finite formulation using a non-orthogonal dual mesh is presented that is based on choosing incenters of primal triangles as an alternative to barycentric dual points. In the incentric formulation, diagonal constitutive matrices are obtained and an eigenvalue problem is solved in the first step (zero-order approximation). A minimization procedure is then utilized to efficiently improve the accuracy of the zero-order solution. In this paper the effect of the non-perfectly conducting earth on the propagation constant is investigated as the location of a bare (or insulated) conductor passes through the interface of a lossy half space. It is observed that the propagation constant depends on the burial depth when it is less than the skin depth in the earth. It is shown that analytical (thin wire-based) approximations for the above-ground and buried cases fail when the conductor is close to or partially embedded in the interface.

  4. A novel in vitro method to model the fate of subcutaneously administered biopharmaceuticals and associated formulation components.

    PubMed

    Kinnunen, Hanne M; Sharma, Vikas; Contreras-Rojas, Luis Rodrigo; Yu, Yafei; Alleman, Chlöe; Sreedhara, Alavattam; Fischer, Stefan; Khawli, Leslie; Yohe, Stefan T; Bumbaca, Daniela; Patapoff, Thomas W; Daugherty, Ann L; Mrsny, Randall J

    2015-09-28

    Subcutaneous (SC) injection is becoming a more common route for the administration of biopharmaceuticals. Currently, there is no reliable in vitro method that can be used to anticipate the in vivo performance of a biopharmaceutical formulation intended for SC injection. Nor is there an animal model that can predict in vivo outcomes such as bioavailability in humans. We address this unmet need by the development of a novel in vitro system, termed Scissor (Subcutaneous Injection Site Simulator). The system models environmental changes that a biopharmaceutical could experience as it transitions from conditions of a drug product formulation to the homeostatic state of the hypodermis following SC injection. Scissor uses a dialysis-based injection chamber, which can incorporate various concentrations and combinations of acellular extracellular matrix (ECM) components that may affect the release of a biopharmaceutical from the SC injection site. This chamber is immersed in a container of a bicarbonate-based physiological buffer that mimics the SC injection site and the infinite sink of the body. Such an arrangement allows for real-time monitoring of the biopharmaceutical within the injection chamber, and can be used to characterize physicochemical changes of the drug and its interactions with ECM components. Movement of a biopharmaceutical from the injection chamber to the infinite sink compartment simulates the drug migration from the injection site and uptake by the blood and/or lymph capillaries. Here, we present an initial evaluation of the Scissor system using the ECM element hyaluronic acid and test formulations of insulin and four different monoclonal antibodies. Our findings suggest that Scissor can provide a tractable method to examine the potential fate of a biopharmaceutical formulation after its SC injection in humans and that this approach may provide a reliable and representative alternative to animal testing for the initial screening of SC formulations

  5. A three-dimensional multiphase flow model for assesing NAPL contamination in porous and fractured media, 1. Formulation

    NASA Astrophysics Data System (ADS)

    Huyakorn, P. S.; Panday, S.; Wu, Y. S.

    1994-06-01

    A three-dimensional, three-phase numerical model is presented for stimulating the movement on non-aqueous-phase liquids (NAPL's) through porous and fractured media. The model is designed for practical application to a wide variety of contamination and remediation scenarios involving light or dense NAPL's in heterogeneous subsurface systems. The model formulation is first derived for three-phase flow of water, NAPL and air (or vapor) in porous media. The formulation is then extended to handle fractured systems using the dual-porosity and discrete-fracture modeling approaches The model accommodates a wide variety of boundary conditions, including withdrawal and injection well conditions which are treated rigorously using fully implicit schemes. The three-phase of formulation collapses to its simpler forms when air-phase dynamics are neglected, capillary effects are neglected, or two-phase-air-liquid, liquid-liquid systems with one or two active phases are considered. A Galerkin procedure with upstream weighting of fluid mobilities, storage matrix lumping, and fully implicit treatment of nonlinear coefficients and well conditions is used. A variety of nodal connectivity schemes leading to finite-difference, finite-element and hybrid spatial approximations in three dimensions are incorporated in the formulation. Selection of primary variables and evaluation of the terms of the Jacobian matrix for the Newton-Raphson linearized equations is discussed. The various nodal lattice options, and their significance to the computational time and memory requirements with regards to the block-Orthomin solution scheme are noted. Aggressive time-stepping schemes and under-relaxation formulas implemented in the code further alleviate the computational burden.

  6. Mechanistic formulation of a lineal-quadratic-linear (LQL) model: Split-dose experiments and exponentially decaying sources

    SciTech Connect

    Guerrero, Mariana; Carlone, Marco

    2010-08-15

    Purpose: In recent years, several models were proposed that modify the standard linear-quadratic (LQ) model to make the predicted survival curve linear at high doses. Most of these models are purely phenomenological and can only be applied in the particular case of acute doses per fraction. The authors consider a mechanistic formulation of a linear-quadratic-linear (LQL) model in the case of split-dose experiments and exponentially decaying sources. This model provides a comprehensive description of radiation response for arbitrary dose rate and fractionation with only one additional parameter. Methods: The authors use a compartmental formulation of the LQL model from the literature. They analytically solve the model's differential equations for the case of a split-dose experiment and for an exponentially decaying source. They compare the solutions of the survival fraction with the standard LQ equations and with the lethal-potentially lethal (LPL) model. Results: In the case of the split-dose experiment, the LQL model predicts a recovery ratio as a function of dose per fraction that deviates from the square law of the standard LQ. The survival fraction as a function of time between fractions follows a similar exponential law as the LQ but adds a multiplicative factor to the LQ parameter {beta}. The LQL solution for the split-dose experiment is very close to the LPL prediction. For the decaying source, the differences between the LQL and the LQ solutions are negligible when the half-life of the source is much larger than the characteristic repair time, which is the clinically relevant case. Conclusions: The compartmental formulation of the LQL model can be used for arbitrary dose rates and provides a comprehensive description of dose response. When the survival fraction for acute doses is linear for high dose, a deviation of the square law formula of the recovery ratio for split doses is also predicted.

  7. Behavioural and neurochemical evaluation of Perment an herbal formulation in chronic unpredictable mild stress induced depressive model.

    PubMed

    Ramanathan, M; Balaji, B; Justin, A

    2011-04-01

    Perment, a polyherbal Ayurvedic formulation that contains equal parts of Clitoria ternatea Linn., Withania somnifera Dun., Asparagus racemosus Linn., Bacopa monniera Linn., is used clinically as mood elevators. The aim of the present study was to explore the behavioural effects and to understand possible mode of action of Perment in stress induced depressive model. Chronic unpredictable mild stress (CUMS) was used to induce depression in rats. Open field exploratory behaviour, elevated plus maze, social interaction and behavioural despair tests were used to assess behaviour. Using standard protocols plasma noradrenaline, serotonin, corticosterone and brain/adrenal corticosterone levels were measured to support the behavioural effects of Perment. Exposure to CUMS for 21 days caused anxiety and depression in rats, as indicated by significant decrease in locomotor activity in the open field exploratory behaviour test and increased immobility period in the behavioural despair test. Perment predominantly exhibited antidepressant action than anxiolytic activity. Further Perment increased the plasma noradrenaline and serotonin levels in stressed rats. No significant alteration in the brain corticosterone level in stressed rats was observed with Perment treatment. However the adrenal corticosterone level is decreased with Perment. It can be concluded that the Perment formulation exhibited synergistic activity, has a significant antidepressant and anxiolytic activity, which may be mediated through adrenergic and serotonergic system activation. Currently the formulation is clinically used as anxiolytic but the present results suggest that the formulation can also be indicated in patients affected with depression. PMID:21614890

  8. Hypothesis Formulation, Model Interpretation, and Model Equivalence: Implications of a Mereological Causal Interpretation of Structural Equation Models

    ERIC Educational Resources Information Center

    Markus, Keith A.

    2008-01-01

    One can distinguish statistical models used in causal modeling from the causal interpretations that align them with substantive hypotheses. Causal modeling typically assumes an efficient causal interpretation of the statistical model. Causal modeling can also make use of mereological causal interpretations in which the state of the parts…

  9. Activity of a new liposomal formulation of amphotericin B against two strains of Leishmania infantum in a murine model.

    PubMed Central

    Paul, M; Durand, R; Fessi, H; Rivollet, D; Houin, R; Astier, A; Deniau, M

    1997-01-01

    The efficacy of a new liposomal formulation of amphotericin B was compared to that of amphotericin B deoxycholate (Fungizone) in a murine model of visceral leishmaniasis induced by Leishmania infantum. Median effective doses (ED50) were determined with two different strains: strain 1 was obtained from an untreated patient, and strain 2 was obtained from a patient who had received 12.5 g of amphotericin B over 3 years. BALB/c mice were infected intravenously on day 0 with promastigotes and then treated on days 14, 16, and 18 (strain 1) or on days 21, 23, and 25 (strain 2) with the liposomal formulation of amphotericin B (five doses were tested for each strain: 0.05, 0.1, 0.5, 0.8, and 3 mg/kg of body weight) or with conventional amphotericin B (four doses were tested for each strain: 0.05, 0.1, 0.5, and 0.8 mg/kg). Mice in the control group received normal saline solution. The liposomal amphotericin B formulation was about three times more active than the conventional drug against both strains. ED50 of the liposomal formulation were 0.054 (strain 1) and 0.194 (strain 2) mg/kg. ED50 of conventional amphotericin B were 0.171 (strain 1) and 0.406 (strain 2) mg/kg. Determination of drug tissular levels, 3 days after the last drug administration, showed a drug accumulation in hepatic and splenic tissues much higher after administration of liposomal amphotericin B than after conventional amphotericin B. A lack of toxicity was noted in all groups treated with the liposomal formulation. PMID:9257750

  10. Physiological modeling and assessments of regional drug bioavailability of danoprevir to determine whether a controlled release formulation is feasible.

    PubMed

    Reddy, Micaela B; Connor, Alyson; Brennan, Barbara J; Morcos, Peter N; Zhou, Amy; McLawhon, Pamela; Fretland, Adrian; Evans, Philip; Smith, Patrick; Tran, Jonathan Q

    2011-07-01

    Danoprevir, a potent, selective inhibitor of HCV NS3/4A protease, has a short half-life in humans. Therefore, the feasibility of a controlled release (CR) formulation to allow less frequent dosing was investigated using experimental approaches and physiological modeling to examine whether danoprevir is absorbed in the colon. Danoprevir absorption was studied in portal-vein-cannulated monkeys and in monkeys surgically modified to make intraduodenal, intrajejunal, intracolonic and oral administration possible. In portal-vein-cannulated monkeys, absorption was apparent up to 24 h after administration. The observed relative bioavailability from intracolonic delivery in the monkey was approximately 30% relative to oral administration, consistent with the model prediction of 40%. Human relative bioavailability for a tablet delivered to the colon compared with an immediate release (IR) formulation was predicted to be 4-28%. Preclinical data and modeling suggested that CR development would be challenging for this Biopharmaceutics Classification System Class IV compound. Therefore, a confirmative study in healthy volunteers was conducted to investigate the relative bioavailability of danoprevir in various regions of the gastrointestinal tract. In a randomized, open-label, crossover study, subjects received 100 mg danoprevir IR soft gel capsule, 100 mg danoprevir solution delivered to the distal small bowel and colon via an Enterion™ capsule (a remotely activated capsule for regional drug delivery) and 100 mg danoprevir powder to the colon via an Enterion™ capsule. The relative bioavailability of danoprevir (compared with IR) delivered to the colon was 6.5% for a solution and 0.6% for a powder formulation, indicating that a CR formulation is not feasible. PMID:21660978

  11. Improvement in bone properties by using risedronate adsorbed hydroxyapatite novel nanoparticle based formulation in a rat model of osteoporosis.

    PubMed

    Sahana, H; Khajuria, Deepak Kumar; Razdan, Rema; Mahapatra, D Roy; Bhat, M R; Suresh, Sarasija; Rao, R Ramachandra; Mariappan, L

    2013-02-01

    A superior drug formulation capable of achieving efficient osteogenesis is in imperative demand for the treatment of osteoporosis. In the present study we investigated the potential of using novel risedronate-hydroxyapatite (HA) nanoparticle based formulation in an animal model of established osteoporosis. Nanoparticles of HA loaded with risedronate (NHLR) of various sizes (80-130 nm) were generated for bone targeted drug delivery. Three months after ovariectomy, 36 ovariectomized (OVX) rats were divided into 6 equal groups and treated with various doses of NHLR (500, 350 and 250 microg/kg intravenous single dose) and sodium risedronate (500 microg/kg, intravenous single dose). Untreated OVX and sham OVX served as controls. One month after drug administration, the left tibia and femur were tested for bone mechanical properties and histology, respectively. In the right femur, bone density was measured by method based on Archimedes principle and bone porosity analyses were performed using X-ray imaging. NHLR (250 microg/kg) showed a significant increase in bone density and reduced bone porosity when compared with OVX control. Moreover, NHLR (250 microg/kg) significantly increased bone mechanical properties and bone quality when compared with OVX control. The results strongly suggest that the NHLR, which is a novel nanoparticle based formulation, has a therapeutic advantage over risedronate sodium monotherapy for the treatment of osteoporosis in a rat model of postmenopausal osteoporosis. PMID:23627045

  12. A Decentralized Approach to the Formulation of Hypotheses: A Hierarchical Structural Model for a Prion Self-Assembled System

    PubMed Central

    Wang, Mingyang; Zhang, Feifei; Song, Chao; Shi, Pengfei; Zhu, Jin

    2016-01-01

    Innovation in hypotheses is a key transformative driver for scientific development. The conventional centralized hypothesis formulation approach, where a dominant hypothesis is typically derived from a primary phenomenon, can, inevitably, impose restriction on the range of conceivable experiments and legitimate hypotheses, and ultimately impede understanding of the system of interest. We report herein the proposal of a decentralized approach for the formulation of hypotheses, through initial preconception-free phenomenon accumulation and subsequent reticular logical reasoning processes. The two-step approach can provide an unbiased, panoramic view of the system and as such should enable the generation of a set of more coherent and therefore plausible hypotheses. As a proof-of-concept demonstration of the utility of this open-ended approach, a hierarchical model has been developed for a prion self-assembled system, allowing insight into hitherto elusive static and dynamic features associated with this intriguing structure. PMID:27464832

  13. A Decentralized Approach to the Formulation of Hypotheses: A Hierarchical Structural Model for a Prion Self-Assembled System.

    PubMed

    Wang, Mingyang; Zhang, Feifei; Song, Chao; Shi, Pengfei; Zhu, Jin

    2016-01-01

    Innovation in hypotheses is a key transformative driver for scientific development. The conventional centralized hypothesis formulation approach, where a dominant hypothesis is typically derived from a primary phenomenon, can, inevitably, impose restriction on the range of conceivable experiments and legitimate hypotheses, and ultimately impede understanding of the system of interest. We report herein the proposal of a decentralized approach for the formulation of hypotheses, through initial preconception-free phenomenon accumulation and subsequent reticular logical reasoning processes. The two-step approach can provide an unbiased, panoramic view of the system and as such should enable the generation of a set of more coherent and therefore plausible hypotheses. As a proof-of-concept demonstration of the utility of this open-ended approach, a hierarchical model has been developed for a prion self-assembled system, allowing insight into hitherto elusive static and dynamic features associated with this intriguing structure. PMID:27464832

  14. A Decentralized Approach to the Formulation of Hypotheses: A Hierarchical Structural Model for a Prion Self-Assembled System

    NASA Astrophysics Data System (ADS)

    Wang, Mingyang; Zhang, Feifei; Song, Chao; Shi, Pengfei; Zhu, Jin

    2016-07-01

    Innovation in hypotheses is a key transformative driver for scientific development. The conventional centralized hypothesis formulation approach, where a dominant hypothesis is typically derived from a primary phenomenon, can, inevitably, impose restriction on the range of conceivable experiments and legitimate hypotheses, and ultimately impede understanding of the system of interest. We report herein the proposal of a decentralized approach for the formulation of hypotheses, through initial preconception-free phenomenon accumulation and subsequent reticular logical reasoning processes. The two-step approach can provide an unbiased, panoramic view of the system and as such should enable the generation of a set of more coherent and therefore plausible hypotheses. As a proof-of-concept demonstration of the utility of this open-ended approach, a hierarchical model has been developed for a prion self-assembled system, allowing insight into hitherto elusive static and dynamic features associated with this intriguing structure.

  15. Analysis and calculation of macrosegregation in a casting ingot. MPS solidification model. Volume 1: Formulation and analysis

    NASA Technical Reports Server (NTRS)

    Maples, A. L.; Poirier, D. R.

    1980-01-01

    The physical and numerical formulation of a model for the horizontal solidification of a binary alloy is described. It can be applied in an ingot. The major purpose of the model is to calculate macrosegregation in a casting ingot which results from flow of interdendritic liquid during solidification. The flow, driven by solidification contractions and by gravity acting on density gradients in the interdendritic liquid, was modeled as flow through a porous medium. The symbols used are defined. The physical formulation of the problem leading to a set of equations which can be used to obtain: (1) the pressure field; (2) the velocity field: (3) mass flow and (4) solute flow in the solid plus liquid zone during solidification is presented. With these established, the model calculates macrosegregation after solidification is complete. The numerical techniques used to obtain solution on a computational grid are presented. Results, evaluation of the results, and recommendations for future development of the model are given. The macrosegregation and flow field predictions for tin-lead, aluminum-copper, and tin-bismuth alloys are included as well as comparisons of some of the predictions with published predictions or with empirical data.

  16. A general formulation of Bead Models applied to flexible fibers and active filaments at low Reynolds number

    NASA Astrophysics Data System (ADS)

    Delmotte, Blaise; Climent, Eric; Plouraboué, Franck

    2015-04-01

    This contribution provides a general framework to use Lagrange multipliers for the simulation of low Reynolds number fiber dynamics based on Bead Models (BM). This formalism provides an efficient method to account for kinematic constraints. We illustrate, with several examples, to which extent the proposed formulation offers a flexible and versatile framework for the quantitative modeling of flexible fibers deformation and rotation in shear flow, the dynamics of actuated filaments and the propulsion of active swimmers. Furthermore, a new contact model called Gears Model is proposed and successfully tested. It avoids the use of numerical artifices such as repulsive forces between adjacent beads, a source of numerical difficulties in the temporal integration of previous Bead Models.

  17. Antilisterial effects of antibacterial formulations containing essential oils, nisin, nitrite and organic acid salts in a sausage model.

    PubMed

    Ghabraie, Mina; Vu, Khanh Dang; Huq, Tanzina; Khan, Avik; Lacroix, Monique

    2016-06-01

    This study was conducted to evaluate the effects of sixteen antibacterial formulations against Listeria monocytogenes in a sausage model using a standard experimental design with 4 independent factors at 2 levels (2(4)). Four independent factors consisted of nisin (12.5-25 ppm), nitrite (100-200 ppm) and organic acid salts (1.55-3.1 %) and the mixture of Chinese cinnamon and Cinnamon bark Essential Oils (EOs) (0.025-0.05 %). Based on the analysis, utilization of low (0.025 %) or high concentration (0.05 %) of EOs in combination with low concentration of nitrite (100 ppm), organic acid salts (1.55 %), and nisin (12.5 ppm) could reduce respectively 1.5 or 2.6 log CFU/g of L. monocytogenes in sausage at day 7 of storage as compared to the control. A predictive equation was created to predict the growth of L. monocytogenes in sausage. The sensory evaluation was then performed on selected optimized formulations in cooked meat (both pork and beef sausages) with a trained jury consisting of 35 individuals, demonstrated the selected antimicrobial formulations were organoleptically acceptable. The results revealed an important role of hurdle technology to control L. monocytogenes in meat product. PMID:27478218

  18. A perfectly matched layer formulation for modeling transient wave propagation in an unbounded fluid-solid medium.

    PubMed

    Assi, Hisham; Cobbold, Richard S C

    2016-04-01

    Wave propagation in an infinite medium can be numerically simulated by surrounding a finite region by a perfectly matched layer (PML). When the medium is heterogeneous consisting of both solids and liquids, careful consideration is needed in specifying the properties of the PML especially because parts of it lie at the solid-fluid interface. While such a situation could arise in many important fields including marine seismology, where water is in contact with earth, and in biomedical ultrasound, where soft tissue is in contact with bone, no PML formulation exists to appropriately model such coupled problems. Here, a second-order time-domain PML formulation for fluid-solid heterogeneous media in two dimensions that satisfies the interface coupling boundary condition throughout the computational domain is presented. Numerical results are given to establish the applicability and accuracy of such a PML formulation in discrete settings without causing stability issues, spurious reflections, or any other problems. In particular, the effectiveness of the PML in absorbing all kinds of bulk waves, as well as surface and evanescent waves, is studied. PMID:27106301

  19. Pharmacokinetic considerations of nanodelivery to the brain: Using modeling and simulations to predict the outcome of liposomal formulations.

    PubMed

    Lindqvist, Annika; Fridén, Markus; Hammarlund-Udenaes, Margareta

    2016-09-20

    The use of nanocarriers is an intriguing solution to increase the brain delivery of novel therapeutics. The aim of this paper was to use pharmacokinetic analysis and simulations to identify key factors that determine the effective drug concentration-time profile at the target site in the brain. Model building and simulations were based on experimental data obtained from the administration of the opioid peptide DAMGO in glutathione tagged PEGylated liposomes to rats. Different pharmacokinetic models were investigated to explore the mechanisms of increased brain delivery. Concentration-time profiles for a set of formulations with varying compound and carrier characteristics were simulated. By controlling the release rate from the liposome, the time profile and the extent of brain delivery can be regulated. The modeling did not support a mechanism of the liposomes passing the brain endothelial cell membrane in an intact form through endocytosis or transcytosis. The most likely process was found to be fusion of the liposome with the endothelial luminal membrane. The simulations revealed that low permeable compounds, independent on efflux, will gain the most from a nanocarrier formulation. The present model based approach is useful to explore and predict possibilities and limitations of carrier-based systems to the brain. PMID:27393342

  20. Development and validation of a new LBM-MRT hybrid model with enthalpy formulation for melting with natural convection

    NASA Astrophysics Data System (ADS)

    Miranda Fuentes, Johann; Kuznik, Frédéric; Johannes, Kévyn; Virgone, Joseph

    2014-01-01

    This article presents a new model to simulate melting with natural convection of a phase change material. For the phase change problem, the enthalpy formulation is used. Energy equation is solved by a finite difference method, whereas the fluid flow is solved by the multiple relaxation time (MRT) lattice Boltzmann method. The model is first verified and validated using the data from the literature. Then, the model is applied to a tall brick filled with a fatty acid eutectic mixture and the results are presented. The main results are (1) the spatial convergence rate is of second order, (2) the new model is validated against data from the literature and (3) the natural convection plays an important role in the melting process of the fatty acid mixture considered in our work.

  1. New thermo-mechanical fluid flow modeling of multiscale deformations in the Levant basin: formulation, verification, and preliminary analysis

    NASA Astrophysics Data System (ADS)

    Belferman, Mariana; Katsman, Regina; Agnon, Amotz

    2015-04-01

    The Levant has been repeatedly devastated by numerous earthquakes since prehistorical time, as recorded in historical documents, archaeological ruins, and sedimentary archives. In order to understand the role of the dynamics of the water bodies in triggering the deformations in the Levant basin, a new theoretical thermo-mechanical model is constructed and extended by including a fluid flow component. The latter is modeled on a basis of two-way poroelastic coupling with momentum equation. This coupling is essential to capture the fluid flow evolution induced by dynamic water loading and to resolve porosity changes. All the components of the model, namely elasticity, creep, plasticity, fluid flow, etc., have been extensively verified and presented. Results of the initial sensitivity analysis addressing the relative importance of each process in earthquakes triggering are discussed. The rich archives of pre-instrumental destructive earthquakes will set constraints for future modeling under the present formulation.

  2. Comparison of signal to noise ratios from spatial and frequency domain formulations of nonprewhitening model observers in digital mammography

    SciTech Connect

    Sisini, Francesco; Zanca, Federica; Marshall, Nicholas W.; Taibi, Angelo; Cardarelli, Paolo; Bosmans, Hilde

    2012-09-15

    Purpose: Image quality indices based upon model observers are promising alternatives to laborious human readings of contrast-detail images. This is especially appealing in digital mammography as limiting values for contrast thresholds determine, according to some international protocols, the acceptability of these systems in the radiological practice. The objective of the present study was to compare the signal to noise ratios (SNR) obtained with two nonprewhitening matched filter model observer approaches, one in the spatial domain and the other in the frequency domain, and with both of them worked out for disks as present in the CDMAM phantom. Methods: The analysis was performed using images acquired with the Siemens Novation and Inspiration digital mammography systems. The spatial domain formulation uses a series of high dose CDMAM images as the signal and a routine exposure of two flood images to calculate the covariance matrix. The frequency domain approach uses the mathematical description of a disk and modulation transfer function (MTF) and noise power spectrum (NPS) calculated from images. Results: For both systems most of the SNR values calculated in the frequency domain were in very good agreement with the SNR values calculated in the spatial domain. Both the formulations in the frequency domain and in the spatial domain show a linear relationship between SNR and the diameter of the CDMAM discs. Conclusions: The results suggest that both formulations of the model observer lead to very similar figures of merit. This is a step forward in the adoption of figures of merit based on NPS and MTF for the acceptance testing of mammography systems.

  3. Review of the formulation of present-generation stratospheric chemistry-climate models and associated external forcings

    NASA Astrophysics Data System (ADS)

    Morgenstern, O.; Giorgetta, M. A.; Shibata, K.; Eyring, V.; Waugh, D. W.; Shepherd, T. G.; Akiyoshi, H.; Austin, J.; Baumgaertner, A. J. G.; Bekki, S.; Braesicke, P.; Brühl, C.; Chipperfield, M. P.; Cugnet, D.; Dameris, M.; Dhomse, S.; Frith, S. M.; Garny, H.; Gettelman, A.; Hardiman, S. C.; Hegglin, M. I.; JöCkel, P.; Kinnison, D. E.; Lamarque, J.-F.; Mancini, E.; Manzini, E.; Marchand, M.; Michou, M.; Nakamura, T.; Nielsen, J. E.; Olivié, D.; Pitari, G.; Plummer, D. A.; Rozanov, E.; Scinocca, J. F.; Smale, D.; TeyssèDre, H.; Toohey, M.; Tian, W.; Yamashita, Y.

    2010-01-01

    The goal of the Chemistry-Climate Model Validation (CCMVal) activity is to improve understanding of chemistry-climate models (CCMs) through process-oriented evaluation and to provide reliable projections of stratospheric ozone and its impact on climate. An appreciation of the details of model formulations is essential for understanding how models respond to the changing external forcings of greenhouse gases and ozone-depleting substances, and hence for understanding the ozone and climate forecasts produced by the models participating in this activity. Here we introduce and review the models used for the second round (CCMVal-2) of this intercomparison, regarding the implementation of chemical, transport, radiative, and dynamical processes in these models. In particular, we review the advantages and problems associated with approaches used to model processes of relevance to stratospheric dynamics and chemistry. Furthermore, we state the definitions of the reference simulations performed, and describe the forcing data used in these simulations. We identify some developments in chemistry-climate modeling that make models more physically based or more comprehensive, including the introduction of an interactive ocean, online photolysis, troposphere-stratosphere chemistry, and non-orographic gravity-wave deposition as linked to tropospheric convection. The relatively new developments indicate that stratospheric CCM modeling is becoming more consistent with our physically based understanding of the atmosphere.

  4. Systematic wave-equation finite difference time domain formulations for modeling electromagnetic wave-propagation in general linear and nonlinear dispersive materials

    NASA Astrophysics Data System (ADS)

    Ramadan, Omar

    2015-09-01

    In this paper, systematic wave-equation finite difference time domain (WE-FDTD) formulations are presented for modeling electromagnetic wave-propagation in linear and nonlinear dispersive materials. In the proposed formulations, the complex conjugate pole residue (CCPR) pairs model is adopted in deriving a unified dispersive WE-FDTD algorithm that allows modeling different dispersive materials, such as Debye, Drude and Lorentz, in the same manner with the minimal additional auxiliary variables. Moreover, the proposed formulations are incorporated with the wave-equation perfectly matched layer (WE-PML) to construct a material independent mesh truncating technique that can be used for modeling general frequency-dependent open region problems. Several numerical examples involving linear and nonlinear dispersive materials are included to show the validity of the proposed formulations.

  5. A General Pressure Gradient Formulation for Ocean Models, Part 1: Scheme Design and Diagnostic Analysis, Part II: Energy, Momentum, and Bottom Torque Consistency

    NASA Technical Reports Server (NTRS)

    Song, Y. T.

    1998-01-01

    A Jacobian formulation of the pressure gradient force for use in models with topography following coordinates is proposed. It can be used in conjunction with any vertical coordinate system and is easily implemented.

  6. Characterize and Model Final Waste Formulations and Offgas Solids from Thermal Treatment Processes - FY-98 Final Report for LDRD 2349

    SciTech Connect

    Kessinger, Glen Frank; Nelson, Lee Orville; Grandy, Jon Drue; Zuck, Larry Douglas; Kong, Peter Chuen Sun; Anderson, Gail

    1999-08-01

    The purpose of LDRD #2349, Characterize and Model Final Waste Formulations and Offgas Solids from Thermal Treatment Processes, was to develop a set of tools that would allow the user to, based on the chemical composition of a waste stream to be immobilized, predict the durability (leach behavior) of the final waste form and the phase assemblages present in the final waste form. The objectives of the project were: • investigation, testing and selection of thermochemical code • development of auxiliary thermochemical database • synthesis of materials for leach testing • collection of leach data • using leach data for leach model development • thermochemical modeling The progress toward completion of these objectives and a discussion of work that needs to be completed to arrive at a logical finishing point for this project will be presented.

  7. The Modelling Pharmacokinetic Profile of Freeze-Dried Cyclosporine A-Eudragit S100 Nanoparticle Formulation in Dogs

    NASA Astrophysics Data System (ADS)

    Liu, Yang; Fang, Zhi-gang; You, Ben-Gang; Ding, Xin-yuan; Zhang, Xue-nong

    The modelling pharmacokinetic profile of freeze-dried cyclosporine A-Eudragit S100 nanoparticles (CyA-S100-NP) was studied with a random two-way crossover study in dogs. The drug blood concentration was determined by internal standard HPLC method after oral administration of CyA-S100-NP and Neoral. Pharmacokinetics modellng parameters were calculated by 3P97modelling program. The concentration-time data were fitted as a two-compartment open model. The AUC of CyA-S100-NP was higher than that of Neoral (P<0.05), while the CL significantly decreased (P<0.05). The relative bioavailability of CyA-S100-NP were 135.9% compared with Neoral. The bioavailability of CyA was significantly improved. CyA-S100-NP was a potential drug for developing a new CyA nanoparticles solid formulation.

  8. Lagrangian Stochastic Modelling of Dispersion in the Convective Boundary Layer with Skewed Turbulence Conditions and a Vertical Density Gradient: Formulation and Implementation in the FLEXPART Model

    NASA Astrophysics Data System (ADS)

    Cassiani, Massimo; Stohl, Andreas; Brioude, Jerome

    2015-03-01

    A correction for the vertical gradient of air density has been incorporated into a skewed probability density function formulation for turbulence in the convective boundary layer. The related drift term for Lagrangian stochastic dispersion modelling has been derived based on the well-mixed condition. Furthermore, the formulation has been extended to include unsteady turbulence statistics and the related additional component of the drift term obtained. These formulations are an extension of the drift formulation reported by Luhar et al. (Atmos Environ 30:1407-1418, 1996) following the well-mixed condition proposed by Thomson (J Fluid Mech 180:529-556, 1987). Comprehensive tests were carried out to validate the formulations including consistency between forward and backward simulations and preservation of a well-mixed state with unsteady conditions. The stationary state CBL drift term with density correction was incorporated into the FLEXPART and FLEXPART-WRF Lagrangian models, and included the use of an ad hoc transition function that modulates the third moment of the vertical velocity based on stability parameters. Due to the current implementation of the FLEXPART models, only a steady-state horizontally homogeneous drift term could be included. To avoid numerical instability, in the presence of non-stationary and horizontally inhomogeneous conditions, a re-initialization procedure for particle velocity was used. The criteria for re-initialization and resulting errors were assessed for the case of non-stationary conditions by comparing a reference numerical solution in simplified unsteady conditions, obtained using the non-stationary drift term, and a solution based on the steady drift with re-initialization. Two examples of "real-world" numerical simulations were performed under different convective conditions to demonstrate the effect of the vertical gradient in density on the particle dispersion in the CBL.

  9. The application of remote sensing to the development and formulation of hydrologic planning models

    NASA Technical Reports Server (NTRS)

    Castruccio, P. A.; Loats, H. L., Jr.; Fowler, T. R.

    1976-01-01

    A hydrologic planning model is developed based on remotely sensed inputs. Data from LANDSAT 1 are used to supply the model's quantitative parameters and coefficients. The use of LANDSAT data as information input to all categories of hydrologic models requiring quantitative surface parameters for their effects functioning is also investigated.

  10. Evaluation of a photosyntheses-based canopy resistance formulation in the Noah Land-surface model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Accurately representing complex land-surface processes balancing complexity and realism remains one challenge that the weather modelling community is facing nowadays. In this study, a photosynthesis-based Gas-exchange Evapotranspiration Model (GEM) is integrated into the Noah land-surface model repl...

  11. The application of remote sensing to the development and formulation of hydrologic planning models

    NASA Technical Reports Server (NTRS)

    Fowler, T. R.; Castruccio, P. A.; Loats, H. L., Jr.

    1977-01-01

    The development of a remote sensing model and its efficiency in determining parameters of hydrologic models are reviewed. Procedures for extracting hydrologic data from LANDSAT imagery, and the visual analysis of composite imagery are presented. A hydrologic planning model is developed and applied to determine seasonal variations in watershed conditions. The transfer of this technology to a user community and contract arrangements are discussed.

  12. Model formulation of non-equilibrium gas radiation for hypersonic flight vehicles

    NASA Technical Reports Server (NTRS)

    Chang, Ing

    1989-01-01

    Several radiation models for low density nonequilibrium hypersonic flow are studied. It is proposed that these models should be tested by the 3-D VRFL code developed at NASA/JSC. A modified and optimized radiation model may be obtained from the testing. Then, the current VRFL code could be expanded to solve hypersonic flow problems with nonequilibrium thermal radiation.

  13. A simple model to predict train-induced vibration: theoretical formulation and experimental validation

    SciTech Connect

    Rossi, Federico; Nicolini, Andrea

    2003-05-01

    No suitable handy tool is available to predict train-induced vibration on environmental impact assessment. A simple prediction model is proposed which has been calibrated for high speed trains. The model input data are train characteristics, train speed and track properties; model output data are soil time-averaged velocity and velocity level. Model results have been compared with numerous vibration data retrieved from measurement campaigns led along the most important high-speed European rail tracks. Model performances have been tested by comparing measured and predicted vibration values.

  14. An upscaled two-equation model of transport in porous media through unsteady-state closure of volume averaged formulations

    NASA Astrophysics Data System (ADS)

    Chaynikov, S.; Porta, G.; Riva, M.; Guadagnini, A.

    2012-04-01

    We focus on a theoretical analysis of nonreactive solute transport in porous media through the volume averaging technique. Darcy-scale transport models based on continuum formulations typically include large scale dispersive processes which are embedded in a pore-scale advection diffusion equation through a Fickian analogy. This formulation has been extensively questioned in the literature due to its inability to depict observed solute breakthrough curves in diverse settings, ranging from the laboratory to the field scales. The heterogeneity of the pore-scale velocity field is one of the key sources of uncertainties giving rise to anomalous (non-Fickian) dispersion in macro-scale porous systems. Some of the models which are employed to interpret observed non-Fickian solute behavior make use of a continuum formulation of the porous system which assumes a two-region description and includes a bimodal velocity distribution. A first class of these models comprises the so-called ''mobile-immobile'' conceptualization, where convective and dispersive transport mechanisms are considered to dominate within a high velocity region (mobile zone), while convective effects are neglected in a low velocity region (immobile zone). The mass exchange between these two regions is assumed to be controlled by a diffusive process and is macroscopically described by a first-order kinetic. An extension of these ideas is the two equation ''mobile-mobile'' model, where both transport mechanisms are taken into account in each region and a first-order mass exchange between regions is employed. Here, we provide an analytical derivation of two region "mobile-mobile" meso-scale models through a rigorous upscaling of the pore-scale advection diffusion equation. Among the available upscaling methodologies, we employ the Volume Averaging technique. In this approach, the heterogeneous porous medium is supposed to be pseudo-periodic, and can be represented through a (spatially) periodic unit cell

  15. Vanadium(V) and -(IV) complexes of anionic polysaccharides: Controlled release pharmaceutical formulations and models of vanadium biotransformation products.

    PubMed

    Kremer, Lauren E; McLeod, Andrew I; Aitken, Jade B; Levina, Aviva; Lay, Peter A

    2015-06-01

    Uncontrolled reactions in biological media are a main obstacle for clinical translation of V-based anti-diabetic or anti-cancer pro-drugs. We investigated the use of controlled-release pharmaceutical formulations to ameliorate this issue with a series of V(V) and (IV) complexes of anionic polysaccharides. Carboxymethyl cellulose, xanthan gum, or alginic acid formulations were prepared by the reactions of [VO4](3-) with one or two molar equivalents of biological reductants, L-ascorbic acid (AA) or L-cysteine (Cys), in the presence of excess polysaccharide at pH~7 or pH~4. XANES studies with the use of a previously developed library of model V(V), V(IV) and V(III) complexes showed that reactions in the presence of AA led mostly to the mixtures of five- and six-coordinate V(IV) species, while the reactions in the presence of Cys led predominantly to the mixtures of five- and six-coordinate V(V) species. The XANES spectra of some of these samples closely matched those reported previously for [VO4](3-) biotransformation products in isolated blood plasma, red blood cells, or cultured adipocytes, which supports the hypothesis that modified polysaccharides are major binders of V(V) and V(IV) in biological systems. Studies by EPR spectroscopy suggested predominant V(IV)-carboxylato binding in complexes with polysaccharides. One of the isolated products (a V(IV)-alginato complex) showed selective release of low-molecular-mass V species at pH~8, but not at pH~2, which makes it a promising lead for the development of V-containing formulations for oral administration that are stable in the stomach, but release the active ingredient in the intestines. PMID:25958254

  16. Integration of fuzzy analytic hierarchy process and probabilistic dynamic programming in formulating an optimal fleet management model

    NASA Astrophysics Data System (ADS)

    Teoh, Lay Eng; Khoo, Hooi Ling

    2013-09-01

    This study deals with two major aspects of airlines, i.e. supply and demand management. The aspect of supply focuses on the mathematical formulation of an optimal fleet management model to maximize operational profit of the airlines while the aspect of demand focuses on the incorporation of mode choice modeling as parts of the developed model. The proposed methodology is outlined in two-stage, i.e. Fuzzy Analytic Hierarchy Process is first adopted to capture mode choice modeling in order to quantify the probability of probable phenomena (for aircraft acquisition/leasing decision). Then, an optimization model is developed as a probabilistic dynamic programming model to determine the optimal number and types of aircraft to be acquired and/or leased in order to meet stochastic demand during the planning horizon. The findings of an illustrative case study show that the proposed methodology is viable. The results demonstrate that the incorporation of mode choice modeling could affect the operational profit and fleet management decision of the airlines at varying degrees.

  17. Hamiltonian, Path Integral and BRST Formulations of the Vector Schwinger Model with a Photon Mass Term with Faddeevian Regularization

    NASA Astrophysics Data System (ADS)

    Kulshreshtha, Usha; Kulshreshtha, Daya Shankar; Vary, James P.

    2016-01-01

    Recently (in a series of papers) we have studied the vector Schwinger model with a photon mass term describing one-space one-time dimensional electrodynamics with mass-less fermions in the so-called standard regularization. In the present work, we study this model in the Faddeevian regularization (FR). This theory in the FR is seen to be gauge-non-invariant (GNI). We study the Hamiltonian and path integral quantization of this GNI theory. We then construct a gauge-invariant (GI) theory corresponding to this GNI theory using the Stueckelberg mechanism and recover the physical content of the original GNI theory from the newly constructed GI theory under some special gauge-choice. Further, we study the Hamiltonian, path integral and Becchi-Rouet-Stora and Tyutin formulations of the newly constructed GI theory under appropriate gauge-fixing conditions.

  18. On the formulation of the dynamic mixed subgrid-scale model

    NASA Astrophysics Data System (ADS)

    Vreman, Bert; Geurts, Bernard; Kuerten, Hans

    1994-12-01

    The dynamic mixed subgrid-scale model of Zang et al. [Phys. Fluids A 5, 3186 (1993)] (DMM1) is modified with respect to the incorporation of the similarity model in order to remove a mathematical inconsistency. Compared to DMM1, the magnitude of the dynamic model coefficient of the modified model (DMM2) is increased considerably, while it is still significantly smaller than as occurs in the dynamic subgrid-scale eddy-viscosity model of Germano [J. Fluid Mech. 238, 325 (1992)] (DSM). Large eddy simulations (LES) for the weakly compressible mixing layer are conducted using these three models and results are compared with direct numerical simulation (DNS) data. LES based on DMM1 gives a significant improvement over LES using DSM, while even better agreement is achieved with DMM2.

  19. Plan, formulate, and discuss a NASTRAN finite element model of the AH-64A helicopter airframe

    NASA Technical Reports Server (NTRS)

    Christ, Richard A.; Ferg, Douglas A.; Kilroy, Kevin A.; Toossi, Mostafa; Weisenburger, Richard K.

    1990-01-01

    A discussion of modeling plan objectives, followed by a description of the AH-64A aircraft including all general features, major components, and primary and structure definitions are presented. Following the aircraft description, a discussion of the modeling guidelines and model checkout procedure are provided. The NASTRAN finite element analysis is set up to be suitable to predict both static internal loads and vibrations. Finally, the results, schedule, and planned versus actual manhours for this work are presented.

  20. Application of remote sensing to hydrology. [for the formulation of watershed behavior models

    NASA Technical Reports Server (NTRS)

    Ambaruch, R.; Simmons, J. W.

    1973-01-01

    Streamflow forecasting and hydrologic modelling are considered in a feasibility assessment of using the data produced by remote observation from space and/or aircraft to reduce the time and expense normally involved in achieving the ability to predict the hydrological behavior of an ungaged watershed. Existing watershed models are described, and both stochastic and parametric techniques are discussed towards the selection of a suitable simulation model. Technical progress and applications are reported and recommendations are made for additional research.

  1. A one-dimensional interactive soil-atmosphere model for testing formulations of surface hydrology

    NASA Technical Reports Server (NTRS)

    Koster, Randal D.; Eagleson, Peter S.

    1990-01-01

    A model representing a soil-atmosphere column in a GCM is developed for off-line testing of GCM soil hydrology parameterizations. Repeating three representative GCM sensitivity experiments with this one-dimensional model demonstrates that, to first order, the model reproduces a GCM's sensitivity to imposed changes in parameterization and therefore captures the essential physics of the GCM. The experiments also show that by allowing feedback between the soil and atmosphere, the model improves on off-line tests that rely on prescribed precipitation, radiation, and other surface forcing.

  2. Integrated surface/subsurface permafrost thermal hydrology: Model formulation and proof-of-concept simulations

    DOE PAGESBeta

    Painter, Scott L.; Coon, Ethan T.; Atchley, Adam L.; Berndt, Markus; Garimella, Rao; Moulton, J. David; Svyatskiy, Daniil; Wilson, Cathy J.

    2016-08-11

    The need to understand potential climate impacts and feedbacks in Arctic regions has prompted recent interest in modeling of permafrost dynamics in a warming climate. A new fine-scale integrated surface/subsurface thermal hydrology modeling capability is described and demonstrated in proof-of-concept simulations. The new modeling capability combines a surface energy balance model with recently developed three-dimensional subsurface thermal hydrology models and new models for nonisothermal surface water flows and snow distribution in the microtopography. Surface water flows are modeled using the diffusion wave equation extended to include energy transport and phase change of ponded water. Variation of snow depth in themore » microtopography, physically the result of wind scour, is also modeled heuristically with a diffusion wave equation. The multiple surface and subsurface processes are implemented by leveraging highly parallel community software. Fully integrated thermal hydrology simulations on the tilted open book catchment, an important test case for integrated surface/subsurface flow modeling, are presented. Fine-scale 100-year projections of the integrated permafrost thermal hydrological system on an ice wedge polygon at Barrow Alaska in a warming climate are also presented. Finally, these simulations demonstrate the feasibility of microtopography-resolving, process-rich simulations as a tool to help understand possible future evolution of the carbon-rich Arctic tundra in a warming climate.« less

  3. Spectroscopic-Based Chemometric Models for Quantifying Low Levels of Solid-State Transitions in Extended Release Theophylline Formulations.

    PubMed

    Korang-Yeboah, Maxwell; Rahman, Ziyaur; Shah, Dhaval A; Khan, Mansoor A

    2016-01-01

    Variations in the solid state form of a pharmaceutical solid have profound impact on the product quality and clinical performance. Quantitative models that allow rapid and accurate determination of polymorphic changes in pharmaceutical products are essential in ensuring product quality throughout its lifecycle. This study reports the development and validation of chemometric models of Raman and near infrared spectroscopy (NIR) for quantifying the extent of pseudopolymorphic transitions of theophylline in extended release formulations. The chemometric models were developed using sample matrices consisting of the commonly used excipients and at the ratios in commercially available products. A combination of scatter removal (multiplicative signal correction and standard normal variate) and derivatization (Savitzky-Golay second derivative) algorithm were used for data pretreatment. Partial least squares and principal component regression models were developed and their performance assessed. Diagnostic statistics such as the root mean square error, correlation coefficient, bias and Q(2) were used as parameters to test the model fit and performance. The models developed had a good fit and performance as shown by the values of the diagnostic statistics. The model diagnostic statistics were similar for MSC-SG and SNV-SG treated spectra. Similarly, PLSR and PCR models had comparable performance. Raman chemometric models were slightly better than their corresponding NIR model. The Raman and NIR chemometric models developed had good accuracy and precision as demonstrated by closeness of the predicted values for the independent observations to the actual TMO content hence the developed models can serve as useful tools in quantifying and controlling solid state transitions in extended release theophylline products. PMID:26852844

  4. Comparison of the antifungal efficacy of terbinafine hydrochloride and ciclopirox olamine containing formulations against the dermatophyte Trichophyton rubrum in an infected nail plate model.

    PubMed

    Täuber, Anja; Müller-Goymann, Christel C

    2014-07-01

    Onychomycosis is a fungal infection mostly induced by dermatophytes such as Trichophyton rubrum. Due to slow nail growth, the treatment takes 3-9 months depending on the nail size and infected area. Hence, high efficacy of the active ingredient without systemic side effects is of major interest. To test the efficacy of an antifungal formulation, an appropriate in vitro model reflecting the in vivo situation as close as possible is required. In this study, a variety of antifungal formulations, i.e., commercial ones (Ciclopoli and Lamisil cream), those used in compounding pharmacies (Pentravan) as well as poloxamer 407-based systems, have been evaluated in an infected nail plate model. The active pharmaceutical ingredients (APIs) were ciclopirox olamine and terbinafine hydrochloride. The poloxamer 407-based formulations consisted of poloxamer 407, double distilled water, propylene glycol, isopropyl alcohol, medium chain triglycerides and either 1% ciclopirox olamine or 1% terbinafine hydrochloride as API, respectively. Former studies have shown high permeation rates of terbinafine hydrochloride from similar poloxamer 407-based formulations with dimethyl isosorbide instead of propylene glycol. The present contribution shows superior inhibition of T. rubrum growth from poloxamer 407-based formulations in comparison to the commercial Lamisil cream. Moreover, poloxamer 407-based formulations were equally effective as the nail lacquer Ciclopoli even though the poloxamer formulations contained only 1% of the drug instead of 8% in the marketed lacquer. Poloxamer 407-based systems containing ciclopirox olamine proved to be about as effective as similar terbinafine hydrochloride systems. PMID:24490976

  5. REGIONAL SCALE (1000 KM) MODEL OF PHOTOCHEMICAL AIR POLLUTION. PART 1. THEORETICAL FORMULATION

    EPA Science Inventory

    A theoretical framework for a multi-day 1000 km scale simulation model of photochemical oxidant is developed. It is structured in a highly modular form so that eventually the model can be applied through straightforward modifications to simulations of particulates, visibility and...

  6. The application of remote sensing to the development and formulation of hydrologic planning models

    NASA Technical Reports Server (NTRS)

    Castruccio, P. A.; Loats, H. L., Jr.; Fowler, T. R.; Frech, S. L.

    1975-01-01

    Regional hydrologic planning models built upon remote sensing capabilities and suited for ungaged watersheds are developed. The effectiveness of such models is determined along with which parameters impact most the minimization of errors associated with the prediction of peak flow events (floods). Emphasis is placed on peak flood prediction because of its significance to users for the purpose of planning, sizing, and designing waterworks.

  7. A self-adjusting flow dependent formulation for the classical Smagorinsky model coefficient

    NASA Astrophysics Data System (ADS)

    Ghorbaniasl, G.; Agnihotri, V.; Lacor, C.

    2013-05-01

    In this paper, we propose an efficient formula for estimating the model coefficient of a Smagorinsky model based subgrid scale eddy viscosity. The method allows vanishing eddy viscosity through a vanishing model coefficient in regions where the eddy viscosity should be zero. The advantage of this method is that the coefficient of the subgrid scale model is a function of the flow solution, including the translational and the rotational velocity field contributions. Furthermore, the value of model coefficient is optimized without using the dynamic procedure thereby saving significantly on computational cost. In addition, the method guarantees the model coefficient to be always positive with low fluctuation in space and time. For validation purposes, three test cases are chosen: (i) a fully developed channel flow at {mathopRenolimits} _tau = 180, 395, (ii) a fully developed flow through a rectangular duct of square cross section at {mathopRenolimits} _tau = 300, and (iii) a smooth subcritical flow past a stationary circular cylinder, at a Reynolds number of {mathopRenolimits} = 3900, where the wake is fully turbulent but the cylinder boundary layers remain laminar. A main outcome is the good behavior of the proposed model as compared to reference data. We have also applied the proposed method to a CT-based simplified human upper airway model, where the flow is transient.

  8. Formulation and calibration of a stochastic model form error representation for RANS

    NASA Astrophysics Data System (ADS)

    Oliver, Todd; Reuter, Bryan; Moser, Robert

    2014-11-01

    It is well-known that RANS turbulence models fail to accurately represent the effects of turbulence on the mean flow for many important flows. We consider probabilistic representations of this model inadequacy for wall-bounded flows. The particular probabilistic representations considered here take the form of stochastic differential equations that are loosely based on the Reynolds stress transport equations, but include random forcing to represent uncertainty due to the closure problem. This model is disretized using finite elements and a priori uncertainty quantification studies are conducted using Monte Carlo sampling. The results demonstrate that the resulting uncertainties in the mean velocity scale as desired with Reynolds number. In addition to the random forcing, the model contains a number of uncertain parameters. We demonstrate that these can be calibrated using available DNS data. The model is further tested via comparison against additional DNS data outside of the orignal calibration set.

  9. Conciliating the nonadditive entropy approach and the fractional model formulation when describing subdiffusion

    NASA Astrophysics Data System (ADS)

    Kosztołowicz, Tadeusz; Lewandowska, Katarzyna

    2012-06-01

    We consider here two different models describing subdiffusion. One of them is derived from Continuous Time Random Walk formalism and utilizes a subdiffusion equation with a fractional time derivative. The second model is based on Sharma-Mittal nonadditive entropy formalism where the subdiffusive process is described by a nonlinear equation with ordinary derivatives. Using these two models we describe the process of a substance released from a thick membrane and we find functions which determine the time evolution of the amount of substance remaining inside this membrane. We then find `the agreement conditions' under which these two models provide the same relation defining subdiffusion and give the same function characterizing the process of the released substance. These agreement conditions enable us to determine the relation between the parameters occuring in both models.

  10. Infected nail plate model made of human hair keratin for evaluating the efficacy of different topical antifungal formulations against Trichophyton rubrum in vitro.

    PubMed

    Lusiana; Reichl, Stephan; Müller-Goymann, Christel C

    2013-08-01

    A novel model of infected nail plate for testing the efficacy of topical antifungal formulations has been developed. This model utilized keratin film made of human hair keratin as a nail plate model. Subsequent to infection by Trichophyton rubrum, the common causative agent of onychomycosis, keratin films as infected nail plate models were treated with selected topical formulations, that is cream, gel, and nail lacquer. Bovine hoof was compared to keratin film. In contrast to the common antifungal susceptibility test, the antifungal drugs tested were applied as ready-to-use formulations because the vehicle may modify and control the drug action both in vitro and in vivo. Extrapolating the potency of an antifungal drug from an in vitro susceptibility test only would not be representative of the in vivo situation since these drugs are applied as ready-to-use formulations, for example as a nail lacquer. Although terbinafine has been acknowledged to be the most effective antifungal agent against T. rubrum, its antifungal efficacy was improved by its incorporation into an optimal formulation. Different gels proved superior to cream. Therefore, this study is able to discriminate between efficacies of different topical antifungal formulations based on their activities against T. rubrum. PMID:23419812

  11. Protein coated microcrystals formulated with model antigens and modified with calcium phosphate exhibit enhanced phagocytosis and immunogenicity☆

    PubMed Central

    Jones, Sarah; Asokanathan, Catpagavalli; Kmiec, Dorota; Irvine, June; Fleck, Roland; Xing, Dorothy; Moore, Barry; Parton, Roger; Coote, John

    2014-01-01

    Protein-coated microcrystals (PCMCs) were investigated as potential vaccine formulations for a range of model antigens. Presentation of antigens as PCMCs increased the antigen-specific IgG responses for all antigens tested, compared to soluble antigens. When compared to conventional aluminium-adjuvanted formulations, PCMCs modified with calcium phosphate (CaP) showed enhanced antigen-specific IgG responses and a decreased antigen-specific IgG1:IgG2a ratio, indicating the induction of a more balanced Th1/Th2 response. The rate of antigen release from CaP PCMCs, in vitro, decreased strongly with increasing CaP loading but their immunogenicity in vivo was not significantly different, suggesting the adjuvanticity was not due to a depot effect. Notably, it was found that CaP modification enhanced the phagocytosis of fluorescent antigen-PCMC particles by J774.2 murine monocyte/macrophage cells compared to soluble antigen or soluble PCMCs. Thus, CaP PCMCs may provide an alternative to conventional aluminium-based acellular vaccines to provide a more balanced Th1/Th2 immune response. PMID:24120484

  12. Classical and Quantum Formulations of S1xS2 and S3 Gowdy Models Coupled with Matter

    NASA Astrophysics Data System (ADS)

    Gómez Vergel, Daniel

    2009-10-01

    We explore the features of gravity in its quantum regime in a mathematically rigorous way by carrying out the classical and quantum formulations of some two-Killing symmetry reductions of general relativity which admit an exact Fock/Schrödinger quantization. Concretely, we analyze in depth the linearly polarized 3-handle (S1xS2) and 3-sphere (S3) Gowdy cosmological models coupled to massless scalar fields. Within the classical formulation, this study requires a careful application of modern differential geometry techniques and the Dirac-Bergmann theory of constrained systems. Regarding the quantization process, we analyze the construction of both Fock and Schrödinger representations, the unitarity of the time evolution, and the existence of semiclassical states for these systems by making use of the algebraic formalism of quantum theory and the theory of unitary implementation of symplectic transformations. Several appendices give additional information on the results attained in the main body of the thesis, going deeply into the relevant mathematical aspects of the text.

  13. Protein coated microcrystals formulated with model antigens and modified with calcium phosphate exhibit enhanced phagocytosis and immunogenicity.

    PubMed

    Jones, Sarah; Asokanathan, Catpagavalli; Kmiec, Dorota; Irvine, June; Fleck, Roland; Xing, Dorothy; Moore, Barry; Parton, Roger; Coote, John

    2014-07-16

    Protein-coated microcrystals (PCMCs) were investigated as potential vaccine formulations for a range of model antigens. Presentation of antigens as PCMCs increased the antigen-specific IgG responses for all antigens tested, compared to soluble antigens. When compared to conventional aluminium-adjuvanted formulations, PCMCs modified with calcium phosphate (CaP) showed enhanced antigen-specific IgG responses and a decreased antigen-specific IgG1:IgG2a ratio, indicating the induction of a more balanced Th1/Th2 response. The rate of antigen release from CaP PCMCs, in vitro, decreased strongly with increasing CaP loading but their immunogenicity in vivo was not significantly different, suggesting the adjuvanticity was not due to a depot effect. Notably, it was found that CaP modification enhanced the phagocytosis of fluorescent antigen-PCMC particles by J774.2 murine monocyte/macrophage cells compared to soluble antigen or soluble PCMCs. Thus, CaP PCMCs may provide an alternative to conventional aluminium-based acellular vaccines to provide a more balanced Th1/Th2 immune response. PMID:24120484

  14. Multi-scale defect interactions in high-rate brittle material failure. Part I: Model formulation and application to ALON

    NASA Astrophysics Data System (ADS)

    Tonge, Andrew L.; Ramesh, K. T.

    2016-01-01

    Within this two part series we develop a new material model for ceramic protection materials to provide an interface between microstructural parameters and bulk continuum behavior to provide guidance for materials design activities. Part I of this series focuses on the model formulation that captures the strength variability and strain rate sensitivity of brittle materials and presents a statistical approach to assigning the local flaw distribution within a specimen. The material model incorporates a Mie-Grüneisen equation of state, micromechanics based damage growth, granular flow and dilatation of the highly damaged material, and pore compaction for the porosity introduced by granular flow. To provide initial qualitative validation and illustrate the usefulness of the model, we use the model to investigate Edge on Impact experiments (Strassburger, 2004) on Aluminum Oxynitride (AlON), and discuss the interactions of multiple mechanisms during such an impact event. Part II of this series is focused on additional qualitative validation and using the model to suggest material design directions for boron carbide.

  15. Maximum likelihood model based on minor allele frequencies and weighted Max-SAT formulation for haplotype assembly.

    PubMed

    Mousavi, Sayyed R; Khodadadi, Ilnaz; Falsafain, Hossein; Nadimi, Reza; Ghadiri, Nasser

    2014-06-01

    Human haplotypes include essential information about SNPs, which in turn provide valuable information for such studies as finding relationships between some diseases and their potential genetic causes, e.g., for Genome Wide Association Studies. Due to expensiveness of directly determining haplotypes and recent progress in high throughput sequencing, there has been an increasing motivation for haplotype assembly, which is the problem of finding a pair of haplotypes from a set of aligned fragments. Although the problem has been extensively studied and a number of algorithms have already been proposed for the problem, more accurate methods are still beneficial because of high importance of the haplotypes information. In this paper, first, we develop a probabilistic model, that incorporates the Minor Allele Frequency (MAF) of SNP sites, which is missed in the existing maximum likelihood models. Then, we show that the probabilistic model will reduce to the Minimum Error Correction (MEC) model when the information of MAF is omitted and some approximations are made. This result provides a novel theoretical support for the MEC, despite some criticisms against it in the recent literature. Next, under the same approximations, we simplify the model to an extension of the MEC in which the information of MAF is used. Finally, we extend the haplotype assembly algorithm HapSAT by developing a weighted Max-SAT formulation for the simplified model, which is evaluated empirically with positive results. PMID:24491253

  16. Modeling of adsorption isotherms of water vapor on Tunisian olive leaves using statistical mechanical formulation

    NASA Astrophysics Data System (ADS)

    Knani, S.; Aouaini, F.; Bahloul, N.; Khalfaoui, M.; Hachicha, M. A.; Ben Lamine, A.; Kechaou, N.

    2014-04-01

    Analytical expression for modeling water adsorption isotherms of food or agricultural products is developed using the statistical mechanics formalism. The model developed in this paper is further used to fit and interpret the isotherms of four varieties of Tunisian olive leaves called “Chemlali, Chemchali, Chetoui and Zarrazi”. The parameters involved in the model such as the number of adsorbed water molecules per site, n, the receptor sites density, NM, and the energetic parameters, a1 and a2, were determined by fitting the experimental adsorption isotherms at temperatures ranging from 303 to 323 K. We interpret the results of fitting. After that, the model is further applied to calculate thermodynamic functions which govern the adsorption mechanism such as entropy, the free enthalpy of Gibbs and the internal energy.

  17. ATMOSPHERIC MERCURY SIMULATION USING THE CMAQ MODEL: FORMULATION DESCRIPTION AND ANALYSIS OF WET DEPOSITION RESULTS

    EPA Science Inventory

    The Community Multiscale Air Quality (CMAQ) modeling system has recently been adapted to simulate the emission, transport, transformation and deposition of atmospheric mercury in three distinct forms; elemental mercury gas, reactive gaseous mercury, and particulate mercury. Emis...

  18. Equivalent Sensor Radiance Generation and Remote Sensing from Model Parameters. Part 1; Equivalent Sensor Radiance Formulation

    NASA Technical Reports Server (NTRS)

    Wind, Galina; DaSilva, Arlindo M.; Norris, Peter M.; Platnick, Steven E.

    2013-01-01

    In this paper we describe a general procedure for calculating equivalent sensor radiances from variables output from a global atmospheric forecast model. In order to take proper account of the discrepancies between model resolution and sensor footprint the algorithm takes explicit account of the model subgrid variability, in particular its description of the probably density function of total water (vapor and cloud condensate.) The equivalent sensor radiances are then substituted into an operational remote sensing algorithm processing chain to produce a variety of remote sensing products that would normally be produced from actual sensor output. This output can then be used for a wide variety of purposes such as model parameter verification, remote sensing algorithm validation, testing of new retrieval methods and future sensor studies. We show a specific implementation using the GEOS-5 model, the MODIS instrument and the MODIS Adaptive Processing System (MODAPS) Data Collection 5.1 operational remote sensing cloud algorithm processing chain (including the cloud mask, cloud top properties and cloud optical and microphysical properties products.) We focus on clouds and cloud/aerosol interactions, because they are very important to model development and improvement.

  19. Stability constraints for oceanic numerical models: implications for the formulation of time and space discretizations

    NASA Astrophysics Data System (ADS)

    Lemarié, F.; Debreu, L.; Madec, G.; Demange, J.; Molines, J. M.; Honnorat, M.

    2015-08-01

    Except for vertical diffusion (and possibly the external mode and bottom drag), oceanic models usually rely on explicit time-stepping algorithms subject to Courant-Friedrichs-Lewy (CFL) stability criteria. Implicit methods could be unconditionally stable, but an algebraic system must be solved at each time step and other considerations such as accuracy and efficiency are less straightforward to achieve. Depending on the target application, the process limiting the maximum allowed time-step is generally different. In this paper, we introduce offline diagnostics to predict stability limits associated with internal gravity waves, advection, diffusion, and rotation. This suite of diagnostics is applied to a set of global, regional and coastal numerical simulations with several horizontal/vertical resolutions and different numerical models. We show that, for resolutions finer that 1/2°, models with an Eulerian vertical coordinate are generally constrained by vertical advection in a few hot spots and that numerics must be extremely robust to changes in Courant number. Based on those results, we review the stability and accuracy of existing numerical kernels in vogue in primitive equations oceanic models with a focus on advective processes and the dynamics of internal waves. We emphasize the additional value of studying the numerical kernel of oceanic models in the light of coupled space-time approaches instead of studying the time schemes independently from spatial discretizations. From this study, we suggest some guidelines for the development of temporal schemes in future generation multi-purpose oceanic models.

  20. Amplification of intrinsic emittance due to rough metal cathodes: Formulation of a parameterization model

    NASA Astrophysics Data System (ADS)

    Charles, T. K.; Paganin, D. M.; Dowd, R. T.

    2016-08-01

    Intrinsic emittance is often the limiting factor for brightness in fourth generation light sources and as such, a good understanding of the factors affecting intrinsic emittance is essential in order to be able to decrease it. Here we present a parameterization model describing the proportional increase in emittance induced by cathode surface roughness. One major benefit behind the parameterization approach presented here is that it takes the complexity of a Monte Carlo model and reduces the results to a straight-forward empirical model. The resulting models describe the proportional increase in transverse momentum introduced by surface roughness, and are applicable to various metal types, photon wavelengths, applied electric fields, and cathode surface terrains. The analysis includes the increase in emittance due to changes in the electric field induced by roughness as well as the increase in transverse momentum resultant from the spatially varying surface normal. We also compare the results of the Parameterization Model to an Analytical Model which employs various approximations to produce a more compact expression with the cost of a reduction in accuracy.

  1. Reversible Parallel Discrete Event Formulation of a TLM-based Radio Signal Propagation Model

    SciTech Connect

    Seal, Sudip K; Perumalla, Kalyan S

    2011-01-01

    Radio signal strength estimation is essential in many applications, including the design of military radio communications and industrial wireless installations. For scenarios with large or richly- featured geographical volumes, parallel processing is required to meet the memory and computa- tion time demands. Here, we present a scalable and efficient parallel execution of the sequential model for radio signal propagation recently developed by Nutaro et al. Starting with that model, we (a) provide a vector-based reformulation that has significantly lower computational overhead for event handling, (b) develop a parallel decomposition approach that is amenable to reversibility with minimal computational overheads, (c) present a framework for transparently mapping the conservative time-stepped model into an optimistic parallel discrete event execution, (d) present a new reversible method, along with its analysis and implementation, for inverting the vector-based event model to be executed in an optimistic parallel style of execution, and (e) present performance results from implementation on Cray XT platforms. We demonstrate scalability, with the largest runs tested on up to 127,500 cores of a Cray XT5, enabling simulation of larger scenarios and with faster execution than reported before on the radio propagation model. This also represents the first successful demonstration of the ability to efficiently map a conservative time-stepped model to an optimistic discrete-event execution.

  2. An accurate elasto-plastic frictional tangential force displacement model for granular-flow simulations: Displacement-driven formulation

    NASA Astrophysics Data System (ADS)

    Zhang, Xiang; Vu-Quoc, Loc

    2007-07-01

    We present in this paper the displacement-driven version of a tangential force-displacement (TFD) model that accounts for both elastic and plastic deformations together with interfacial friction occurring in collisions of spherical particles. This elasto-plastic frictional TFD model, with its force-driven version presented in [L. Vu-Quoc, L. Lesburg, X. Zhang. An accurate tangential force-displacement model for granular-flow simulations: contacting spheres with plastic deformation, force-driven formulation, Journal of Computational Physics 196(1) (2004) 298-326], is consistent with the elasto-plastic frictional normal force-displacement (NFD) model presented in [L. Vu-Quoc, X. Zhang. An elasto-plastic contact force-displacement model in the normal direction: displacement-driven version, Proceedings of the Royal Society of London, Series A 455 (1991) 4013-4044]. Both the NFD model and the present TFD model are based on the concept of additive decomposition of the radius of contact area into an elastic part and a plastic part. The effect of permanent indentation after impact is represented by a correction to the radius of curvature. The effect of material softening due to plastic flow is represented by a correction to the elastic moduli. The proposed TFD model is accurate, and is validated against nonlinear finite element analyses involving plastic flows in both the loading and unloading conditions. The proposed consistent displacement-driven, elasto-plastic NFD and TFD models are designed for implementation in computer codes using the discrete-element method (DEM) for granular-flow simulations. The model is shown to be accurate and is validated against nonlinear elasto-plastic finite-element analysis.

  3. Formulation, Implementation and Validation of a Two-Fluid model in a Fuel Cell CFD Code

    SciTech Connect

    Kunal Jain, Vernon Cole, Sanjiv Kumar and N. Vaidya

    2008-11-01

    Water management is one of the main challenges in PEM Fuel Cells. While water is essential for membrane electrical conductivity, excess liquid water leads to ooding of catalyst layers. Despite the fact that accurate prediction of two-phase transport is key for optimal water management, understanding of the two-phase transport in fuel cells is relatively poor. Wang et. al. [1], [2] have studied the two-phase transport in the channel and diffusion layer separately using a multiphase mixture model. The model fails to accurately predict saturation values for high humidity inlet streams. Nguyen et. al. [3] developed a two-dimensional, two-phase, isothermal, isobaric, steady state model of the catalyst and gas diffusion layers. The model neglects any liquid in the channel. Djilali et. al. [4] developed a three-dimensional two-phase multicomponent model. The model is an improvement over previous models, but neglects drag between the liquid and the gas phases in the channel. In this work, we present a comprehensive two- fluid model relevant to fuel cells. Models for two-phase transport through Channel, Gas Diffusion Layer (GDL) and Channel-GDL interface, are discussed. In the channel, the gas and liquid pressures are assumed to be same. The surface tension effects in the channel are incorporated using the continuum surface force (CSF) model. The force at the surface is expressed as a volumetric body force and added as a source to the momentum equation. In the GDL, the gas and liquid are assumed to be at different pressures. The difference in the pressures (capillary pressure) is calculated using an empirical correlations. At the Channel-GDL interface, the wall adhesion affects need to be taken into account. SIMPLE-type methods recast the continuity equation into a pressure-correction equation, the solution of which then provides corrections for velocities and pressures. However, in the two-fluid model, the presence of two phasic continuity equations gives more freedom and

  4. Comparison of nonideal sorption formulations in modeling the transport of phthalate esters through packed soil columns

    NASA Astrophysics Data System (ADS)

    Maraqa, Munjed A.; Zhao, Xianda; Lee, Jae-ug; Allan, Fathi; Voice, Thomas C.

    2011-07-01

    Sorption of dimethyl phthalate (DMP), diethyl phthalate (DEP) and dipropyl phthalate (DPP) to two soil materials that vary in organic matter content was investigated using miscible displacement experiments under saturated flow conditions. Generated breakthrough curves (BTCs) were inversely simulated using linear, equilibrium sorption (LE), nonlinear, equilibrium sorption (NL), linear, first-order nonequilibrium sorption (LFO), linear, radial diffusion (LRD), and nonlinear, first-order nonequilibrium sorption (NFO) models. The Akaike information criterion was utilized to determine the preferred model. The LE model could not adequately describe phthalate ester (PE) BTCs in higher organic matter soil or for more hydrophobic PEs. The LFO and LRD models adequately described the BTCs but a slight improvement in curve-fitting was gained in some cases when the NFO model was used. However, none of the models could properly describe the desorptive tail of DPP for the high organic matter soil. Transport of DPP through this soil was adequately predicted when degradation or sorption hysteresis was considered. Using the optimized parameter values along with values reported by others it was shown that the organic carbon distribution coefficient ( Koc) of PEs correlates well with the octanol/water partition coefficient ( Kow). Also, a strong relationship was found between the first-order sorption rate coefficient normalized to injection pulse size and compound residence time. A similar trend of timescale dependence was found for the rate parameter in the radial diffusion model. Results also revealed that the fraction of instantaneous sorption sites is dependent on Kow and appears to decrease with the increase in the sorption rate parameter.

  5. Fine-tuning of DDES and IDDES formulations to the k-ω shear stress transport model

    NASA Astrophysics Data System (ADS)

    Gritskevich, M. S.; Garbaruk, A. V.; Menter, F. R.

    2013-06-01

    Modifications are proposed of two recently developed hybrid CFD (computational fluid dynamics) strategies, Delayed Detached Eddy Simulation (DDES), and DDES with Improved wall-modeling capability (IDDES). The modifications are aimed at fine-tuning of these approaches to the k-ω SST (shear stress transport) background RANS (Reynolds-averaged Navier-Stokes) model. The first one includes recalibrated empirical constants in the shielding function of the Spalart-Allmaras (SA) based DDES which are shown to be suboptimal (not providing a needed level of elimination of the Model Stress Depletion (MSD)) for the SST-based DDES model. For the SST-IDDES variant, in addition to that, a simplification of the original SA-based formulation is proposed, which does not cause any visible degradation of the model performance. Both modifications are extensively tested on a range of attached and separated flows (developed channel, backward-facing step, periodic hills, wall-mounted hump, and hydrofoil with trailing edge separation).

  6. Invariant formulation for dispersed transverse isotropy in aortic heart valves: An efficient means for modeling fiber splay

    SciTech Connect

    Freed, Alan D.; Einstein, Daniel R.; Vesely, Ivan

    2005-11-01

    Most soft tissues possess an oriented architecture of collagen fiber bundles, conferring both anisotropy and nonlinearity to their elastic behavior. Transverse isotropy has often been assumed for a subset of these tissues that have a single macroscopically-identifiable preferred fiber direction. Micro-structural studies, however, suggest that, in some tissues, collagen fibers are approximately normally distributed about a mean preferred fiber direction. Structural constitutive equations that account for this dispersion of fibers have been shown to capture the mechanical complexity of these tissues quite well. Such descriptions, however, are computationally cumbersome for two-dimensional (2D) fiber distributions, let alone for fully three-dimensional (3D) fiber populations. In this paper, we develop a new constitutive law for such tissues, based on a novel invariant theory for dispersed transverse isotropy. The invariant theory is based on a novel closed-form ''splay invariant'' that can easily handle 3D fiber populations, and that only requires a single parameter in the 2D case. The model is polyconvex and fits biaxial data for aortic valve tissue as accurately as the standard structural model. Modification of the fiber stress-strain law requires no re-formulation of the constitutive tangent matrix, making the model flexible for different types of soft tissues. Most importantly, the model is computationally expedient in a finite-element analysis, demonstrated by modeling a bioprosthetic heart valve.

  7. Boundary conditions and the generalized metric formulation of the double sigma model

    NASA Astrophysics Data System (ADS)

    Ma, Chen-Te

    2015-09-01

    Double sigma model with strong constraints is equivalent to the ordinary sigma model by imposing a self-duality relation. The gauge symmetries are the diffeomorphism and one-form gauge transformation with the strong constraints. We consider boundary conditions in the double sigma model from three ways. The first way is to modify the Dirichlet and Neumann boundary conditions with a fully O (D, D) description from double gauge fields. We perform the one-loop β function for the constant background fields to find low-energy effective theory without using the strong constraints. The low-energy theory can also have O (D, D) invariance as the double sigma model. The second way is to construct different boundary conditions from the projectors. The third way is to combine the antisymmetric background field with field strength to redefine an O (D, D) generalized metric. We use this generalized metric to reconstruct a consistent double sigma model with the classical and quantum equivalence.

  8. Formulation of an experimental substructure model using a Craig-Bampton based transmission simulator

    DOE PAGESBeta

    Kammer, Daniel C.; Allen, Matthew S.; Mayes, Randall L.

    2015-09-26

    An experimental–analytical substructuring is attractive when there is motivation to replace one or more system subcomponents with an experimental model. This experimentally derived substructure can then be coupled to finite element models of the rest of the structure to predict the system response. The transmission simulator method couples a fixture to the component of interest during a vibration test in order to improve the experimental model for the component. The transmission simulator is then subtracted from the tested system to produce the experimental component. This method reduces ill-conditioning by imposing a least squares fit of constraints between substructure modal coordinatesmore » to connect substructures, instead of directly connecting physical interface degrees of freedom. This paper presents an alternative means of deriving the experimental substructure model, in which a Craig–Bampton representation of the transmission simulator is created and subtracted from the experimental measurements. The corresponding modal basis of the transmission simulator is described by the fixed-interface modes, rather than free modes that were used in the original approach. Moreover, these modes do a better job of representing the shape of the transmission simulator as it responds within the experimental system, leading to more accurate results using fewer modes. The new approach is demonstrated using a simple finite element model based example with a redundant interface.« less

  9. Formulation of an experimental substructure model using a Craig-Bampton based transmission simulator

    SciTech Connect

    Kammer, Daniel C.; Allen, Matthew S.; Mayes, Randall L.

    2015-09-26

    An experimental–analytical substructuring is attractive when there is motivation to replace one or more system subcomponents with an experimental model. This experimentally derived substructure can then be coupled to finite element models of the rest of the structure to predict the system response. The transmission simulator method couples a fixture to the component of interest during a vibration test in order to improve the experimental model for the component. The transmission simulator is then subtracted from the tested system to produce the experimental component. This method reduces ill-conditioning by imposing a least squares fit of constraints between substructure modal coordinates to connect substructures, instead of directly connecting physical interface degrees of freedom. This paper presents an alternative means of deriving the experimental substructure model, in which a Craig–Bampton representation of the transmission simulator is created and subtracted from the experimental measurements. The corresponding modal basis of the transmission simulator is described by the fixed-interface modes, rather than free modes that were used in the original approach. Moreover, these modes do a better job of representing the shape of the transmission simulator as it responds within the experimental system, leading to more accurate results using fewer modes. The new approach is demonstrated using a simple finite element model based example with a redundant interface.

  10. Formulation of an experimental substructure model using a Craig-Bampton based transmission simulator

    NASA Astrophysics Data System (ADS)

    Kammer, Daniel C.; Allen, Mathew S.; Mayes, Randy L.

    2015-12-01

    Experimental-analytical substructuring is attractive when there is motivation to replace one or more system subcomponents with an experimental model. This experimentally derived substructure can then be coupled to finite element models of the rest of the structure to predict the system response. The transmission simulator method couples a fixture to the component of interest during a vibration test in order to improve the experimental model for the component. The transmission simulator is then subtracted from the tested system to produce the experimental component. The method reduces ill-conditioning by imposing a least squares fit of constraints between substructure modal coordinates to connect substructures, instead of directly connecting physical interface degrees of freedom. This paper presents an alternative means of deriving the experimental substructure model, in which a Craig-Bampton representation of the transmission simulator is created and subtracted from the experimental measurements. The corresponding modal basis of the transmission simulator is described by the fixed-interface modes, rather than free modes that were used in the original approach. These modes do a better job of representing the shape of the transmission simulator as it responds within the experimental system, leading to more accurate results using fewer modes. The new approach is demonstrated using a simple finite element model based example with a redundant interface.