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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Determining the extent of potential fugitive fluid migration from geologic carbon storage in hydrocarbon-bearing reservoirs: Insights from one-dimensional numerical modeling

Numerical modeling of Geologic Carbon Sequestration in permeable reservoirs initially containing hydrocarbons is conducted using the multi-phase, multi-component thermohydrologic simulator TOGA (TOUGH Oil, Gas, Aqueous; TOUGH stands for Transport Of Unsaturated Groundwater and Heat), to determine how phase and composition of the original fluids influence the extent of the zone where upward fugitive fluid migration could potentially occur, denoted R f . The area within R f comprises regions of substantially elevated pressure and free-phase CO 2 saturation, where a breach in reservoir sealing capacity would lead to upward fugitive fluid migration. The model examines the conditions within the storage reservoir that could lead to fugitive flow, but does not model the fugitive flow itself. A one-dimensional radial model of the storage reservoir is used, and three initial phase conditions are considered: single-phase aqueous, two-phase gas-aqueous, and three-phase oil-gas-aqueous. Components that may be present are H 2 O, CO 2 , CH 4 , C 4 H 10 , and C 10 H 22 . The most important factors controlling Rf are (1) the initial gas-phase saturation within the reservoir, and (2) the lateral extent of multi-phase initial conditions, particularly CO 2 . The composition of liquid and gas phases has a secondary effect. The impact of reservoir depth, thickness, injection rate, and hydrologic properties are also briefly examined, with thickness (or equivalently injection rate) having the biggest effect. These results can help to understand important trends in potential response of CO 2 -EOR fields being considered for dedicated CO 2 storage.

CO₂ plume migration↗
DOE OSTI2026

A Kinetic Model of the Long-Term Corrosion of Glass-Ceramic Materials

Multiphase waste forms show promise for increased waste loading and for the ability to dispose of contaminated solid and particulate waste through direct densification. However, achieving predictive capability for long-term durability of multiphase waste forms, and thus assessing their possible deployment, requires expanding the current, limited knowledge base. Here, we describe the development of a corrosion model of a two-phase waste form consisting of crystals of known volume fraction embedded in a glass matrix. This model accounts for the dissolution of both the crystalline and glass phases as well as the hydration of the glass phase through an ion exchange reaction. Because of the large difference in solubility between the two phases, the reactive surface of the crystalline phase is a function of the extent of dissolution of the glass phase in this model. Model parameterization was performed using corrosion data, such as from single-pass flow-through tests, for the individual phases. The parameterized corrosion model was evaluated against static dissolution test data for a glass-ceramic multiphase waste form. This evaluation demonstrated the model’s ability to reproduce the time-dependent release of key tracers of glass and crystalline phase dissolution. Hence, the development of a kinetic model provides a pathway for long-term durability predictions and thus the use of multiphase waste forms in nuclear cleanup missions.

Kerisit, Sebastien N.↗
DOE OSTI2022

Dynamic Modeling, Parameter Estimation, and Data Reconciliation of a Supercritical Pulverized Coal-Fired Boiler

A high-fidelity, spatially distributed dynamic model of a supercritical pulverized coal-fired boiler was developed for calculating transient thermal profiles of the boiler tubes, which are often not measured or unmeasurable in industrial settings due to the harsh operating conditions. In this work, rigorous models of the subcritical and supercritical steam properties, which can be highly nonlinear, were used to capture the transition between two-phase and one-phase flow, respectively, as supercritical boilers frequently transition through the critical point during load-following operation. The transient boiler model was also used for data reconciliation and parameter estimation for the purpose of model validation against industrial data. An approach was developed to reduce the size of large-scale reconciliation problem by focusing on the implementation of bias terms for the reconciled variables, which can be estimated in place of the reconciled variables themselves. In addition, a functional approximation of the reconciliation problem was defined so that it can be more simply optimized. Combining this functional approximation optimization with reformulation of the reconciliation problem considering measurement biases can significantly improve the tractability of many such large-scale problems. The validated boiler model was then used to study transient responses under load-following operation with specific attention on the calculation of unmeasurable variables.

42 ENGINEERING↗
DOE OSTI2016

Investigating Evaporation in Gas Diffusion Layers for Fuel Cells with X-ray Computed Tomography

Understanding evaporation in porous media and the associated water distribution for a given saturation is critical for optimizing many different technologies including polymer-electrolyte fuel cells. In these devices, heat and mass-transport are coupled due to the two-phase transport of water and operating temperatures from subzero to 80°C. Especially critical is understanding phase change in the mixed wettability, carbon gas-diffusion layers (GDLs). While previous works have measured evaporation rates empirically for a given saturation, there remains a need to explore the mechanisms governing evaporation, which are tied directly to the internal water distribution. Here in this paper, liquid-water evaporation rates in GDLs are measured in situ using synchrotron X-ray computed tomography (CT). X-ray CT allows visualizing the evaporating water-front location and interfacial water/air surface area, thereby enabling true surface-area based evaporation rates. It is found that the overall specific evaporation rate is essentially constant as a function of saturation and that the water/air interfacial area scales almost linearly with saturation. To isolate transport and kinetic contributions to the overall evaporation rate, we systematically varied gas flow rate and composition. A three-dimensional mathematical model with direct meshes of liquid-water evaporation fronts from the X-ray CT studies allowed for the determination that the evaporation is transport limited. The overall results provide insight into evaporation phenomena in porous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Liquid–Solid Boundaries Dominate Activity of CO 2 Reduction on Gas-Diffusion Electrodes

Electrochemical CO 2 electrolysis to produce hydrocarbon fuels or material feedstocks offers a renewable alternative to fossilized carbon sources. Gas-diffusion electrodes (GDEs), composed of solid electrocatalysts on porous supports positioned near the interface of a conducting electrolyte and CO 2 gas, have been able to demonstrate the substantial current densities needed for future commercialization. These higher reaction rates have often been ascribed to the presence of a three-phase interface, where solid, liquid, and gas provide electrons, water, and CO 2 , respectively. Conversely, mechanistic work on electrochemical reactions implicates a fully two-phase reaction interface, where gas molecules reach the electrocatalyst’s surface by dissolution and diffusion through the electrolyte. Because the discrepancy between an atomistic three-phase versus two-phase reaction has substantial implications for the design of catalysts, gas-diffusion layers, and cell architectures, the nuances of nomenclatures and governing phenomena surrounding the three-phase-region require clarification. In this paper we outline the macro, micro, and atomistic phenomena occurring within a gas-diffusion electrode to provide a focused discussion on the architecture of the often-discussed three-phase region for CO 2 electrolysis. From this information, we comment on the outlook for the broader CO 2 electroreduction GDE cell architecture.

CO2 reduction↗
DOE OSTI2015

Non-intrusive, high-resolution, real-time, two-dimensional imaging of multiphase materials using acoustic array sensors

Two parallel multi-element ultrasonic acoustic arrays combined with sets of focal laws for acoustic signal generation and a classical tomographic inversion algorithm are used to generate real-time two-dimensional micro seismic acoustic images of multiphase materials. Proof of concept and calibration measurements were performed for single phase and two phase liquids, uniform polyvinyl chloride (PVC) plates, and aluminum cylinders imbedded in PVC plates. Measurement artefacts, arising from the limited range of viewing angles, and the compromise between data acquisition rate and image quality are discussed. The angle range of scanning and the image resolution were varied, and the effects on the quality of the reproduction of the speed of sound profiles of model solids and liquids with known geometries and compositions were analysed in detail. The best image quality results were obtained for a scanning angle range of [−35°, 35°] at a step size of 2.5° post processed to generate images on a 40 μm square grid. The data acquisition time for high quality images with a 30 mm × 40 mm view field is 10 min. Representation of two-phase solids with large differences in speed of sound between phases and where one phase is dispersed in the form of macroscopic objects (greater than 1 mm in diameter) proved to be the most difficult to image accurately. Liquid-liquid and liquid-vapor phase boundaries, in micro porous solids by contrast, were more readily defined. Displacement of air by water and water by heptane in natural porous limestone provides illustrative kinetic examples. Measurement results with these realistic cases demonstrate the feasibility of the technique to monitor in real time and on the micrometer length scale local composition and flow of organic liquids in inorganic porous media, one of many envisioned engineering applications. Improvement of data acquisition rate is an area for future collaborative study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Alcove formation in dissolving cliffs driven by density inversion instability

We demonstrate conditions that give rise to cave-like features commonly found in dissolving cliffsides with a minimal two-phase physical model. Alcoves that are wider at the top and tapered at the bottom, with sharp-edged ceilings and sloping floors, are shown to develop on vertical solid surfaces dissolving in aqueous solvents. As evident from descending plumes, sufficiently large indentations evolve into alcoves as a result of the faster dissolution of the ceiling due to a solutal Rayleigh–Bénard density inversion instability. In contrast, defects of size below the boundary layer thickness set by the critical Rayleigh number smooth out, leading to stable planar interfaces. Furthermore, the ceiling recession rate and the alcove opening area evolution are shown to be given to first-order by the critical Rayleigh number. By tracking passive tracers in the fluid phase, we show that the alcoves are shaped by the detachment of the boundary layer flow and the appearance of a pinned vortex at the leading edge of the indentations. The attached boundary layer past the developing alcove is then found to lead to rounding of the other sides and the gradual sloping of the floor.

58 GEOSCIENCES↗
DOE OSTI2021

Pore-scale simulation of drying in porous media using a hybrid lattice Boltzmann: pore network model

In this work, a hybrid method coupling a pseudo-potential lattice Boltzmann model (LBM) and a pore network model (PNM) to simulate drying in porous media is proposed. Based on the watershed method, the porous medium is firstly decomposed into pore regions. According to the liquid–vapor phase distribution at a given time, the pore regions are further divided into four pore types, namely two-phase pores where a liquid–vapor interface exists, buffer pores next to the two-phase pores, single-liquid and single-vapor phase pores. The pseudo-potential LBM is used in the two-phase and buffer pores to simulate liquid drying and track the movement of the interfaces, while the single-phase PNM simulations are conducted in the buffer and single-phase pores to simulate vapor or liquid flow. LBM and PNM are coupled in the buffer pores through exchange of boundary information. The hybrid method is applied to simulate liquid drying in a porous medium. The whole-domain LBM simulation is considered as the reference solution to validate the hybrid method. Liquid saturation variation during the drying process and detailed phase and pressure distributions obtained by the two methods match quite well, demonstrating the accuracy of the hybrid method. For the specific case studied, the hybrid method saves more than 60% computational time compared to the whole-domain LBM simulation. In addition, the speedup of the hybrid method becomes more significant for a larger computational domain. In summary, the hybrid method developed in this work combines the accuracy of LBM and the efficiency of PNM to simulate drying in porous media at pore scale and can lead to significant reduction of computation time, thus allowing the pore-scale consideration of drying in larger porous systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetric Mass Generation with Four SU(2) Doublet Fermions

We study a single exactly massless staggered fermion in the fundamental representation of an SU(2) gauge group. We utilize an nHYP-smeared fermion action supplemented with additional heavy Pauli-Villars fields that serve to decrease lattice artifacts. The phase diagram exhibits a clear two-phase structure with a conformal phase at weak coupling and a novel new phase, the symmetric mass generation (SMG) phase, appearing at strong coupling. The SMG phase is confining with all states gapped and chiral symmetry unbroken. Our finite size scaling analysis provides strong evidence that the phase transition between these two phases is continuous, which would allow for the existence of a continuum SMG phase. Furthermore, the renormalization group flows are consistent with a 𝛽 function that vanishes quadratically at the new fixed point, suggesting that the 𝑁 𝑓 = 4 flavor SU(2) gauge theory lies at the opening of the conformal window.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A two-phase model that unifies and extends the classical models of membrane transport

Two models describe solvent transport through swollen, nonporous membranes. The pore-flow model, based on fluid mechanics, works for porous membranes, whereas the solution-diffusion model invokes molecular diffusion to treat nonporous membranes. Both approaches make valid arguments for swollen polymer membranes, but they disagree in their predictions of intramembrane pressure and concentration profiles. Using a fluid-solid model that treats the solvent and membrane matrix as separate phases, we show both classical models to be valid, to represent complementary approaches to the same phenomenon, and to make identical predictions. The fluid-solid model clarifies recent reverse osmosis measurements; provides a predictive and mechanistic basis for empirical high-pressure limiting flux phenomena, in quantitative agreement with classic measurements; and gives a framework to treat nonporous but mechanically heterogeneous membrane materials.

Science & Technology - Other Topics↗
DOE OSTI2021

Resolving Anodic Current and Temperature Distributions in a Polymer Electrolyte Membrane Water Electrolysis Cell Using a Pseudo-Two-Phase Computational Fluid Dynamics Model

Expanding upon our prior experimental work, we constructed a three-dimensional model of a polymer electrolyte membrane water electrolyzer using computational fluid dynamics. We applied the assumption of pseudo-two-phase flow, the flow of two phases with equal velocity. Experimental data were used to obtain parameters and to determine the conditions under which this model was valid. Anodic distributions of current density, temperature, liquid saturation, and relative humidity were obtained at various flow rates. The overall current density and temperature difference from inlet to outlet at the anode agreed strongly with experimental measurements under most circumstances. This verification allowed us to further examine the apparent gas coverage calculated from experimental and model temperature data. Results suggested a low liquid saturation and low relative humidity at the anode due to the consumption of liquid water and water vapor. However, we questioned the accuracy of the pseudo-two-phase assumption at low water feed rates. We concluded that the model was applicable to systems with liquid water feed rates greater than 0.6 ml min -1 cm -2 . Therefore, it is a fair screening method that can advise which operating conditions lead to excessive temperatures or drying at the anode, thereby promoting the longevity of the membrane and catalyst.

25 ENERGY STORAGE↗
DOE OSTI2025

Combining Distributed Electrochemical Measurements with a Semi-Empirical Model to Identify Local Variations in Overpotentials for PEM Water Electrolyzers

Abstract A segmented cell and PCB approach was used to demonstrate an advanced technique for measuring and understanding the electrochemical behavior of PEM water electrolyzers. By employing a semi-empirical model, discrete modes of overpotential and their spatial distributions were identified in an operating cell. Distributed area-specific resistance (DASR measurements indicate that local dehydration of the polymer electrolyte membrane is the primary driver of increased polarization, behaving similarly to mass transport-limited currents at low flow rates due to ineffective gas-phase bubble removal. To improve quantification, the overall ohmic overpotential is divided into background (η Ohm,b ) and mass transport-coupled (η Ohm,mt ) components. Two types of anode diffusion media, a baseline PTL and a thin foil liquid/gas diffusion layer (LGDL), were examined. The results show significant variations in η Ohm,b and highlight that ineffective bubble removal leads to pronounced local dehydration. The effect of cell temperature on various overpotentials was also examined. Negligible differences in diffusion overpotential were observed when comparing PEWE performance using the PTL and LGDL, despite major differences in two-phase fluid transport within each diffusion media. This underscores the critical role of the catalyst layer's micro-porous structure in diffusion processes. The study highlights the complex nature and intricacies of mass transport limitations within PEWEs.

Roy, Anirban (ORCID:0000000163803386)↗
DOE OSTI2015

ECO2N V2.0

ECO2N V2.0 is a fluid property module for the TOUGH2 simulator (Version 2.1) that was designed for applications to geologic sequestration of CO2 in saline aquifers and enhanced geothermal reservoirs. ECO2N V2.0 is an enhanced version of the previous ECO2N V1.0 module (Pruess, 2005). It expands the temperature range up to about 300oC whereas V1.0 can only be used for temperatures below about 110oC. V2.0 includes a comprehensive description of the thermodynamic and thermophysical properties of H2O - NaCl - CO2 mixtures, that reproduces fluid properties largely within experimental error for the temperature, pressure and salinity conditions 10 °C < T < 300 °C, P < 600 bar, and salinity up to halite saturation. This includes density, viscosity, and specific enthalpy of fluid phases as functions of temperature, pressure, and composition, as well as partitioning of mass components H2O, NaCl and CO2 among the different phases. In particular, V2.0 accounts for the effects of water on the thermophysical properties of the CO2-rich phase, which was ignored in V1.0, using a model consistent with the solubility models developed by Spycher and Pruess (2005, 2010). In terms of solubility models, V2.0 uses the same model for partitioning of mass components among the different phases (Spycher and Pruess, 2005) as V1.0 for the low temperature range (<99oC) but uses a new model (Spycher and Pruess, 2010) for the high temperature range (>109oC). In the transition range (99-109oC), a smooth interpolation is applied to estimate the partitioning as a function of the temperature. Flow processes can be modeled isothermally or non-isothermally, and phase conditions represented may include a single (aqueous or CO2-rich) phase, as well as two-phase (brine-CO2) mixtures. Fluid phases may appear or disappear in the course of a simulation, and solid salt may precipitate or dissolve. Note that the model cannot be applied to subcritical conditions that involves both liquid and gaseous CO2 unless thermol process is ignored (i.e.,isothermal run). For those cases, a user may use the fluid property module ECO2M (Pruess, 2011) instead.

Pan, Lehua↗
DOE OSTI2025

zmodel-kokkos

The code implements the so-called ZModel on an unstructured mesh. This models two-phase (or feasibly multi-phase) incompressible flow by meshing and evolving only the interface between materials, and never directly discretizing the bulk flow.

May, Ian↗
DOE OSTI2019

Pronghorn

Pronghorn is designed as a multi-dimensional coarse-mesh conjugate heat transfer simulator (tightly coupled fluid and solid phase heat transfer) for nuclear reactor core applications. Pronghorn’s design philosophy of is that: 1. The tool will be agnostic of reactor concept, including VHTRs, SFRs, FHRs, and LWRs. 2. Must be higher fidelity than traditional nuclear systems/safety analysis (0D-1D). 3. Avoid lower-length scale phenomena, such as boundary layer theory, i.e., rely on closure relations. 4. Apply mixture theory (homogenization) wherever possible. 5. Conserve mass and energy (solve all physics on single mesh). 6. Must be easily coupled to both MOOSE-based and external physics applications. 7. Does not require a super computer. Thus, Pronghorn’s algorithmic philosophy is to resolve large scale flow features and model lower-length scale phenomena, such as boundary layers. The coarse mesh approach for lower-length scale modeling is to develop a multi-component multi-phase homogenization of solid and liquid phases into a mixture formulation inside a finite element. For example, a pebble bed core is represented as a two-phase mixture of coolant and fuel pebbles, where the fuel phase is stationary. Thus, the solid phase exerts a drag force on the fluid phase, composed of form and viscous drag, and both phases exchange internal energy through conduction and convective heat transfer. For Pronghorn, the volume fraction of fluid can vary in space, but not in time. Pronghorn has been validated against the VHTR PBMR400 benchmark problems, used for rod ejection simulations have been conducted for thermal-fluids/neutronics for both pebble-bed and prismatic gas-cooled reactors and simple thermal-neutronics coupled LWR benchmark problems. Pronghorn flow models cover a wide range of transient and steady flow conditions, including, porous fluid flow, compressible flow, and nearly incompressible, thermally expansive flow. The physics can be solved in three-dimensional Cartesian coordinates and two-dimensional cylindrical (r-z) coordinates.

Martineau, RichardC.↗
DOE OSTI2015

Development of an Efficient Meso- scale Multi-phase Flow Solver in Nuclear Applications

The proposed research aims at formulating a predictive high-order Lattice Boltzmann Equation for multi-phase flows relevant to nuclear energy related application - namely, saturated and sub-cooled boiling in reactors, and liquid- liquid mixing and extraction for fuel cycle separation. An efficient flow solver will be developed based on the Finite Element based Lattice Boltzmann Method (FE- LBM), accounting for phase-change heat transfer and capable of treating multiple phases over length scales from the submicron to the meter. A thermal LBM will be developed in order to handle adjustable Prandtl number, arbitrary specific heat ratio, a wide range of temperature variations, better numerical stability during liquid-vapor phase change, and full thermo-hydrodynamic consistency. Two-phase FE-LBM will be extended to liquid–liquid–gas multi-phase flows for application to high-fidelity simulations building up from the meso-scale up to the equipment sub-component scale. While several relevant applications exist, the initial applications for demonstration of the efficient methods to be developed as part of this project include numerical investigations of Critical Heat Flux (CHF) phenomena in nuclear reactor fuel bundles, and liquid-liquid mixing and interfacial area generation for liquid-liquid separations. In addition, targeted experiments will be conducted for validation of this advanced multi-phase model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

RCCS Testing with the Water-based NSTF: Year-1 Single-Phase Results

Under support from the Department of Energy (DOE) and the Office of Advanced Reactor Technologies (ART), a large scale test facility has been constructed to generate validation data for passive decay heat removal systems of advanced reactors. Located at Argonne National Laboratory, the Natural convection Shutdown heat removal Test Facility (NSTF) reflects key features of a ½ scale, water-based, Reactor Cavity Cooling System (RCCS). This report serves as a summary of the single-phase testing results obtained during the programs first year of matrix testing. An introduction to the high-level program objectives is first presented, followed by a brief summary of facility design, instrumentation, and control systems. Details of the NQA-1 driven test method are included, which govern the programs quality assurance requirements and provide a background for the testing strategy and procedures. Checkout activities, including verification of gross system mass and energy balances, heat loss quantification, and isothermal facility characterization, were performed early in the first year and results presented in this report. These tests have identified relevant facility characteristics such as K-factors, frictional pressure losses, parasitic heat loss rates, and transient heating response. Results are then presented from four accepted matrix tests where the facility established a steady-state, single-phase mode of flow operation. All matrix tests were performed with an identical top-level procedure: first initiating a heater power ramp to target levels, and then holding power levels constant until the facilities structural members and network piping reached thermal equilibrium. Upon obtaining stable thermal and hydraulic conditions, active cooling was initiated off of the bulk storage tank to maintain constant riser inlet temperatures of 30°C. This steady-state period was then held for a minimum required duration, at which point the heaters were ramped down and test concluded. The two baseline tests completed reflect conditions prototypic to the full scale plant at both normal operation, and design basis Depressurized Loss of Forced Cooling (DLOFC) conditions. These parameters are defined by full RCCS decay heat loads of 1.4 MWt and 2.1 MWt, which translate to NSTF scale thermal power levels of 34.4 kWt and 51.6 kWt, respectively. Two additional tests were also conducted, which repeated baseline cases but included modification by single parameter variations in decay heat load, or heater power, at 700 kWt, and 2.8 MWt. Finally, a scoping test was performed to demonstrate the facilities ability to operate in a two-phase mode of operation. The facility successfully operated for a 3-hour period at this mode, reaching peak inventory temperatures of 105°C and condensing approximately 50 gallons of boil-off inventory. The testing parameters for this demonstration were based off the design basis DLOFC condition, and will be the reference for new baseline cases as the program moves forward with two-phase matrix testing.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

On the formation of molecular clumps in QSO outflows

We study the origin of the cold molecular clumps in quasar outflows, recently detected in CO and HCN emission. We first describe the physical properties of such radiation-driven outflows and show that a transition from a momentum- to an energy-driven flow must occur at a radial distance of R≈0.25 kpc. During this transition, the shell of swept-up material fragments due to Rayleigh–Taylor instabilities, but these clumps contain little mass and are likely to be rapidly ablated by the hot gas in which they are immersed. We then explore an alternative scenario in which clumps form from thermal instabilities at R≳1 kpc, possibly containing enough dust to catalyze molecule formation. We investigate this process with 3D two-fluid (gas+dust) numerical simulations of a kpc{sup 3} patch of the outflow, including atomic and dust cooling, thermal conduction, dust sputtering, and photoionization from the QSO radiation field. In all cases, dust grains are rapidly destroyed in ≈10{sup 4} years; and while some cold clumps form at later times, they are present only as transient features, which disappear as cooling becomes more widespread. In fact, we only find a stable two-phase medium with dense clumps if we artificially enhance the QSO radiation field by a factor of 100. This result, together with the complete destruction of dust grains, renders the interpretation of molecular outflows a very challenging problem.

79 ASTRONOMY AND ASTROPHYSICS↗