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DOE OSTI2024

Using Convex Optimization to Efficiently Apportion Tracer and Pollutant Sources From Point Concentration Observations

Abstract Rivers transport elements, minerals, chemicals, and pollutants produced in their upstream basins. A sample from a river is a mixture of all of its upstream sources, making it challenging to pinpoint the contribution from each individual source. Here, we show how a nested sample design and convex optimization can be used to efficiently unmix downstream samples of a well‐mixed, conservative tracer in a steady state system into the contributions of their upstream sources. Our approach is significantly faster than previous methods. We represent the river's sub‐catchments, defined by sampling sites, using a directed acyclic graph. This graph is used to build a convex optimization problem which, thanks to its convexity, can be quickly solved to global optimality—in under a second on desktop hardware for data sets of ∼100 samples or fewer. Uncertainties in the upstream predictions can be generated using Monte Carlo resampling. We provide an open‐source implementation of this approach in Python. The inputs required are straightforward: a table containing sample locations and observed tracer concentrations, along with a D8 flow‐direction raster map. As a case study, we use this method to map the elemental geochemistry of sediment sources for rivers draining the Cairngorms mountains, UK. This method could be extended to non‐conservative and non‐steady state tracers. We also show, theoretically, how multiple tracers could be simultaneously inverted to recover upstream run‐off or erosion rates as well as source concentrations. Overall, this approach can provide valuable insights to researchers in various fields, including water quality, geochemical exploration, geochemistry, hydrology, and wastewater epidemiology.

Barnes, Richard↗

NASA NTRS1980

An alternative approach to the numerical simulation of steady inviscid flow

A numerical procedure for the efficient simulation of steady inviscid flow is described and its utility is demonstrated. The method is uniformly valid for application in the subsonic, transonic and supersonic flow regimes. It does not rely on the introduction of additional assumptions beyond those necessary to obtain the Euler equations from the Navier-Stokes equations, nor does it make use of a time-asymptotic solution of the unsteady equations of motion. Application of the herein-defined surrogate equation technique allows the formulation of stable, fully-conservative, type-dependent finite difference equations for use in obtaining numerical solutions to systems of first-order partial differential equations, such as the steady-state Euler equations or their various approximations. Computational results are presented for the full Euler equations used to simulate rotational subsonic flow and for the transonic small disturbance equations. For the latter case, a computational efficiency greater than that obtained by means of the standard perturbation potential approach is indicated.

Johnson, G. M.↗

DOE OSTI2018

The Urban Energy-Water Nexus: Utility-Level Water Flows and Embedded Energy

There are limited open source data available for determining water production/treatment and required energy for cities across the United States. This database represents the culmination of a two-year effort to obtain data from cities across the United States via open records requests in order to determine the state of the U.S. urban energy-water nexus. Data were requested at the daily or monthly scale when available for 127 cities across the United States, represented by 253 distinct water and sewer districts. Data were requested from cities larger than 100,000 people and from each state. In the case of states that did not have cities that met these criteria, the largest cities in those states were selected. The resulting database represents a drinking water service population of 81.4 million and a wastewater service population of 86.2 million people. Average daily demands for the United States were calculated to be 560 liters per capita for drinking water and 500 liters per capita of wastewater. The embedded energy within each of these resources is 340 kWh/1000 m3 and 430 kWh/1000 m3, respectively. Drinking water data at the annual scale are available for production volume (89 cities) and for embedded energy (73 cities). Annual wastewater data are available for treated volume (104 cities) and embedded energy (90 cities). Monthly data are available for drinking water volume and embedded energy (73 and 56 cities) and wastewater volume and embedded energy (88 and 70 cities). Please see the two related papers for this metadata are included with this submission. Each folder name is a city that contributed data to the collection effort (City+State Abbreviation). Within each folder is a .csv file with drinking water and wastewater volume and energy data. A READ-ME file within each folder details the contents of the folder within any relevant information pertaining to data collection. Data are on the order of a monthly timescale when available, and yearly if not. Please cite the following papers when using the database: Chini, C.M. and Stillwell, A.S. (2017). The State of U.S. Urban Water: Data and the Energy-Water Nexus. Water Resources Research. 54(3). DOI: https://doi.org/10.1002/2017WR022265 Chini, C.M., and Stillwell, A. (2016). Where are all the data? The case for a comprehensive water and wastewater utility database. Journal of Water Resources Planning and Management. 143(3). DOI: 10.1061/(ASCE)WR.1943-5452.0000739

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2015

Multiple-tracer tests for contaminant transport process identification in saturated municipal solid waste

Highlights: • Multiple tracers were applied to saturated MSW to test dual-porosity properties. • Lithium demonstrated to be non-conservative as a tracer. • 260 mm diameter column too small to test transport properties of MSW. • The classical advection-dispersion mode was rejected due to high dispersivity. • Characteristic diffusion times did not vary with the tracer. - Abstract: Two column tests were performed in conditions emulating vertical flow beneath the leachate table in a biologically active landfill to determine dominant transport mechanisms occurring in landfills. An improved understanding of contaminant transport process in wastes is required for developing better predictions about potential length of the long term aftercare of landfills, currently measured in timescales of centuries. Three tracers (lithium, bromide and deuterium) were used. Lithium did not behave conservatively. Given that lithium has been used extensively for tracing in landfill wastes, the tracer itself and the findings of previous tests which assume that it has behaved conservatively may need revisiting. The smaller column test could not be fitted with continuum models, probably because the volume of waste was below a representative elemental volume. Modelling compared advection-dispersion (AD), dual porosity (DP) and hybrid AD–DP models. Of these models, the DP model was found to be the most suitable. Although there is good evidence to suggest that diffusion is an important transport mechanism, the breakthrough curves of the different tracers did not differ from each other as would be predicted based on the free-water diffusion coefficients. This suggested that solute diffusion in wastes requires further study.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1992

Computation of the flow field in a centrifugal impeller with splitter blades

To support the design effort of the Space Transportation Main Engine (STME) Fuel Pump Stage, viscous flow calculations were performed in a centrifugal impeller with splitter blades. These calculations were carried out with a Navier-Stokes solver (MINT), which employs a linearized block-implicit Alternating Direction Implicit (ADI) procedure to iteratively solve a finite difference form of the system of conservation equations of mass, momentum, and energy in body-fitted coordinates. A computational grid was generated algebraically for the 'channel' between two main blades of the impeller and extended both upstream of the impeller inlet and downstream of the impeller exit so that the appropriate boundary conditions could be applied. The results of the calculations show that although the overall level of flow distortion near the impeller exit is not very large, there is a noticeable difference between the flow patterns in the two 'passages' (one passage between the pressure side of the splitter blade and the suction side of the next full blade).

Dejong, Frederik J.↗

NASA NTRS1976

Numerical computation of transient coaxial entry tube flows

A numerical program was developed to compute transient laminar flows in two dimensions including multicomponent mixing and chemical reaction. The program can compute both incompressible flows and compressible flows at all speeds, and it is applied to describe transient and steady state solutions for low subsonic, coaxial entry, tue flows. Single component, nonreacting flows comprise most of the solutions, but one steady state solution is presented for trace concentration constituents engaging in a second order reaction. Numerical stability was obtained by adding at each calculation point a correction for numerical diffusion errors caused by truncation of the Taylor series used to finite difference the conservation equations. Transient computations were made for fluids initially at rest, then subjected to step velocity inputs that were uniform across each region of the entry plane and were held constant throughout the computation period. For center tube to annulus velocity ratios of 0.5 and 2.0, the bulk fluid in the tube initially moved in plug flow, but strong radial flows developed near the injection plane which moved the fluid into the high shear region between the jets and away from the tube wall.

Wieber, P. R.↗

DOE OSTI2023

Non-equilibrium low-temperature plasma-assisted combustion of iso-octane: Perturbing pyrolysis and oxidation kinetics

Here, in this study, a plasma-coupled flow reactor facility is used to examine the effects of non-equilibrium low-temperature plasmas on perturbing the pyrolysis and oxidation kinetics of iso-octane. Experiments were performed in highly dilute reactive mixtures of nitrogen, at near isothermal conditions for temperatures ranging from 523 K to 1203 K. Experiments cumulatively demonstrated enhanced chemical reactivity with the plasma for temperatures below 900 K, and a lowering of the hot-ignition temperature. Detailed kinetic insight was derived from a 0D plasma-coupled kinetic model, utilizing a constructed mechanism that combined both plasma-specific chemistry and the neutral combustion chemistry. For pyrolysis conditions, the model displayed relatively good agreement with fuel consumption and the formation of most intermediates compared to the experimental data, demonstrating the model is able to accurately predict primary radical formation from the plasma directly interacting with the fuel. Enhanced reactivity was attributed to collisional quenching of excited-states of N 2 with fuel, which led to efficient fuel fragmentation and enhancement of the H-radical flux. For oxidation conditions, the model displayed satisfactory agreement with the experiments. Model predictions were able to accurately predict fuel consumption and most intermediate speciation data for T > 800 K, but most discrepancies were towards T < 800 K in particular with oxygenated intermediates. In the presence of oxygen, plasma effects were predominantly spent on efficient enhancement of O- and H-radical fluxes, leading to further fuel fragmentation and initiation of both the OH- and HO 2 -radical pools. Subsequent reactivity of iso-octane was then dictated by the response of the temperature-dependent neutral chemistry. At low-temperatures (T = 643 K), enhanced fuel radicals and O 2 -additon chemistry lead to the formation of oxygenated species, while at intermediate temperatures (T = 843 K) net decrease in OH-radical reactivity led to an increase in hydrocarbon speciation. Near the self-ignition threshold (T = 1163 K), radicals generated by high-temperature branching reactions dominate the oxidation process and effectively ignition. This study ultimately demonstrated that the enhancement of radicals afforded by the plasma causes a deviation in known understanding of iso-octane kinetics in some regards and warrants future studies to reconcile these discrepancies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1994

Axisymmetric modeling of cometary mass loading on an adaptively refined grid: MHD results

The first results of an axisymmetric magnetohydrodynamic (MHD) model of the interaction of an expanding cometary atmosphere with the solar wind are presented. The model assumes that far upstream the plasma flow lines are parallel to the magnetic field vector. The effects of mass loading and ion-neutral friction are taken into account by the governing equations, whcih are solved on an adaptively refined unstructured grid using a Monotone Upstream Centered Schemes for Conservative Laws (MUSCL)-type numerical technique. The combination of the adaptive refinement with the MUSCL-scheme allows the entire cometary atmosphere to be modeled, while still resolving both the shock and the near nucleus of the comet. The main findingsare the following: (1) A shock is formed approximately = 0.45 Mkm upstream of the comet (its location is controlled by the sonic and Alfvenic Mach numbers of the ambient solar wind flow and by the cometary mass addition rate). (2) A contact surface is formed approximately = 5,600 km upstream of the nucleus separating an outward expanding cometary ionosphere from the nearly stagnating solar wind flow. The location of the contact surface is controlled by the upstream flow conditions, the mass loading rate and the ion-neutral drag. The contact surface is also the boundary of the diamagnetic cavity. (3) A closed inner shock terminates the supersonic expansion of the cometary ionosphere. This inner shock is closer to the nucleus on dayside than on the nightside.

Gombosi, Tamas I.↗

NASA NTRS1994

Magnetocentrifugally driven flows from young stars and disks. 2: Formulation of the dynamical problem

We formulate the dynamical problem of a cool wind centrifugally driven from the magnetic interface of a young star and an adjoining Keplerian disk. We examine the situation for mildly accreting T Tauri stars that rotate slowly as well as rapidly accreting protostars that rotate near break-up. In both cases a wind can be driven from a small X-region just outside the stellar magnetopause, where the field lines assume an open geometry and are rooted to material that rotates at an angular speed equal both to the local Keplerian value and to the stellar angular speed. Assuming axial symmetry for the ideal magnetohydrodynamic flow, which requires us to postpone asking how the (lightly ionized) gas is loaded onto field lines, we can formally integrate all the governing equations analytically except for a partial equation that describes how streamlines spread in the meridional plane. Apart from the difficulty of dealing with PDEs of mixed type, finding the functional forms of the conserved quantities along streamlines - the ratio beta of magnetic field to mass flux, the specific energy H of the fluid in the rotating frame, and the total specific angular momentum J carried in the matter and the field - constitutes a standard difficulty in this kind of (Grad-Shafranov) formalism. Fortunately, because the ratio of the thermal speed of the mass-loss regions to the Keplerian speed of rotation of the interface constitutes a small parameter epsilon, we can attack the overall problem by the method of matched asymptotic expansions. This procedure leads to a natural and systematic technique for obtaining the relevant functional dependences of beta, H, and J. Moreover, we are able to solve analytically for the properties of the flow emergent from the small transsonic region driven by gas pressure without having to specify the detailed form of any of the conserved functions, beta, H, and J. This analytical solution provides inner boundary conditions for the numerical computation in a companion paper by Najita & Shu of the larger region where the main acceleration to terminal speeds occurs.

Shu, Frank H.↗

DOE OSTI2016

5 kHz thermometry in a swirl-stabilized gas turbine model combustor using chirped probe pulse femtosecond CARS. Part 1: Temporally resolved swirl-flame thermometry

Single-laser-shot temperature measurements at 5 kHz were performed in a gas turbine model combustor using femtosecond (fs) coherent anti-Stokes Raman scattering (CARS). The combustor was operated at two conditions; one exhibiting a low level of thermoacoustic instability and the other a high level of instability. Measurements were performed at 73 locations within each flame in order to resolve the spatial flame structure and compare to previously published studies. The measurement procedures, including the procedure for calibrating the laser system parameters, are discussed in detail. Despite the high turbulence levels in the combustor, signals were obtained on virtually every laser shot, and these signals were strong enough for spectral fitting analysis for determination of flames temperatures. The spatial resolution of the single-laser shot temperature measurements was approximately 600 µm, the precision was approximately ±2%, and the estimated accuracy was approximately ±3%. The dynamic range was sufficient for temperature measurements ranging from 300 K to 2200 K, although some detector saturation was observed for low temperature spectra. Here these results demonstrate the usefulness of fs-CARS for the investigation of highly turbulent combustion phenomena. In a companion paper, the time-resolved fs CARS data are analyzed to provide insight into the temporal dynamics of the gas turbine model combustor flow field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

A general peridynamics model for multiphase transport of non-Newtonian compressible fluids in porous media

Herein a general state-based peridynamics model is developed to simulate transport of fluids in an arbitrary heterogeneous porous medium. The generality encompasses modeling of multiphase, multi-component flow of non-Newtonian and compressible fluids, which is often encountered in but not limited to subsurface reservoirs. Peridynamic model is especially useful for solving non-local problems, such as crack propagation, since it does not assume spatial continuity of field variables. Thus, the formulation presented here, combined with peridynamics-based damage model, can be used to simulate hydraulic fracturing with complex fluids. To demonstrate its capability to simulate multi-phase flow in porous media, the derived model is verified against the analytical Buckley-Leverett solution for immiscible Newtonian two-phase flow. Further, the non-Newtonian two-phase fluid flow in porous media is verified by simulating the polymer flood process involving immiscible displacement of a Newtonian fluid by a non-Newtonian fluid against a generalized solution obtained by Wu et al. The non-local solutions are shown to be consistent with the corresponding local solutions in limiting cases. Moreover, mass conservation of all the phases is satisfied, irrespective of discretization and extent of non-locality.

42 ENGINEERING↗

DOE OSTI2016

Note: A dual temperature closed loop batch reactor for determining the partitioning of trace gases within CO{sub 2}-water systems

An experimental approach is presented which can be used to determine partitioning of trace gases within CO{sub 2}-water systems. The key advantages of this system are (1) The system can be isolated with no external exchange, making it ideal for experiments with conservative tracers. (2) Both phases can be sampled concurrently to give an accurate composition at each phase at any given time. (3) Use of a lower temperature flow loop outside of the reactor removes contamination and facilitates sampling. (4) Rapid equilibration at given pressure/temperature conditions is significantly aided by stirring and circulating the water phase using a magnetic stirrer and high-pressure liquid chromatography pump, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

MERIDIONAL CIRCULATION IN THE SOLAR CONVECTION ZONE: TIME–DISTANCE HELIOSEISMIC INFERENCES FROM FOUR YEARS OF HMI/SDO OBSERVATIONS

We present and discuss results from time–distance helioseismic measurements of meridional circulation (MC) in the solar convection zone using 4 yr of Doppler velocity observations by the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory. Using a built-in mass conservation constraint in terms of the stream function, we invert helioseismic travel times to infer the MC in the solar convection zone. We find that the return flow that closes the MC is possibly beneath the depth of 0.77 R{sub ⊙}. We discuss the significance of this result in relation to other helioseismic inferences published recently and possible reasons for the differences in the results. Our results show clearly the pitfalls involved in the measurements of material flows in the deep solar interior given the current limits on the signal-to-noise ratio and our limited understanding of systematics in the data. We also discuss the implications of our results for the dynamics of solar interior and popular solar dynamo models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

A Kinetic Approach to Modeling the Manufacture of High Density Polyurethane Structural Foam: Foaming and Polymerization

This report details the study of PMDI structural foam and the development of a computational model to represent it. This polyurethane has a fast catalyst, such that foaming and polymerization occur simultaneously. The foam is over-packed to twice or more of its free rise density to reach the density of interest. Our approach is to combine model development closely with experiments to discover underlying physical phenomena, to parameterize models, and to validate the models once they have been developed. The model must be able to represent the expansion, filling of molds, curing, and final foam properties. PMDI is a chemically blown foam, where carbon dioxide is produced via the reaction of water and isocyanate. The isocyanate also reacts with polyol in a competing reaction, which produces the polymer. A new kinetic model is developed and implemented, which follows a simplified mathematical formalism that decouples these two reactions. The model predicts the polymerization reaction via condensation chemistry, where vitrification and glass transition temperature evolution must be included to correctly predict the temperature dependence of the kinetics. The foam gas generation kinetics are determined by tracking the molar concentration of both water and carbon dioxide. Understanding the thermal history and loads on the foam due to exothermicity and oven curing is very important to the results, since the kinetics and material properties are all sensitive to temperature. The conservation equations, including the equations of motion, an energy balance, and three rate equations are solved via a stabilized finite element method. We assume generalized-Newtonian rheology that is dependent on the extent of cure, gas fraction, and temperature. The conservation equations are combined with a level set method to determine the location of the free surface over time. Results from the model are compared to experimental flow visualization data and post-test X-ray computed tomography (CT) data for the density. Several geometries are investigated including a mock encapsulation part, two configurations of a mock structural part, and a bar geometry to specifically test the density model. We have found that the model predicts both average density and filling profiles well. However, it under predicts density gradients, especially in the gravity direction. Further model improvements are also discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Fuel Cell Balance-of-Plant Reliability Testbed Project

Reliability of the fuel cell system balance-of-plant (BoP) components is a critical factor that needs to be addressed prior to fuel cells becoming fully commercialized. Failure or performance degradation of BoP components has been identified as a life-limiting factor in fuel cell systems.1 The goal of this project is to develop a series of test beds that will test system components such as pumps, valves, sensors, fittings, etc., under operating conditions anticipated in real Polymer Electrolyte Membrane (PEM) fuel cell systems. Results will be made generally available to begin removing reliability as a roadblock to the growth of the PEM fuel cell industry. Stark State College students participating in the project, in conjunction with their coursework, have been exposed to technical knowledge and training in the handling and maintenance of hydrogen, fuel cells and system components as well as component failure modes and mechanisms. Three test beds were constructed. Testing was completed on gas flow pumps, tubing, and pressure and temperature sensors and valves.

08 HYDROGEN↗

DOE OSTI2017

Progress Report on SAM Reduced-Order Model Development for Thermal Stratification and Mixing during Reactor Transients

This report documents the initial progress on the reduced-order flow model developments in SAM for thermal stratification and mixing modeling. Two different modeling approaches are pursued. The first one is based on one-dimensional fluid equations with additional terms accounting for the thermal mixing from both flow circulations and turbulent mixing. The second approach is based on three-dimensional coarse-grid CFD approach, in which the full three-dimensional fluid conservation equations are modeled with closure models to account for the effects of turbulence.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

ACE001: Heavy-Duty Diesel Combustion (Sandia National Laboratories)

Regulatory drivers and market demands for lower pollutant emissions, lower carbon dioxide emissions, and lower fuel consumption motivate the development of cleaner and more fuel-efficient engine operating strategies. Most current production engines use a combination of both in-cylinder and exhaust emissions control strategies to achieve these goals. The emissions and efficiency performance of in-cylinder strategies depend strongly on flow and mixing processes associated with fuel injection and heat losses.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

2019 NETL Related Energy Diagrams

This document illustrates the energy production, consumption, use, flow, and CO 2 emission in the U.S. in 2019.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗