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NASA NTRS2008

A Step Towards CO2-Neutral Aviation

An approximation method for evaluation of the caloric equations used in combustion chemistry simulations is described. The method is applied to generate the equations of specific heat, static enthalpy, and Gibb's free energy for fuel mixtures of interest to gas turbine engine manufacturers. Liquid-phase fuel properties are also derived. The fuels investigated include JP-8, synthetic fuel, and two blends of JP-8 and synthetic fuel. The complete set of fuel property equations for both phases are implemented into a computational fluid dynamics (CFD) flow solver database, and multiphase, reacting flow simulations of a well-tested liquid-fueled combustor are performed. The simulations are a first step in understanding combustion system performance and operational issues when using alternate fuels, at practical engine operating conditions.

Brankovic, Andreja↗

NASA NTRS2016

Coupled CFD-PBE Predictions of Renal Stone Size Distributions in the Nephron in Microgravity

In this paper, a deterministic model is developed to assess the risk of critical renal stone formation for astronauts during space travel. A Population Balance Equation (PBE) model is used to compute the size distribution of a population of nucleating, growing and agglomerating renal calculi as they are transported through different sections of the nephron. The PBE model is coupled to a Computational Fluid Dynamics (CFD) model that solves for steady state flow of urine and transport of renal calculi along with the concentrations of ionic species, calcium and oxalate, in the nephron using an Eulerian two-phase mathematical framework. Parametric simulation are performed to study stone size enhancement and steady state volume fraction distributions in the four main sections of the nephron under weightlessness conditions. Contribution of agglomeration to the stone size distribution and effect of wall friction on the stone volume fraction distributions are carefully examined. Case studies using measured astronaut urinary calcium and oxalate concentrations in microgravity as input indicate that under nominal conditions the largest stone sizes developed in Space will be still considerably below the critical range for problematic stone development. However, results also indicate that the highest stone volume fraction occurs next to the tubule and duct walls. This suggests that there is an increased potential for wall adhesion with the possibility of evolution towards critical stone sizes.

Microgravity↗

NASA NTRS2016

Coupled CFD-PBE Predictions of Renal Stone Size Distributions in the Nephron in Microgravity

Crystal Growth↗

NASA NTRS2020

Turbulent mixing in supercritical jets: effect of compressibility factor and inflow condition

Fuel injection and turbulent mixing at supercritical pressures determines ignition and combustion in numerous engineering applications. Flow evolution under such conditions is characterized by strong non-linear coupling between dynamics, transport coefficients, and thermodynamics. Experimental studies observe that the jets injected at supercritical pressures exhibit significantly different dynamics from the jets at subcritical conditions, owing to the lack of distinct liquid and gas phases in supercritical state. Thus, the averaged flow quantities such as the potential core length, jet spatial growth rate and velocity decay profiles differ in the two conditions, resulting in different mixed-fluid distributions. In this study, turbulent jet direct numerical simulations (DNS) are performed to examine the variations in flow statistics between injection of Nitrogen (N₂) in Nitrogen (N₂) at both subcritical (perfect-gas) and supercritical conditions. In all cases, isothermal round jets at Reynolds number (Re_{D}), based on jet diameter (D) and jet orifice velocity (U₀), of 5000 are considered. For mixing analyses, a passive scalar transported with the flow is examined.

Sharan, Nek↗

DOE OSTI2024

Advancing Thermal-Hydraulic Modeling Capabilities for Molten Salt Reactors in Pronghorn

This is an M2 report for the NEAMS program. This work focuses on advancing the modeling and simulation capabilities for Molten Salt Reactors (MSRs) within Pronghorn, addressing key thermal-hydraulic challenges that must be addressed for the safe and efficient operation of these advanced reactors. This report summarizes the development and validation of the following new models in Pronghorn: (i) two-equation RANS turbulence models, (ii) near-wall turbulence corrections due to curvature and roughness, and (iii) multidimensional two-phase drift-flux models. For each of these cases, along with the experimental validation, an application study of interest to MSRs is presented. In addition, this report also presents recent improvements in the domain-overlapping coupling between Pronghorn and SAM to address the cases of weakly compressible flow and flow reversal. Finally, an MSR action that greatly simplifies the setup of MSR models using NEAMS tools is described.

42 ENGINEERING↗

NASA NTRS1993

Advanced Multi-Phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

It is known that the simulations of solid rocket motor internal flow field with AL-based propellants require complex multi-phase turbulent flow model. The objective of this study is to develop an advanced particulate multi-phase flow model which includes the effects of particle dynamics, chemical reaction and hot gas flow turbulence. The inclusion of particle agglomeration, particle/gas reaction and mass transfer, particle collision, coalescence and breakup mechanisms in modeling the particle dynamics will allow the proposed model to realistically simulate the flowfield inside a solid rocket motor. The Finite Difference Navier-Stokes numerical code FDNS is used to simulate the steady-state multi-phase particulate flow field for a 3-zone 2-D axisymmetric ASRM model and a 6-zone 3-D ASRM model at launch conditions. The 2-D model includes aft-end cavity and submerged nozzle. The 3-D model represents the whole ASRM geometry, including additional grain port area in the gas cavity and two inhibitors. FDNS is a pressure based finite difference Navier-Stokes flow solver with time-accurate adaptive second-order upwind schemes, standard and extended k-epsilon models with compressibility corrections, multi zone body-fitted formulations, and turbulence particle interaction model. Eulerian/Lagrangian multi-phase solution method is applied for multi-zone mesh. To simulate the chemical reaction, penalty function corrected efficient finite-rate chemistry integration method is used in FDNS. For the AL particle combustion rate, the Hermsen correlation is employed. To simulate the turbulent dispersion of particles, the Gaussian probability distribution with standard deviation equal to (2k/3)(exp 1/2) is used for the random turbulent velocity components. The computational results reveal that the flow field near the juncture of aft-end cavity and the submerged nozzle is very complex. The effects of the turbulent particles affect the flow field significantly and provide better prediction of the ASRM performance. The multi-phase flow analysis using the FDNS code in the present research can be used as a design tool for solid rocket motor applications.

Liaw, Paul↗

DOE OSTI2024

Development of a Hybrid Single/Two-Phase Capillary-Based Micro-Cooler using Copper Inverse Opals Wick with Silicon 3D Manifold for High-Heat-Flux Cooling Application

Previously, we reported two-phase capillary-based cooling using narrow (200 to 1000 ..mu..m) heater bridge copper inverse opal (CIO) wicks with heat flux level of 1400 Wcm -2 and superheat ~ 10 degrees C. Here, we demonstrate the area scaling of the proposed technology to a large-area micro-cooler for high-heat-flux cooling of microprocessors and power electronics. We developed a hybrid single/two-phase micro-cooler that relies on capillary-wicking in a 25-..mu..m-thick CIO with an open silicon microchannel 3D-manifold for liquid delivery and vapor extraction, achieving a high heat flux ~ 400 Wcm -2 over a heated area of 10 x 10 mm 2 . For a range of inlet water flowrates from 5 to 60 g(min) -1 , we achieved total thermal resistances and vapor qualities of 0.68 cm 2 degrees CW -1 to 0.2 cm 2 degrees CW -1 and 0.55 to 0.12, respectively. The flowrates are 10x smaller than those of conventional single- or two-phase microchannel cooling technology. The corresponding two-phase thermal resistances ranges from 0.05 to 0.02 cm 2 degrees CW -1 with temperature superheat of 8 to 6 degrees C, respectively. While the overall performance of the large-area (10 x 10 mm 2 ) capillary-based micro-cooler degraded compared to the previous demonstration of the technology for a heated area of 5 x 5 mm 2 , however, preliminary CFD modeling indicates that an improved manifold design will be able to achieve comparable performance.

capillary flow↗

DOE OSTI2025

Approaches for Water Removal in Direct-Fired sCO 2 Power Cycles

There is interest in investigation of water removal processes in direct fired sCO 2 flows, as this may potentially lead to greater system efficiency as the removal of this contaminant will result in sCO 2 behaving close to idealized behaviors. Water removal should be split into a two-step process, condensation of the water, followed by separation of the liquid phase water from the sCO 2 . The two main avenues of condensation are manipulation of pressure and temperature for phase change. For this paper, temperature-based phase change is the primary focus through the implementation of heat exchangers. Of the heat exchangers investigated it was found that printed circuit heat exchangers (PCHEs) could be an alternative for this use case, though the specific design of flow channel geometry and flow direction depends on the specific system case and cannot be determined at this point. For water separation there were four processes identified, all of which already assume water is in liquid phase at that point in the system. Of these separation avenues the best candidate is the hydrocyclone as it has a proven history of separating liquid-liquid phase mixtures with small density differences in oilfield use, in addition they have been investigated and modeled specifically for water separation for sCO 2 flows and the footprint is relatively small.

20 FOSSIL-FUELED POWER PLANTS↗

NASA NTRS1984

Empirically derived second order schemes for the advection equations with minimum dissipation and dispersion errors

Two second-order advection schemes of the Lax-Wendroff type are empirically derived which have accuracy and phase characteristics similar to that of a third-order scheme. The new schemes are compared with other currently used methods, and are shown to have superior behavior in simulating the advection of localized disturbances. The schemes are derived for constant flow and generalized to two-dimensional non-uniform flow.

Takacs, L. L.↗

NASA NTRS1993

Solution of mixed convection heat transfer from isothermal in-line fins

Transient and steady state combined natural and forced convective flows over two in-line finite thickness fins (louvers) in a vertical channel are numerically solved using two methods. The first method of solution is based on the 'Simple Arbitrary Lagrangian Eulerian' (SALE) technique which incorporates mainly two computational phases: (1) a Lagrangian phase in which the velocity field is updated by the effects of all forces, and (2) an Eulerian phase that executes all advective fluxes of mass, momentum and energy. The second method of solution uses the finite element code entitled FIDAP. In the first part, comparison of the results by FIDAP, SALE, and available experimental work were done and discussed for steady state forced convection over louvered fins. Good agreements were deduced between the three sets of results especially for the flow over a single fin. In the second part and in the absence of experimental literature, the numerical predictions were extended to the transient transports and to the opposing flow where pressure drop is reversed. Results are presented and discussed for heat transfer and pressure drop in assisting and opposing mixed convection flows.

Khalilollahi, Amir↗

DOE OSTI2018

Increasing the Separation Capacity of Intact Histone Proteoforms Chromatography Coupling Online Weak Cation Exchange-HILIC to Reversed Phase LC UVPD-HRMS

Top-down proteomics is an emerging analytical strategy to characterize combinatorial protein post-translational modifications (PTMs). However, sample complexity and small mass differences between chemically closely related proteoforms often limit the resolution attainable by separations employing a single liquid chromatographic (LC) principle. In particular, for ultra-modified proteins like histones, extensive and time-consuming fractionation is needed to achieve deep proteoform coverage. Herein, we present the first online nano-flow comprehensive two-dimensional liquid chromatography (nLC×LC) platform top-down mass spectrometry analysis of histone proteoforms. The described two-dimensional LC system combines weak cation exchange chromatography under hydrophilic interaction LC conditions (i.e. charge- and hydrophilicity-based separation) with reversed phase liquid chromatography (i.e. hydrophobicity-based separation). The two independent chemical selectivities were run at nanoflows (300 nL/min) and coupled online with high-resolution mass spectrometry employing ultraviolet photodissociation (UVPD-HRMS). The nLC×LC workflow increased the number of intact protein masses observable relative to one-dimensional approaches and allowed characterization of hundreds of proteforms starting from limited sample quantities (~1.5 µg).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Dayside ionospheric convection changes in response to long-period interplanetary magnetic field oscillations - Determination of the ionospheric phase velocity

Ground magnetic field perturbations recorded by the CANOPUS magnetometer network in the 7 to 13 MLT sector are used to examine how reconfigurations of the dayside polar ionospheric flow take place in response to north-south changes of the IMF. During the 6-h interval in question, IMF Bz oscillates between +/- 7 nT with about a 1-h period. Corresponding variations in the ground magnetic disturbance are observed which we infer are due to changes in ionospheric flow. Cross correlation of the data obtained from two ground stations at 73.5 deg magnetic latitude, but separated by about 2 hours in MLT, shows that changes in the flow are initiated in the prenoon sector (about 10 MLT) and then spread outward toward dawn and dusk with a phase speed of about 5 km/s over the longitude range about 8 to 12 MLT, slowing to about 2 km/s outside this range. Cross correlating the data from these ground stations with IMP 8 IMF Bz records produces a MLT variation in the ground response delay relative to the IMF which is compatible with these deduced phase speeds.

Saunders, M. A.↗

DOE OSTI2019

Charge Transfer Dynamics of Phase-Segregated Halide Perovskites: CH 3 NH 3 PbCl 3 and CH 3 NH 3 PbI 3 or (C 4 H 9 NH 3 ) 2 (CH 3 NH 3 ) n -1 Pb n I 3 n +1 Mixtures

Lead halide perovskites present a versatile class of solution-processable semiconductors with highly tunable bandgaps that span ultraviolet, visible, and near-infrared portions of the spectrum. We explore phase-separated chloride and iodide lead perovskite mixtures as candidate materials for intermediate band applications in future photovoltaics. X-ray diffraction and scanning electron microscopy reveal that deposition of precursor solutions across the MAPbCl 3 /MAPbI 3 composition space affords quasi-epitaxial cocrystallized films, in which the two perovskites do not alloy but instead remain phase-segregated. First-principle calculations further support the formation of an epitaxial interface and predict energy offsets in the valence band and conduction band edges that could result in intermediate energy absorption. The charge dynamics of variable mixtures of the relatively narrow bandgap (1.57 eV) MAPbI 3 perovskite and wide bandgap (3.02 eV) MAPbCl 3 are probed to map charge and energy flow direction and kinetics. Time-resolved photoluminescence and transient absorption measurements reveal charge transfer of photoexcited carriers in MAPbCl 3 to MAPbI 3 in tens of picoseconds. The rate of quenching can be further tuned by replacing MAPbI 3 with two-dimensional Ruddlesden-Popper (BA) 2 (MA) n-1 Pb n I 3 n +1 (n = 3, 2, and 1) perovskites, which also remain phase-separated.

2D perovskites↗

DOE OSTI2018

Molecular Tagging Velocimetry in Superfluid Helium-4: Progress, Issues, and Future Development

Helium-4 in the superfluid phase (He II) is a two-fluid system that exhibits fascinating quantum hydrodynamics with important scientific and engineering applications. However, the lack of high-precision flow measurement tools in He II has impeded the progress in understanding and utilizing its hydrodynamics. In recent years, there have been extensive efforts in developing quantitative flow visualization techniques applicable to He II. In particular, a powerful molecular tagging velocimetry (MTV) technique, based on tracking thin lines of He 2 * excimer molecules created via femtosecond laser-field ionization in helium, has been developed in our laboratory. This technique allows unambiguous measurement of the normal fluid velocity field in the two-fluid system. Nevertheless, there are two limitations to this technique: (1) only the velocity component perpendicular to the tracer line can be measured; and (2) there is an inherent error in determining the perpendicular velocity. In this paper, we discuss how these issues can be resolved by advancing the MTV technique. We also discuss two novel schemes for tagging and producing He 2 * tracers. Here, the first method allows the creation of a tagged He 2 * tracer line without the use of an expensive femtosecond laser. The second method enables full-space velocity field measurement through tracking small clouds of He 2 * molecules created via neutron- 3 He absorption reactions in He II.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

A TKE-Based Framework for Studying Disturbed Atmospheric Surface Layer Flows and Application to Vertical Velocity Variance Over Canopies

We propose an approach to study disturbed surface layer flows based on a simplified form of the turbulent kinetic energy (TKE) budget equation (the reduced TKE budget), which can be represented by a two-dimensional phase space. The phase space provides a way to quantify relative contributions of shear and buoyancy production/destruction of TKE, as well as the local imbalance between local production and dissipation. In this framework, Monin-Obukhov Similarity Theory represents one possible approach to reduce the dimensionality of the phase space. We apply this framework to study the vertical velocity variance in the canonical surface layer and in the canopy roughness sublayer above the Amazon forest. Results reveal interesting insight into the behavior of the vertical velocity variance over forests, linking its magnitude to the imbalance between local production and dissipation of TKE.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Numerical Modeling of Atmospheric Rime Ice Accretion on an Airfoil Using an Eulerian Approach

This paper presents an approach to numerically simulate the inherently unsteady rime ice accretion problem on a two-dimensional airfoil and elucidate the associated variations under different icing conditions. The airflow field and the water impingement on the airfoil are obtained based on an Eulerian two-phase model. A dynamic mesh strategy is employed to unsteadily account for the changes in the ice profile and its impact on the air and droplet flow by continuously reconstructing the computational grid at each time-step through smoothing and layering mechanisms. All main icing modules including the airflow field, droplet trajectory, icing thickness profile, and mesh management are fully coupled within the same computational framework without resorting to any external tools. Classical icing theory is employed to model the rime ice roughness, and it is assumed that the ice accretes in a direction normal to the airfoil surface. The governing Reynolds-averaged Navier–Stokes (RANS) conservation equations along with the energy and continuity equations are solved to produce the velocity and temperature fields. A convective film heat transfer coefficient is computed based on the surface heat flux and a recovery temperature which takes into account the dissipative heat release in the boundary layer in the vicinity of the airfoil surface. With the implemented strategy and calculating the convective heat transfer coefficient, the water film thickness is also calculated along with the ice shape. Furthermore, the model is validated by comparing the local collection efficiency distribution and ice shape with experimental data, and the results show that the implemented approach provides acceptable predictions of ice accretion profiles and rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

The large thermal gradients and high subsurface temperatures of the western region of the U.S. hold great potential for the implementation of enhanced geothermal systems (EGS). The development of these potential EGS resources requires stimulation of the reservoir to enhance permeability and it has been widely reported that a substantial amount of water will be required should conventional hydraulic stimulation be used. This presents a huge challenge and a high risk to the geothermal development because the water stress1 in these areas is already high or extremely high. The use of foam, a gas/liquid mixture predominantly composed of gas, in fracturing is considered and explored in this project as a potential approach to address water concerns with hydraulic stimulation in the development of EGS. This project, led by Oak Ridge National Laboratory (ORNL) in collaboration with Temple University, was awarded in an open lab call in 2018, and was part of the DOE GTO waterless stimulation initiative. The goal of the project was to demonstrate the feasibility of foam fracturing for EGS development through two primary tasks: Task 1: Laboratory study of the effectiveness of foam fracturing for representative geological materials, including cyclic pressurization using foam (led by ORNL) and Task 2: High temperature foam material selection and characterization (led by Temple University). In FY19, ORNL finished the critical review on serval issues associated with foam fracturing and the implementation of the proposed tasks in a lab study (Wang, et al., 2019), and completed the foam fracturing testing using cement as a model material (Wang, et al, 2020a). The work at ORNL was geared up to develop a brand-new foam testing system in FY20. The purchase of main components for the new system was finished in the first half of the FY20. The assembly of the foam testing system and foam fracturing testing were completed in the second half of the FY20 (Wang, et al., 2021a). Task 1 required the development of a test system which can be used to perform hydraulic fracturing of geological specimens with both water and foamed liquids at pressure up to 6,000 psi (41.4 MPa). The system possesses several capabilities that conventional injection systems lack for hydraulic fracturing. In addition to its ability to generate foam with controlled quality, it is capable of cycling pressure levels between specified values up to frequencies of 50 Hz. The latter capability was developed to evaluate the hypothesis that cyclic loading of samples would produce enhanced fracturing. The system consists of two sections: one for foam generation and another for foam injection. The foam is generated through separate control and pressurization of liquid and gas phases with controlled flow rates. The injection section is equipped with a low-flow Coriolis flow that monitors the density of foam to ensure the injection is in the range of target foam quality2. Experimental results of foam fracturing are reported for cylindrical granite specimens using water and aqueous N2 foam as the fracturing fluids. All experiments were performed for unconfined conditions. The effects of injection mode (i.e., monotonic vs cyclic pressurization) on breakdown pressure and failure response sample were investigated using water alone as a fracturing fluid and foams with a range of compositions. It was found that in the case of monotonic injection, the breakdown pressure of granite specimens tended to be slightly higher when fracturing with foam. Additionally, with a foam quality of 90%, the water use can be reduced by 50 to 84%, depending on hole size. On the other hand, it was observed that the breakdown pressure can be brought down to 70% of the monotonic breakdown pressure by using low cycle fatigue. Finally, discussions are presented regarding injectivity and water use reduction.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

A New Modeling Framework for Multi-Scale Simulation of Hydraulic Fracturing and Production from Unconventional Reservoirs

This paper describes a new modeling framework for microscopic to reservoir-scale simulations of hydraulic fracturing and production. The approach builds upon a fusion of two existing high-performance simulators for reservoir-scale behavior: the GEOS code for hydromechanical evolution during stimulation and the TOUGH+ code for multi-phase flow during production. The reservoir-scale simulations are informed by experimental and modeling studies at the laboratory scale to incorporate important micro-scale mechanical processes and chemical reactions occurring within the fractures, the shale matrix, and at the fracture-fluid interfaces. These processes include, among others, changes in stimulated fracture permeability as a result of proppant behavior rearrangement or embedment, or mineral scale precipitation within pores and microfractures, at µm to cm scales. In our new modeling framework, such micro-scale testing and modeling provides upscaled hydromechanical parameters for the reservoir scale models. We are currently testing the new modeling framework using field data and core samples from the Hydraulic Fracturing Field Test (HFTS), a recent field-based joint research experiment with intense monitoring of hydraulic fracturing and shale production in the Wolfcamp Formation in the Permian Basin (USA). Below, we present our approach coupling the reservoir simulators GEOS and TOUGH+ informed by upscaled parameters from micro-scale experiments and modeling. We provide a brief overview of the HFTS and the available field data, and then discuss the ongoing application of our new workflow to the HFTS data set.

58 GEOSCIENCES↗