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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Numerical Modeling Framework for Flocculation and Cohesive Sediment Transport in the Wave Bottom Boundary Layer

Flocculation, a critical process in coastal and estuarine systems, plays a significant role in sediment transport, nutrient cycling, and ecological health. This study develops a cohesive sediment transport modeling framework tailored to the wave bottom boundary layer under dilute and equilibrium conditions, explicitly incorporating flocculation effects via a Population Balance Equation (PBE). Using Direct Numerical Simulation, six baseline cases, each with a distinct sediment concentration profile resulting from a constant settling velocity and critical erosion shear stress, are generated to drive the PBE flocculation model for given floc yield strength and stickiness. Results reveal that flocculation significantly influences sediment concentration profiles promoting three distinct stages, well‐mixed, transition to lutocline, and well‐developed lutocline. At low concentrations with well‐mixed profiles, cohesive floc properties are less significant, and turbulence is a main flocculation driver. In contrast, as concentration increases, cohesive floc properties become crucial, facilitating lutocline formation. Here, the analysis also highlights limitations of depth‐averaged settling velocity as a parameterization. It is suitable for well‐mixed and transitional profiles but fails in well‐developed lutoclines, where empirical formulations that explicitly incorporate turbulent shear rate and sediment concentration better capture variability. This study underscores the necessity of incorporating flocculation effects into sediment transport models to enhance predictions of sediment dynamics in wave bottom boundary layers.

Penaloza‐Giraldo, Jorge A. [Oak Ridge National Lab↗
NASA NTRS1983

A coupled ice-ocean model of upwelling in the marginal ice zone

A dynamical coupled ice-ocean numerical model for the marginal ice zone (MIZ) is suggested and used to study upwelling dynamics in the MIZ. The nonlinear sea ice model has a variable ice concentration and includes internal ice stress. The model is forced by stresses on the air/ocean and air/ice surfaces. The main coupling between the ice and the ocean is in the form of an interfacial stress on the ice/ocean interface. The ocean model is a linear reduced gravity model. The wind stress exerted by the atmosphere on the ocean is proportional to the fraction of open water, while the interfacial stress ice/ocean is proportional to the concentration of ice. A new mechanism for ice edge upwelling is suggested based on a geostrophic equilibrium solution for the sea ice medium. The upwelling reported in previous models invoking a stationary ice cover is shown to be replaced by a weak downwelling due to the ice motion. Most of the upwelling dynamics can be understood by analysis of the divergence of the across ice edge upper ocean transport. On the basis of numerical model, an analytical model is suggested that reproduces most of the upwelling dynamics of the more complex numerical model.

Roed, L. P.↗
NASA NTRS1987

Remarks on the stability analysis of reactive flows

A simple model of compressible reacting flow is studied. First, a dispersion relation is derived for the linearized problem making a distinction between frozen and equilibrium sound speed. Second, the stability of the Von Neumann-Richtmyer scheme applied to this model is studied. A natural generalization of the C.F.L. condition is found.

Scheurer, B.↗
DOE OSTI2022

Acid-Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers

Peptide amphiphiles are a class of molecules that can self-assemble into a variety of supramolecular structures, including high-aspect-ratio nanofibers. It is challenging to model and predict the charges in these supramolecular nanofibers because the ionization state of the peptides are not fixed but liable to change due to the acid-base equilibrium that is coupled to the structural organization of the peptide amphiphile molecules. Here, we have developed a theoretical model to describe and predict the amount of charge found on self-assembled peptide amphiphiles as a function of pH and ion concentration. In particular, we computed the amount of charge of peptide amphiphiles nanofibers with the sequence C 16 − V 2 A 2 E 2 . In our theoretical formulation, we consider charge regulation of the carboxylic acid groups, which involves the acid-base chemical equilibrium of the glutamic acid residues and the possibility of ion condensation. The charge regulation is coupled with the local dielectric environment by allowing for a varying dielectric constant that also includes a position-dependent electrostatic solvation energy for the charged species. We find that the charges on the glutamic acid residues of the peptide amphiphile nanofiber are much lower than the same functional group in aqueous solution. There is a strong coupling between the charging via the acid-base equilibrium and the local dielectric environment. Our model predicts a much lower degree of deprotonation for a position-dependent relative dielectric constant compared to a constant dielectric background. Furthermore, the shape and size of the electrostatic potential as well as the counterion distribution are quantitatively and qualitatively different. These results indicate that an accurate model of peptide amphiphile self-assembly must take into account charge regulation of acidic groups through acid–base equilibria and ion condensation, as well as coupling to the local dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Chromosphere flare models

Further calculated results based on the F1 and F2 chromospheric models of Machado et al. (1980) are presented in addition to results from a model with enhanced temperatures relative to the weak-flare model F1 in the upper photosphere and low chromosphere, and from a model with enhanced temperatures relative to the strong flare model F2 in the upper chromosphere. The coupled equations of statistical equilibrium and radiative transfer for H, H(-), He I-II, C I-IV, Si I-II, Mg I-II, Fe, Al, O I-II, Na, and Ca II are solved, and the overall absorption and emission of radiation by lines throughout the spectrum are determined by means of a reduced set of opacities taken from a compilation of over 10 million lines. Semiempirical models show that the white light flare continuum may arise by extreme chromospheric overheating, as well as by an enhancement of the minimum temperature region.

Avrett, E. H.↗
DOE OSTI2020

The impact of autonomous vehicles on commute ridesharing with uncertain work end time

The uncertainty in work end time can prevent ridesharing between two commuters with identical home and work locations. This effect can be alleviated by autonomous vehicles (AV): when two commuters share a ride from home to work, if the realized work end times result in a long wait between the two, an additional AV can be easily repositioned from home to work, whereas with regular human-driven vehicles one has to either bear the long wait or request expensive taxi service. This observation implies that AVs have great potential for increasing commute ridesharing. To study this effect, we develop evening commute bottleneck models with uncertain work end time and establish mode choice equilibrium for the round-trip commute. We find that, with regular vehicles, because of the expected waiting cost caused by work end time uncertainty, commuters typically do not share rides even though they have the same home and work locations. With AVs, commuters always share rides for the morning commute, and they also share rides for the evening commute if their work end times turn out to be close; otherwise, they reposition an additional AV to pick one of them up. Finally, our numerical examples show that AVs can encourage commute ridesharing and significantly reduce the expected round-trip travel costs for commuters.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

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

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.

Saville, D. A.↗
NASA NTRS1989

A critical comparison of turbulence models for homogeneous shear flows in a rotating frame

A variety of turbulence models, including five second-order closure models and four two equation models, are tested for the problem of homogeneous turbulent shear flow in a rotating frame. The model predictions for the time evolution of the turbulent kinetic energy and dissipation rate, as well as those for the equilibrium states, are compared with the results of physical and numerical experiments. Most of the two-equation models predict the same results for all rotation rates (omega/S) in which there is an exponential time growth of the turbulent kinetic energy and dissipation rate. The second-order closures are qualitatively superior since, consistent with physical and numerical experiments, they only predict this type of unstable flow for intermediate rotation rates in the range -0.1 less than or equal to omega/S less than or equal to 1.6. For rotation rates outside this range, there is an exchange of stabilities with a solution whose kinetic energy and dissipation rate decay with time. Although the second-order closures are superior to the two-equation models, there are still problems with the quantitative accuracy of their predictions.

Speziale, Charles G.↗
NASA NTRS1989

A critical comparison of turbulence models for homogeneous shear flows in a rotating frame

A variety of turbulence models, including five second-order closure models and four two equation models, are tested for the problem of homogeneous turbulent shear flow in a rotating frame. The model predictions for the time evolution of the turbulent kinetic energy and dissipation rate, as well as those for the equilibrium states, are compared with the results of physical and numerical experiments. Most of the two-equation models predict the same results for all rotation rates (omega/S) in which there is an exponential time growth of the turbulent kinetic energy and dissipation rate. The second-order closures are qualitatively superior since, consistent with physical and numerical experiments, they only predict this type of unstable flow for intermediate rotation rates in the range -0.1 less than or equal to omega/S less than or equal to 1.6. For rotation rates outside this range, there is an exchange of stabilities with a solution whose kinetic energy and dissipation rate decay with time. Although the second-order closures are superior to the two-equation models, there are still problems with the quantitative accuracy of thier predictions.

Speziale, Charles G.↗
NASA NTRS1990

A critical comparison of turbulence models for homogeneous shear flows in a rotating frame

A variety of turbulence models, including five second-order closure models and four two equation models, are tested for the problem of homogeneous turbulent shear flow in a rotating frame. The model predictions for the time evolution of the turbulent kinetic energy and dissipation rate, as well as those for the equilibrium states, are compared with the results of physical and numerical experiments. Most of the two-equation models predict the same results for all rotation rates (omega/S) in which there is an exponential time growth of the turbulent kinetic energy and dissipation rate. The second-order closures are qualitatively superior since, consistent with physical and numerical experiments, they only predict this type of unstable flow for intermediate rotation rates in the range -0.1 less than or equal to omega/S less than or equal to 1.6. For rotation rates outside this range, there is an exchange of stabilities with a solution whose kinetic energy and dissipation rate decay with time. Although the second-order closures are superior to the two-equation models, there are still problems with the quantitative accuracy of their predictions.

Speziale, Charles G.↗
NASA NTRS1993

Generalized Smagorinsky model for anisotropic grids

The paper revises the Smagorinsky subgrid model to properly account for grid anisotropy on the basis of energy equilibrium considerations in isotropic turbulence. For moderate resolution anisotropies, Deardorff's (1970) estimate involving an equivalent grid scale Delta(eq) = (Delta1 Delta2 Delta3) exp 1/3 is given a rigorous basis. It is argued that the results obtained should be used in conjunction with the dynamic model of Germano et al. (1991) whenever the anisotropy of the test filter differs significantly from that of the basic grid.

Scotti, Alberto↗
NASA NTRS1982

Non-isothermal effects on SO2 absorption by water droplets. I - Model development. II - Results and discussion

An analytic model of SO2 absorption in a falling water droplet is developed and a simulation of SO2 washout is performed. Nonisothermic effects on drop growth, droplet physical parameters, reaction rates, and multicomponent diffusion are treated in the model. The gas-liquid interface is assumed to be at equilibrium, and interfacial resistance is negligible. Raindrops are simulated as falling from a 2 km height through an atmospheric region containing SO2. The droplets decrease in size from evaporation and cooling, and their slightly basic pH aids SO2 absorption. The simulation indicates higher SO2 absorption at higher altitudes, and desorption may occur at ground level. Isothermal effects are concluded to be significant, and quantification of effects will depend on further modelling.

Reda, M.↗
NASA NTRS1986

Satellite attitude motion models for capture and retrieval investigations

The primary purpose of this research is to provide mathematical models which may be used in the investigation of various aspects of the remote capture and retrieval of uncontrolled satellites. Emphasis has been placed on analytical models; however, to verify analytical solutions, numerical integration must be used. Also, for satellites of certain types, numerical integration may be the only practical or perhaps the only possible method of solution. First, to provide a basis for analytical and numerical work, uncontrolled satellites were categorized using criteria based on: (1) orbital motions, (2) external angular momenta, (3) internal angular momenta, (4) physical characteristics, and (5) the stability of their equilibrium states. Several analytical solutions for the attitude motions of satellite models were compiled, checked, corrected in some minor respects and their short-term prediction capabilities were investigated. Single-rigid-body, dual-spin and multi-rotor configurations are treated. To verify the analytical models and to see how the true motion of a satellite which is acted upon by environmental torques differs from its corresponding torque-free motion, a numerical simulation code was developed. This code contains a relatively general satellite model and models for gravity-gradient and aerodynamic torques. The spacecraft physical model for the code and the equations of motion are given. The two environmental torque models are described.

Cochran, John E., Jr.↗
DOE OSTI2022

Differences in chemical evolution between isolated and embedded prestellar cores

Models of prestellar cores often assume that the cores are isolated from their environment – material outside the core boundary plays no role in the subsequent evolution. This is unlikely to be the case in reality, where cores are located within hierarchically substructured molecular clouds. Here, we investigate the dynamical and chemical evolution of prestellar cores, modelled as Bonnor–Ebert spheres, and show that the density of the ambient medium has a large impact on the resulting chemical properties of the cores. Models embedded in high-density, low-temperature surroundings have greatly enhanced abundances of several molecules, such as CO and CS, compared to models with more diffuse surroundings, corresponding to relatively isolated cores. The predicted intensities and profile shapes of molecular lines are also affected. The density of the ambient medium has a stronger effect on the chemical evolution than whether the cores are initially in or out of equilibrium. This suggests that the impact of environment cannot be neglected when modelling chemistry in prestellar cores; the results of these models are highly sensitive to the assumptions made about the core surroundings.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Modeling radiative transfer in molecular clouds. 1: HCO(+) in the star-forming region W49A North

A new general multilevel, non-Local Thermodynamic Equilibrium (LTE) radiative transfer code, valid for any velocity field, is applied to HCO(+) observations of W49A North. Three classes of collapse models are considered: free-fall collapse (v proportional to 1/sq. root of r), rho proportional to r(exp -3/2) throughout the molecular cloud, successfully reproduces the features of the observations and gives the best fit to the J = 1-0 and J = 3-2 profiles both toward the prominent H II component G of W49A North and off the center. In addition to a slow radial fall-off of density, the theoretical modeling implies the following for the molecular cloud: the large line widths result from motions occurring within the inner 1 pc, and there are probably one or more fragments with peculiar velocities within this same region.

Dickel, Helene R.↗
NASA NTRS1990

The collisional evolution of the spin of a nonspherical body

The nonspherical shapes of asteroids are considered through a generalization of the Harris (1979) model of asteroid spin rates' collisional evolution. Since a body in spin equilibrium rotates about its axis of maximum moment of inertia, the computation of the mean-squared impact parameter through averaging over all directions of flux is not strictly valid; nevertheless, these complications have been found not to alter the conclusions reachable by means of the simpler model.

Harris, A. W.↗
DOE OSTI2023

Vapor liquid equilibrium of pure and aqueous Methyl diethanolamine (MDEA), 2-Dimethylmonoethanolamine (DMMEA), N-Methylmonoethanolamine (MMEA) and 1-(2-Aminoethyl)piperazine (AEP): Experimental results and modeling

This work presents new vapor-liquid data for the pure components 2-dimethylmonoethanolamine (DMMEA) and N-methylethanolamine (MMEA) and for the binary systems of aqueous methyldiethanolamine (MDEA), DMMEA, MMEA, and 1-(2-aminoethyl)piperazine (AEP). New Antoine models are developed for the pure component systems, and new and improved NRTL models for the binary systems. In the model development, together with new data from this work, all available data on VLE, excess heat of mixing, H E , freezing point depression, and specific heat were gathered, evaluated and used selectively for parameter optimization. Emphasis has been put on a best possible representation of amine volatility to enable reasonable predictions of amine emissions from absorption plants and to form a basis for subsequent models of ternary systems with CO 2 . In conclusion, model predictions are compared with experimental results and other models, source by source, and the overall results are satisfactory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Evaluation of upwelling infrared radiance in a nonequilibrium nonhomogeneous atmosphere

The influence of vibrational nonequilibrium upon upwelling infrared radiance from the earth's atmosphere is investigated. By employing the line-by-line model for spectral absorption, heating rates and upwelling radiances are calculated for equilibrium and nonequilibrium conditions in the spectral range of 4.7 micron CO and 3.3 micron CH4 bands. Heating rates are calculated also for the 15 micron CO2 band and are compared with other available results in the literature. For the spectral range of the CO fundamental band, the influence of different parameters on the upwelling radiance is investigated. It is found that for CO the assumption of local thermodynamic equilibrium (LTE) is not justified at tropospheric temperatures and pressures. If the resonance effects of CO-N2 collisions are considered, then the assumption of LTE is justified up to 60 kilometers. This information is very useful for measurement of atmospheric pollutants, earth radiation budget studies and climate modeling, and infrared signature works.

Tiwari, S. N.↗