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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Hydrogen Fuel Capability Added to Combustor Flametube Rig

Facility capabilities have been expanded at Test Cell 23, Research Combustor Lab (RCL23) at the NASA Glenn Research Center, with a new gaseous hydrogen fuel system. The purpose of this facility is to test a variety of fuel nozzle and flameholder hardware configurations for use in aircraft combustors. Previously, this facility only had jet fuel available to perform these various combustor flametube tests. The new hydrogen fuel system will support the testing and development of aircraft combustors with zero carbon dioxide (CO2) emissions. Research information generated from this test rig includes combustor emissions and performance data via gas sampling probes and emissions measuring equipment. The new gaseous hydrogen system is being supplied from a 70 000-standard-ft3 tube trailer at flow rates up to 0.05 lb/s (maximum). The hydrogen supply pressure is regulated, and the flow is controlled with a -in. remotely operated globe valve. Both a calibrated subsonic venturi and a coriolis mass flowmeter are used to measure flow. Safety concerns required the placement of all hydrogen connections within purge boxes, each of which contains a small nitrogen flow that is vented past a hydrogen detector. If any hydrogen leaks occur, the hydrogen detectors alert the operators and automatically safe the facility. Facility upgrades and modifications were also performed on other fluids systems, including the nitrogen gas, cooling water, and air systems. RCL23 can provide nonvitiated heated air to the research combustor, up to 350 psig at 1200 F and 3.0 lb/s. Significant modernization of the facility control systems and the data acquisition systems was completed. A flexible control architecture was installed that allows quick changes of research configurations. The labor-intensive hardware interface has been removed and changed to a software-based system. In addition, the operation of this facility has been greatly enhanced with new software programming and graphic operator interface stations. Glenn s RCL23 facility systems were successfully checked out in the spring of 2002, and hydrogen combustor research testing began in the summer of 2002.

Frankenfield, Bruce J.↗
DOE OSTI2021

A coupled thermo-hydro-mechanical model for simulating leakoff-dominated hydraulic fracturing with application to geologic carbon storage

A potential risk of injecting CO2 into storage reservoirs with marginal permeability (≲ 10 mD (1 mD = 10 –15 m 2 )) is that commercial injection rates could induce fracturing of the reservoir and/or the caprock. Such fracturing is essentially fluid-driven fracturing in the leakoff-dominated regime. Recent studies suggested that fracturing, if contained within the lower portion of the caprock complex, could substantially improve the injectivity without compromising the overall seal integrity. Modeling this phenomenon entails complex coupled interactions among the fluids, the fracture, the reservoir, and the caprock. Here, we develop a simple method to capture all these interplays in high fidelity by sequentially coupling a hydraulic fracturing module with a coupled thermal-hydrological-mechanical (THM) model for nonisothermal multiphase flow. The model was made numerically tractable by taking advantage of self-stabilizing features of leakoff-dominated fracturing. The model is validated against the PKN solution in the leakoff-dominated regime. Moreover, we employ the model to study thermo-poromechanical responses of a fluid-driven fracture in a field-scale carbon storage reservoir that is loosely based on the In Salah project's Krechba reservoir. The model reveals complex yet intriguing behaviors of the reservoir-caprock-fluid system with fracturing induced by cold CO 2 injection. We also study the effects of the in situ stress contrast between the reservoir and caprock and thermal contraction on the vertical containment of the fracture. The proposed model proves effective in simulating practical problems on length and time scales relevant to geological carbon storage.

58 GEOSCIENCES↗
NASA NTRSDate not supplied

Numerical Modeling of No Vent Filling of a Cryogenic Tank

This paper presents a multi-node finite volume model of the chilling and filling of a cryogenic tank using the Generalized Fluid System Simulation Program (GFSSP), a general purpose flow network code. Vented Chill and No Vent Fill (VCNVF) tests were conducted at Marshall Space Flight Center where a flight-like tank was filled with liquid nitrogen from a supply tank. In the VCNVF tests, the tank was partially chilled while the vent valve was open. After the partial chilling, the vent valve was closed and the tank was filled without any venting. An integrated numerical model of the test set up was developed. The model included the transfer line from the supply tank, the target tank with the spray nozzle and solid walls, and the discharge line with the vent valve. The tank was discretized into multiple fluid nodes and branches to represent the ullage and liquid nitrogen and multiple solid nodes to represent the tank wall and structure. The heat transfer between solid to fluid was calculated from pool boiling correlations which include film, transition, and nucleate boiling, as well as natural convection during pre- and post-boiling. The model also accounts for the condensation of vapor in the tank when it comes in contact with the liquid spray. The predicted pressure, resident mass, wall and ullage temperature in the tank were compared with the test data.

Alok Majumdar↗
NASA NTRSDate not supplied

Numerical Modeling of No Vent Filling of a Cryogenic Tank

This paper presents a multi-node finite volume model of the chilling and filling of a cryogenic tank using the Generalized Fluid System Simulation Program (GFSSP), a general purpose flow network code. Vented Chill and No Vent Fill (VCNVF) tests were conducted at Marshall Space Flight Center where a flight-like tank was filled with liquid nitrogen from a supply tank. In the VCNVF tests, the tank was partially chilled while the vent valve was open. After the partial chilling, the vent valve was closed and the tank was filled without any venting. An integrated numerical model of the test set up was developed. The model included the transfer line from the supply tank, the target tank with the spray nozzle and solid walls, and the discharge line with the vent valve. The tank was discretized into multiple fluid nodes and branches to represent the ullage and liquid nitrogen and multiple solid nodes to represent the tank wall and structure. The heat transfer between solid to fluid was calculated from pool boiling correlations which include film, transition, and nucleate boiling, as well as natural convection during pre- and post-boiling. The model also accounts for the condensation of vapor in the tank when it comes in contact with the liquid spray. The predicted pressure, resident mass, wall and ullage temperature in the tank were compared with the test data.

Alok Majumdar↗
NASA NTRSDate not supplied

Two-Phase Flow in Packed Beds, Filters and Orifices: Summary of Findings of the Packed Bed Reactor Experiment Onboard of the International Space Station

Understanding the hydrodynamics of adiabatic two-phase flows in packed bed reactors enables the optimization of chemical reaction rates and products that crucial in pharmaceuticals and energy production industries. Additionally, this understanding aids in designing more efficient and compact reactors and reducing space and resource requirements. Insights gained from studying and understanding such flows in microgravity contribute to advancements of space technologies and the enhancement of our capabilities for undertaking future long duration safe, and sustainable space exploration missions. The objective of the Packed Bed Reactor Experiment series (PBRE and PBRE-2) was to develop a fundamental understanding of the hydrodynamics of adiabatic two-phase flows through porous media in microgravity. This work provides a description of the PBRE fluid system and presents the highlights of the PBRE and PBRE-2 previously flown with different packings and operated onboard of the International Space Station Microgravity Science Glovebox (ISS-MSG). These highlights include flow patterns and two-phase pressure drop, and the impact of capillary effects on pressure drop at various gas and liquid flow rates. This work also presents preliminary results from the Packed Bed Reactor Experiment-Water Recovery Series (PBRE-WRS) recently flown with filters and orifices, which was also operated on the ISS-MSG. The objective of the experiment is to validate hydrodynamic models at a range of gas and liquid flow rates pertinent to the operation of these test articles. The microgravity environment allows for measurement and observation of aspects of fluid dynamics that are unique when compared to observations made in full or partial gravity environments.

ISS↗
NASA NTRS2008

Wireless Fluid-Level Measurement System Equips Boat Owners

While developing a measurement acquisition system to be used to retrofit aging aircraft with vehicle health monitoring capabilities, Langley Research Center developed an innovative wireless fluid-level measurement system. The NASA technology was of interest to Tidewater Sensors LLC, of Newport News, Virginia, because of its many advantages over conventional fuel management systems, including its ability to provide an accurate measurement of volume while a boat is experiencing any rocking motion due to waves or people moving about on the boat. These advantages led the company to license this novel fluid-level measurement system from NASA for marine applications.

Source record↗
NASA NTRS2013

Testing and Analytical Modeling for Purging Process of a Cryogenic Line

The purging operations for cryogenic main propulsion systems of upper stage are usually carried out for the following cases: 1) Purging of the Fill/Drain line after completion of propellant loading. This operation allows the removal of residual propellant mass; and 2) Purging of the Feed/Drain line if the mission is scrubbed. The lines would be purged by connections to a ground high-pressure gas storage source. The flowrate of purge gas should be regulated such that the pressure in the line will not exceed the required maximum allowable value. Exceeding the maximum allowable pressure may lead to structural damage in the line. To gain confidence in analytical models of the purge process, a test series was conducted. The test article, a 20-cm incline line, was filled with liquid hydrogen and then purged with gaseous helium (GHe). The influences of GHe flowrates and initial temperatures were evaluated. The Generalized Fluid System Simulation Program, an in-house general-purpose computer program for flow network analysis, was utilized to model and simulate the testing. The test procedures, modeling descriptions, and the results will be presented in the final paper.

Hedayat, A.↗
NASA NTRS2015

Testing and Analytical Modeling for Purging Process of a Cryogenic Line

The purging operations for cryogenic main propulsion systems of upper stage are usually carried out for the following cases: 1) Purging of the Fill/Drain line after completion of propellant loading. This operation allows the removal of residual propellant mass; and 2) Purging of the Feed/Drain line if the mission is scrubbed. The lines would be purged by connections to a ground high-pressure gas storage source. The flow-rate of purge gas should be regulated such that the pressure in the line will not exceed the required maximum allowable value. Exceeding the maximum allowable pressure may lead to structural damage in the line. To gain confidence in analytical models of the purge process, a test series was conducted. The test article, a 20-cm incline line, was filled with liquid hydrogen and then purged with gaseous helium (GHe). The influences of GHe flow-rates and initial temperatures were evaluated. The Generalized Fluid System Simulation Program, an in-house general-purpose computer program for flow network analysis, was utilized to model and simulate the testing. The test procedures, modeling descriptions, and the results will be presented in the final paper.

Hedayat, A.↗
DOE OSTI2020

An Assessment of Homogeneous Mixture Method Cavitation Models in Predicting Cavitation in Nozzle Flow

The homogeneous mixture method (HMM) is a popular class of models used in the computational prediction of cavitation. Several cavitation models have been developed for use with HMM to govern the development and destruction of vapor in a fluid system. Two models credited to Kunz and Schnerr–Sauer are studied in this paper. The goal of this work is to provide an assessment of the two cavitation submodels in their ability to predict cavitation in nozzle flow. Validation data were obtained via experiments which employ both passive cavitation detection, (PCD) via acoustic sensing and optical cavitation detection (OCD) via camera imaging. The experiments provide quantitative information on cavitation inception and qualitative information on the vapor in the nozzle. The results show that initial vapor formation is not predicted precisely but within reason. A sensitivity analysis of the models to input parameters shows that the Schnerr–Sauer method does not depend upon the estimation of nuclei size and number density. Small changes in the vapor formation rate but not the total vapor volume can be seen when weighting parameters are modified. In contrast, changes to the input parameters for the Kunz model greatly change the final total vapor volume prediction. The assessment also highlights the influence of vapor convection within the method. Finally, the analysis shows that if the fluid and nozzle walls do not support nuclei larger than 40 μm, the methods would still predict cavitation when indeed there would be none in practice.

Engineering↗
DOE OSTI2023

Machine Learning Automated Analysis of Enormous Synchrotron X-ray Diffraction Datasets

X-ray diffraction (XRD) data analysis can be a time-consuming and laborious task. Deep neural network (DNN) based models trained with synthetic XRD patterns have been proven to be a highly efficient, accurate, and automated method for analyzing common XRD data collected from solid samples in ambient environments. However, it remains unclear whether synthetic XRD-based models can be effective in solving micro(μ)-XRD mapping data for in situ experiments involving liquid phases, which always have lower quality and significant artifacts. In this study, we collected μ-XRD mapping data from a LaCl 3 -calcite hydrothermal fluid system and trained two categories of models to analyze the experimental XRD patterns. Here, the models trained solely with synthetic XRD patterns showed low accuracy (as low as 64%) when solving experimental μ-XRD mapping data. However, the accuracy of the DNN models significantly improved (90% or above) when we trained them with a data set containing both synthetic and a small number of labeled experimental μ-XRD patterns. This study highlights the importance of labeled experimental patterns in training DNN models to solve μ-XRD mapping data from in situ experiments involving liquid phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Space Station long term lubrication analysis. Phase 1 preliminary tribological survey

Increases in the size, complexity, and life requirements of satellites and space vehicles have put increasing demands on the lubrication requirements for trouble-free service. Since the development costs of large systems are high, long lives with minimum maintenance are dictated. The Space Station represents the latest level of size and complexity in satellite development; it will be nearly 100 meters in major dimensions and will have a life requirement of thirty years. It will have numerous mechanisms critical to its success, some of which will be exposed to the space environment. Designing long-life lubrication systems and choosing appropriate lubricants for these systems will be necessary for their meeting the requirements and for avoiding failures with associated dependent mechanisms. The purpose of this program was to identify the various critical mechanisms and review their designs during the overall design and development stage so that problem areas could be avoided or minimized prior to the fabrication of hardware. The specific objectives were fourfold: (1) to perform a tribology survey of the Space Station for the purpose of documenting each wear point as to materials involved, environmental conditions, and operating characteristics; (2) to review each wear point (point of relative motion) as to the lubrication used and substrate materials selected in the context of its operating characteristics and the environmental conditions imposed; (3) to make recommendations for improvement in areas where the lubricant chosen and/or where the substrate (materials of the wear couple) are not considered optimum for the application; and (4) to make or recommend simulated or full scale tests in tribological areas where the state-of-the-art is being advanced, in areas where new designs are obviously being employed and a critical review would indicate that problems are a strong possibility, and/or where excessive wear, a malfunction, or excessive leakage would create fluid systems problems or contamination of exposed optical equipment.

Dufrane, K. F.↗
NASA NTRSDate not supplied

Single and Multi-Node Modeling of Direct, Submerged, and Self-Pressurization of A Cryogenic Propellant Tank Using Nodal Tools

The pressurization of cryogenic propellant tanks will always be an important process so long as cryogenic liquids are being considered as fuel sources or used for other in-space applications. Pressure control of the tank ullage is necessary for managing propellant flowrates to an engine or a receiver tank, and modeling of the process is used to predict the pressurant requirements and the amount of propellant boiloff. Direct ullage pressurization is the more traditional approach to tank pressurization, as the physics are straight-forward, and ample test (flight) data have been collected and analyzed over the past several decades. Submerged injection pressurization is an alternate method for tank pressurization and has been shown to reduce pressurant requirements, subcool the propellant, and reduce the risk of ullage collapse. Additionally, the pressurant gas entering the ullage is usually much colder when using the submerged pressurization approach, resulting in reduced propellant boiloff. These benefits are at the expense of vaporizing a small percentage of the propellent. Both tank pressurization methods are viable options for current and future space missions, and it is important to have the capability of analyzing the tank ullage conditions for both approaches. Our previous work has demonstrated the development of a Generalized Fluid System Simulation Program (GFSSP) model, which contains a thermodynamic equilibrium heat and mass transfer subroutine capable of effectively analyzing both direct and submerged pressurization systems [1-2]. This subroutine has most recently been enhanced to include the non-equilibrium effect of pressurant dissolution into the propellant. To date the ullage has always been represented as a single node, and although the simulated single-node temperatures have good comparison with the volume-averaged ullage temperatures computed from test data, the physics of the thermal stratification in the ullage were never captured, and adjustment factors in the model were required. The purpose of this paper is to introduce the development of a multi-node ullage model using GFSSP and to discuss the improvements of the simulated ullage temperature distribution and its resulting effects on ullage heat transfer processes. Test data from the Cryogenic Propellant Storage and Transfer Engineering Developmental Unit (CPST EDU) was used for model validation. For additional comparison, a Thermal Desktop (TD) model was also developed to analyze the CPST EDU direct ullage pressurization tests using both a single node and multi-node approach. The model includes the direct pressurant line, vent line, fill/drain line, and a TD FloCAD Compartment. The TD FloCAD Compartment is employed to represent the liquid and ullage as single volumes inside the tank, to include a liquid/vapor interface, and to generate network level objects such as lumps (analogous to nodes in GFSSP), paths, and ties between the fluid and thermal elements. An established heat load on the model tank was leveraged from a pre-existing higher-fidelity model correlated to CPST EDU test data.

pressurization↗
NASA NTRS2020

Thoracic Pressure Does Not Impact CSF Pressure via Compartment Compliance

Space acquired neuro-ocular syndrome (SANS) remains a difficult risk to characterize due to the complex multi-factorial etiology related to physiological responses to the spaceflight environment. Fluid shift and the resultant change on the Cardiovascular (CV) and cerebral spinal fluid systems (CSF) in the absence of gravity continue to be considered a contributing factor to the progression of SANS. In this study, we utilize a computational model of the CSF and CV interface to establish the sensitivity that intracranial pressure, and subsequently the optic nerve sheath pressure, exhibits due to variations in thoracic pressure, assuming the cranial perfusion pressure, i.e. mean arterial pressure (MAP) to central venous pressure (CVP), is known. Methods: The GRC Cross cutting computational modeling project created as model of the CSF and CV interaction within the cranial vault by extending the work of Stevens et al. [1] by modifying the representative anatomy to include a separate venous sinus, jugular veins, secondary veins and extra jugular pathways [2-3] to more adequately represent the vascular drainage pathways from the cranial vault (Figure 1). Assuming the MAP, CVP and thoracic pressure are known, we initiated this enhanced computational model assuming a supine positon and utilized a linear ramp to vary the thoracic pressure from the assumed supine state to the target pressure corresponding to set MAP and CVP values. The model generates the time based CSF pressure values (Figure2). Results and Conclusions: Following this analysis, CSF pressure shows significant independence from thoracic pressure changes (16 mmHg in thoracic pressure produces < 1mmHg change in CSF pressure), being mostly dependent on perfusion pressure. Similarly fluid redistribution is not predicted to be impacted over a level of 1mL. We note that this simulation represents an acute changes (order of 10's of minutes) and does not represent the long term effects.

Munster, Drayton W.↗
NASA NTRSDate not supplied

Phosphate Textural Diversity in CI Chondrites and C-Type Asteroids

Introduction: Apatite, Ca 5 (PO 4 ) 3 (CL/F/OH-), is a ubiquitous phosphate found throughout the solar system, including the most primitive solids, CI-chondrites [1,2] and related samples of carbonaceous asteroids Ryugu [3] and Bennu [4], returned by JAXA’s Hayabusa2 and NASA’s OSIRIS-REx missions, respectively. Apatite in these primitive solids is found as individual grains or mineral clusters and has been inferred to form from the hydrothermal sequence during cooling of their respective parent body or bodies. To better understand the formation history and reworking of these early phosphates we have undertaken a highly coordinated study of phosphate microstructures, geochemistry and U/Pb geochronology from a suite of CI meteorites and carbonaceous asteroid samples. These data have identified novel phosphate microstructures and complex relationships across a suite of apatite grains from the early solar system, indicating multiple episodes of growth and modification on the CI parent body(ies). Methods: Samples of CI chondrites, Alais, Ivuna, Orgueil, Oued Chebeika 002, Yamato (Y) 82162, Y980115, Y980134, and two chips of Hayabusa2 Ryugu particles (A0262 and C0263) have been acquired for analysis. The bulk texture of the samples were first scanned by X-ray Computed Tomography (XCT) using the Nikon XT H 320 within the XFACT facility at NASA JSC or the Xradia 620 Versa at the UTCT facility. Based on the identification of petrofabrics or features of interest from the XCT data, samples were chipped, oriented, potted in epoxy and thick sections were prepared. After anhydrously polishing the samples with silicon carbide and dry diamond powder down to 1 µm, the samples were ion polished using a Hitachi ArBlade. Energy dispersive Xray spectrometry (EDS) maps were collected to ID phosphates of interest using a JEOL 7900F SEM. The internal microstructures of identified phosphates were then mapped by electron backscatter diffraction (EBSD) using the JEOL 7900F. Based on the EDS and EBSD data, domains of interest were targeted for quantitative chemical analyses using a JEOL 8530 EPMA. Subsequently, in situ U-Pb and 207 Pb/ 206 Pb ages will be collected using a Cameca ims1290 secondary ion mass spectrometer at UCLA across a range of microstructures. Results: Apatite grains are ubiquitous throughout the CI chondrites and carbonaceous asteroid materials, found as individual grains, disseminated clusters or grain aggregates. Apatite grains are associated with serpentine, magnet-ite, and/or carbonate. Of particular interest, we have identified individual and aggregate polycrystalline grains ex-hibiting an internal ‘honeycomb’ texture (Fig. 1). Some of these grains appear overprinted by subsequent alteration while others remain unaltered. Apatite halogen sites are dominated by the missing component, assumed to be OH, and F, comparable to published values from Bennu, Ryugu and CM-chondrites [3-5]. However, the Yamato CI-like meteorites show a broader range of Cl values, and one grain from Alais is dominated by CL. Summary: Apatite growth features indicate a protracted and complex growth history, consistent with precipitation from an evolving fluid system. The ‘honeycomb’ texture identified in some CI meteorites is, to the best of our knowledge, the first report of such a microstructure in meteoritic phosphate. The microtextures and zoning will guide subsequent age analyses, to better constrain the formation and reworking of phosphate in CI(-like) materials. Acknowledgments: We thank the National Institute of Polar Research, Japan for samples of Y82162, 980115 and 980134 meteorites, ASU’s Buseck Center for Meteorite Studies for samples of Ivuna and Alais meteorites, and JAXA curation for chips of Ryugu material. This work was funded by NASA ROSES LARS grant 24-LARS24-0014. References: [1] Morlok et al., 2016, GCA 70:5371-5394. [2] Alfin g et al., 2019, Geochemistry 79:125532. [3] Nakamura et al. (2022) Science 379:1-15. [4] Seifert et al. (2026) MAPS 61:504-521. [5] Piralla et al. (2021) MAPS 56:809-828.

CI chondrites↗
DOE OSTI2022

CFD simulations of electric motor end ring cooling for improved thermal management

Proper thermal management of an electric motor for vehicle applications extends its operating range. One cooling approach is to impinge Automatic Transmission Fluid (ATF) onto the rotor end ring. Increased ATF coverage correlates to enhanced heat transfer. Computational Fluid Dynamics (CFD) analytical tools provide a mechanism to assess motor thermal management prior to hardware fabrication. The complexity of the fluid flow (e.g., jet atomization, interface tracking, wall impingement) and heat transfer makes these simulations challenging. Computational costs are high when solving these flows on high-speed rotating meshes. Typically, a Volume-of Fluid (VOF) technique (i.e., two-fluid system) is used to resolve ATF dynamics within this rotating framework. Suitable numerical resolution of the relevant physics for thin films under strong inertial forces at high rotor speeds is computationally expensive, further increasing the run times. In this work, a numerical study of rotor-ring cooling by ATF is presented using a patent automated Cartesian cut-cell based method coupled with Automatic Mesh Refinement (AMR). This approach automatically creates the Cartesian mesh on-the-fly and can effectively handle complex rotating geometries by adaptively refining the mesh based on local gradients in the flow field which results in better resolution of the air-ATF interface. A Single non-inertial Reference Frame (SRF) approach is used to account for the rotating geometry and to further improve the overall computational efficiency. Quasi-steady state conditions are targeted in the analysis of the results. Important physics such as ATF jet structure, velocity detail near the air-jet interface, ATF coverage/accumulation on the ring surface, and cooling capacity are presented for a low-resolution Reynolds averaged Navier-Stokes (RANS), high-resolution RANS, and high-resolution Large-Eddy Simulation (LES) models. Computations are scaled over hundreds of cores on a supercomputer to maximize turnaround time. Each numerical approach is shown to capture the general trajectory of the oil jet prior to surface impingement. The high-resolution LES simulation, however, is superior in capturing small scale details and heat transfer between the free jet and surrounding air.

42 ENGINEERING↗
DOE OSTI2026

Fragile-to-strong transition in liquid As 2 S 3 under pressure: The effect of melt metallization

The well-known classification of glass-forming melts into fragile and strong liquids has several notable exceptions, including water, silica, and certain phase-change materials (PCMs). These exceptional fluid systems exhibit a fragile-to-strong transition (FST) upon cooling: a transformation from a high-temperature liquid with fast atomic dynamics, low viscosity, and low flow activation energy, to a viscous supercooled melt with high energy barriers near the glass transition temperature T g . This behavior is critically important for non-volatile memories, photonic tensor cores, reconfigurable metamaterials, and other devices, that use PCMs, enabling nanosecond-scale crystallization in the fragile regime and long data retention in the strong regime near or below T g . A significant structural transformation is expected between these two viscosity regimes, along with a semiconductor-metal (SC-M) transition upon heating, driven by high internal pressure and associated density increase. By applying high external pressure to the canonical low-conducting chalcogenide melt As 2 S 3 , we observed both the FST and the SC-M transition, occurring simultaneously within the same domain of the P, T−phase space. These findings suggest that the FST is not limited to a few exceptional liquids but is a common phenomenon, at least in systems that exhibit melt metallization within specific regions of their P, T−phase diagrams.

first-principles molecular dynamics↗
DOE OSTI2022

Sodium diffusion in heterogeneous porous media: Connecting laboratory experiments and simulations

Sodium has been suggested as a tracer for brine in reservoir formations where a significant amount of sodium ion is found mainly in the aqueous phase. Fortunately, the most abundant sodium isotope, 23 Na, is Nuclear Magnetic Resonance (NMR) active, making it possible to study the structure and dynamical properties of both bulk and pore confined fluid systems. We investigated the diffusion of key dissolved sodium species in bulk solution and porous media as a function of composition, ionic strength, and permeability of the carbonate samples using NMR relaxometry and pulsed-field gradient (PFG) NMR techniques. We use Indiana limestone as an example of natural porous media and water as a freely diffusible tracer and carrier. We demonstrate apparent diffusion measurement of sodium based on changes in spin–spin relaxation time (T 2 ) signal in pore confinement. The diffusion rate of sodium decreases with increasing counter-ion size. This effect is greater at higher ionic strengths and lower chemical potentials in porous media. The reactive transport code, CrunchFlow, was used to complement the NMR experiments to simulate diffusion behavior in porous media. Combining these two methods provides a powerful approach to estimating effective diffusion coefficients in heterogeneous matrices. The modeling considers the influence of physical properties (porosity and tortuosity) and chemical properties (geochemical composition and chemical gradients). The results presented in this work highlight the advantage of measuring apparent diffusivity using NMR T 2 relaxometry in conjunction with numerical simulation to derive effective diffusivity and the corresponding matrix properties (i.e., tortuosity) of the system.

58 GEOSCIENCES↗