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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Mathematical framework for the analysis of dynamic stochastic systems with the RAVEN code

RAVEN (Reactor Analysis and Virtual control Environment) is a software code under development at Idaho National Laboratory aimed at performing probabilistic risk assessment and uncertainty quantification using RELAP-7, for which it acts also as a simulation controller. In this paper we will present the equations characterizing a dynamic stochastic system and we will then discuss the behavior of each stochastic term and how it is accounted for in the RAVEN software design. Moreover we will present preliminary results of the implementation. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Mathematical Modelling of Arctic Polygonal Tundra with Ecosys : 1. Microtopography Determines How Active Layer Depths Respond to Changes in Temperature and Precipitation

Microtopographic variation that develops among features (troughs, rims, and centers) within polygonal landforms of coastal arctic tundra strongly affects movement of surface water and snow and thereby affects soil water contents (θ) and active layer depth (ALD). Spatial variation in ALD among these features may exceed interannual variation in ALD caused by changes in climate and so needs to be represented in projections of changes in arctic ALD. For this study, increases in near-surface θ with decreasing surface elevation among polygon features at the Barrow Experimental Observatory (BEO) were modeled from topographic effects on redistribution of surface water and snow and from lateral water exchange with a subsurface water table during a model run from 1981 to 2015. These increases in θ caused increases in thermal conductivity that in turn caused increases in soil heat fluxes and hence in ALD of up to 15 cm with lower versus higher surface elevation which were consistent with increases measured at BEO. The modeled effects of θ caused interannual variation in maximum ALD that compared well with measurements from 1985 to 2015 at the Barrow Circumpolar Active Layer Monitoring (CALM) site (R 2 = 0.61, RMSE = 0.03 m). For higher polygon features, interannual variation in ALD was more closely associated with annual precipitation than mean annual temperature, indicating that soil wetting from increases in precipitation may hasten permafrost degradation beyond that caused by soil warming from increases in air temperature. This degradation may be more rapid if increases in precipitation cause sustained wetting in higher features.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Mathematical Modelling of Arctic Polygonal Tundra with Ecosys: 2. Microtopography Determines How CO 2 and CH 4 Exchange Responds to Changes in Temperature and Precipitation

Differences of surface elevation in arctic polygonal landforms cause spatial variation in soil water contents (θ), active layer depths (ALD), and thereby in CO 2 and CH 4 exchange. In this paper, we test hypotheses in ecosys for topographic controls on CO 2 and CH 4 exchange in trough, rim, and center features of low- and flat-centered polygons (LCP and FCP) against chamber and eddy covariance (EC) measurements during 2013 at Barrow, Alaska. Larger CO 2 influxes and CH 4 effluxes were measured with chambers and modeled with ecosys in LCPs than in FCPs and in lower features (troughs) than in higher (rims) within LCPs and FCPs. Spatially aggregated CO 2 and CH 4 fluxes from ecosys were significantly correlated with EC flux measurements. Lower features were modeled as C sinks (52–56 g C m -2 yr -1 ) and CH 4 sources (4–6 g C m -2 yr -1 ), and higher features as near C neutral (-2–15 g C m -2 yr -1 ) and CH 4 neutral (0.0–0.1 g C m -2 yr -1 ). Much of the spatial and temporal variations in CO 2 and CH 4 fluxes were modeled from topographic effects on water and snow movement and thereby on θ, ALD, and soil O 2 concentrations. Model results forced with meteorological data from 1981 to 2015 indicated increasing net primary productivity in higher features and CH 4 emissions in some lower and higher features since 2008, attributed mostly to recent rises in precipitation. Finally, small-scale variation in surface elevation causes large spatial variation of greenhouse gas (GHG) exchanges and therefore should be considered in estimates of GHG exchange in polygonal landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

MATHEMATICAL MODELING OF EXTRACELLULAR ELECTRON TRANSFER IN BIOFILMS

Electrochemically active biofilms have a unique form of respiration in which they utilize solid external materials as terminal electron acceptors for their metabolism. Currently, two primary mechanisms have been identified for long-range extracellular electron transfer (EET): a diffusion- and a conduction-based mechanism. Evidence in the literature suggests that some biofilms, particularly Shewanella oneidensis, produce the requisite components for both mechanisms. In this study, a generic model is presented that incorporates the diffusion- and the conduction-based mechanisms and allows electrochemically active biofilms to utilize both simultaneously. The model was applied to S. oneidensis and Geobacter sulfurreducens biofilms using experimentally generated data found in the literature. Our simulation results show that 1) biofilms having both mechanisms available, especially if they can interact, may have a metabolic advantage over biofilms that can use only a single mechanism; 2) the thickness of G. sulfurreducens biofilms is likely not limited by conductivity; 3) accurate intrabiofilm diffusion coefficient values are critical for current generation predictions; and 4) the local biofilm potential and redox potential are two distinct parameters and cannot be assumed to have identical values. Finally, we determined that simulated cyclic and squarewave voltammetry based on our model are currently not capable of determining the specific percentages of extracellular electron transfer mechanisms in a biofilm. The developed model will be a critical tool for designing experiments to explain EET mechanisms.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

From graphical to model-based distillation column design: A McCabe-Thiele-inspired mathematical programming approach

We propose a mixed-integer nonlinear programming (MINLP) model for simple and complex distillation column design and optimization. The model is based upon the concepts and equations underpinning the McCabe-Thiele method. Generalizing this method, we introduce material balances at various locations of the column and employ binary variables to determine the optimal number of trays and optimal feed locations. We model the vapor–liquid equilibrium using continuous piecewise linear approximating functions. The model is extended to account for multicomponent mixtures and non-constant-molar overflow. We also discuss how to estimate the minimum number of trays and the minimum reflux ratio.

42 ENGINEERING↗
DOE OSTI2021

Evaluation of the rheological and electrical percolation of high‐density polyethylene/carbon black composites using mathematical models

Abstract In this work, conductive polymer composites (CPCs) of bio‐based polyethylene (BioPe) containing different concentrations of carbon black (CB) were developed. By using oscillatory rheology analysis, a Newtonian plateau was observed in BioPe, and all BioPe/CB composites had a behavior of a pseudo‐solid and that composites with volume fractions ranging from 0.24 to 0.56 presented higher viscosity, storage, and loss modulus. This suggests the formation of a percolated network and by using the power‐law models, it was observed that the electrical percolation threshold was higher than the rheological percolation threshold. The electrical conductivity was measured using the four‐point probe method and a sigmoid model was used to predict the CPCs' electrical conductivity percolation threshold. The results indicated that the four‐point probe method presented satisfactory results according to the calculated standard deviations and voltage–current characteristics for each round of measurements considering the same ranging as used in rheology analysis. The analytical model used showed a coefficient of determination ( R 2 ) higher than 95%, allowing the prediction of the electrical conductivity of the CPC and the percolation threshold as a function of the volumetric fraction of the CB.

da SiIva, Moacy P.↗
DOE OSTI2018

Mathematical Model of Heat Transfer in the Catalyst Granule with Point Reaction Centers

This paper considers a catalyst granule with a porous ceramic chemically inert base and active point centers, at which an exothermic reaction of synthesis takes place. The rate of a chemical reaction depends on temperature by the Arrhenius law. The heat is removed from the catalyst granule surface to the synthesis products by heat transfer. Based on the idea of self-consistent field, a closed system of equations is constructed for calculating the temperatures of the active centers. As an example, a catalyst granule of the Fischer–Tropsch synthesis with active metallic cobalt particles is considered. The stationary temperatures of the active centers are calculated by the timedependent technique by solving a system of ordinary differential equations. The temperature distribution inside the granule has been found for the local centers located on one diameter of the granule and distributed randomly in the granule’s volume. The existence of the critical temperature inside the reactor has been established, the excess of which leads to substantial superheating of local centers. The temperature distribution with local reaction centers differs qualitatively from the granule temperature calculated in the homogeneous approximation. The results of calculations are given.

42 ENGINEERING↗
DOE OSTI2018

Mathematical Investigation of Fluid Flow, Mass Transfer, and Slag-steel Interfacial Behavior in Gas-stirred Ladles

In this study, the Euler-Euler and Euler-Lagrange modeling approaches were applied to simulate the multiphase flow in the water model and gas-stirred ladle systems. Detailed comparisons of the computational and experimental results were performed to establish which approach is more accurate for predicting the gas-liquid multiphase flow phenomena. It was demonstrated that the Euler-Lagrange approach is more accurate than the Euler-Euler approach. The Euler-Lagrange approach was applied to study the effects of the free surface setup, injected bubble size, gas flow rate, and slag layer thickness on the slag-steel interaction and mass transfer behavior. Detailed discussions on the flat/non-flat free surface assumption were provided. Significant inaccuracies in the prediction of the surface fluid flow characteristics were found when the flat free surface was assumed. The variations in the main controlling parameters (bubble size, gas flow rate, and slag layer thickness) and their potential impact on the multiphase fluid flow and mass transfer characteristics (turbulent intensity, mass transfer rate, slag-steel interfacial area, flow patterns, etc.,) in gas-stirred ladles were quantitatively determined to ensure the proper increase in the ladle refining efficiency. It was revealed that by injecting finer bubbles as well as by properly increasing the gas flow rate and the slag layer thickness, the ladle refining efficiency can be enhanced significantly.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mathematical Modeling of Decarburization in Levitated Fe-Cr-C Droplets

Using carbon dioxide to replace oxygen as an alternative oxidant gas has proven to be a viable solution in the decarburization process, with potential for industrial applications. In a recent study, the transport phenomena governing the carbon dioxide decarburization process through the use of electromagnetic levitation (EML) was examined. CO{sub 2}/CO mass transfer was found to be the principal reaction rate control step, as a result gas diffusion has gained significant attention. In the present study, gas diffusion during decarburization process was investigated using computational fluid dynamics (CFD) modeling coupled with chemical reactions. The resulting model was verified through experimental data in a published paper, and employed to provide insights on phenomena typically unobservable through experiments. Based on the results, a new correction of the Frössling equation was presented which better represents the mass transfer phenomena at the metal-gas interface within the range of this research.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mathematical Modelling of Gas–Liquid, Two-Phase Flows in a Ladle Shroud

Differential and macroscopic models of argon–steel flows in ladle shroud have been developed. In this, argon–steel, two-phase flow phenomena have been formulated via a transient, three dimensional, turbulent flow model, based on the volume of fluid (VOF) calculation procedure. While realizable k–ε turbulence model has been applied to map turbulence, commercial, CFD software ANSYS-Fluent™ (Version 18), has been applied to carry out numerical calculations. Predictions from the model have been directly assessed against experimental measurements across the range of shroud dimensions and volumetric flow rates typically practiced in the industry. It is demonstrated that the two-phase turbulent flow model captures the general features of gas–liquid flows in ladle shroud providing estimates of free jet length and threshold gas flow rates (required to halt air ingression) which are in agreement with corresponding experimental measurements. In the absence of differential solutions, a macroscopic model has been worked out through dimensional analysis embodying multiple non-linear regression. It is shown that dimensionless free jet length in bloom and slab casting shrouds can be estimated reasonably accurately from the following correlation (in SI unit), viz., ((L{sub jet})/(D{sub CN}))=2.8×10{sup −2}(((Q{sub G})/(Q{sub L}))){sup 1.14}(((gD{sub CN}{sup 5})/(Q{sub L}{sup 2}))){sup 0.8}(((σD{sub CN}{sup 3})/(ρ{sub L}Q{sub L}{sup 2}))){sup −0.9}(((D{sub sh})/(D{sub CN}))){sup 2.0}(((ρ{sub G})/(ρ{sub L}))){sup −0.30}in which, L{sub jet} is the free liquid jet length (m), Q{sub G} is the gas flow rate (m{sup 3}/s), Q{sub L} is the liquid flow rate (m{sup 3}/s), D{sub sh} is shroud diameter (m), D{sub CN} is the collector nozzle diameter (m), σ is the interfacial tension (N/m), and ρ{sub G} as well as ρ{sub L} are respectively density of gas and liquid (kg/m{sup 3}). It is demonstrated that the proposed correlation is consistent with the laws of physical modeling and leads to estimates that are in good agreement with predictions from the differential models, for both air-water as well as argon–steel systems. Numerical simulations as well as macroscopic modeling have indicated that thermo-physical properties of the gas–liquid system are important and exert some influences on the gas–liquid, two-phase, flow in ladle shrouds, albeit not to a large extent. Despite dissimilar thermo-physical properties, full scale water modeling appears to be sufficiently predictive and provides reasonable macroscopic descriptions of the two-phase flow phenomena in industrial ladle shroud systems.

42 ENGINEERING↗