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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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DOE OSTI2020

Reaction heterogeneity in practical high-energy lithium–sulfur pouch cells

The lithium–sulfur (Li–S) battery is a promising next-generation energy storage technology because of its high theoretical energy and low cost. Extensive research efforts have been made on new materials and advanced characterization techniques for mechanistic studies. However, it is uncertain how discoveries made on the material level apply to realistic batteries due to limited analysis and characterization of real high-energy cells, such as pouch cells. Evaluation of pouch cells (>1 A h) (instead of coin cells) that are scalable to practical cells provides a critical understanding of current limitations which enables the proposal of strategies and solutions for further performance improvement. Herein, we design and fabricate pouch cells over 300 W h kg -1 , compare the cell parameters required for high-energy pouch cells, and investigate the reaction processes and their correlation to cell cycling behavior and failure mechanisms. Spatially resolved characterization techniques and fluid-flow simulation reveal the impacts of the liquid electrolyte diffusion within the pouch cells. We found that catastrophic failure of high-energy Li–S pouch cells results from uneven sulfur/polysulfide reactions and electrolyte depletion for the first tens of cycles, rather than sulfur dissolution as commonly reported in the literature. The uneven reaction stems from limited electrolyte diffusion through the porous channels into the central part of thick cathodes during cycling, which is amplified both across the sulfur electrodes and within the same electrode plane. A combination of strategies is suggested to increase sulfur utilization, improve nanoarchitectures for electrolyte diffusion and reduce consumption of the electrolytes and additives.

25 ENERGY STORAGE↗

DOE OSTI2025

The Efficiency of Water Vapor on Top‐of‐Atmosphere Radiation

Earth's climate sensitivity is greatly affected by the compensation between temperature feedback and water vapor (WV) feedback. Using abrupt 4xCO 2 experiments, we show that the global-mean WV feedback is nearly a linear function of the temperature feedback, the slope of which is explained by the longwave radiative efficiency of WV (ϵ). Although ϵ remains constant across models in the global mean, it exhibits substantial spatial variations and is particularly weak in Antarctica, where near-surface inversions decouple the surface from the free troposphere. We introduce a surface–free troposphere temperature difference (SFTD) metric, showing that positive SFTD (e.g., high lifting condensation level) amplifies ϵ, while negative SFTD (e.g., strong surface inversion) suppresses it. These findings provide a clear explanation of how local climate conditions modulate the radiative compensation between temperature and WV feedbacks.

climate feedback↗

DOE OSTI2019

Analog simulator of integro-differential equations with classical memristors

An analog computer makes use of continuously changeable quantities of a system, such as its electrical, mechanical, or hydraulic properties, to solve a given problem. While these devices are usually computationally more powerful than their digital counterparts, they suffer from analog noise which does not allow for error control. We will focus on analog computers based on active electrical networks comprised of resistors, capacitors, and operational amplifiers which are capable of simulating any linear ordinary differential equation. However, the class of nonlinear dynamics they can solve is limited. In this work, by adding memristors to the electrical network, we show that the analog computer can simulate a large variety of linear and nonlinear integro-differential equations by carefully choosing the conductance and the dynamics of the memristor state variable. We study the performance of these analog computers by simulating integro-diferential models related to fluid dynamics, nonlinear Volterra equations for population growth, and quantum models describing non-Markovian memory effects, among others. Finally, we perform stability tests by considering imperfect analog components, obtaining robust solutions with up to 13% relative error for relevant timescales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Generation of Large-Volume High-Pressure Plasma by Spatio-Temporal Control of Space Charge

Due to the fundamental limitations of scaling, very little progress has been made towards achieving a large-volume dense non-equilibrium plasma near atmospheric pressures. Commercially available state-of-the art glow-like atmospheric plasma devices for industrial applications are either narrow tubes or wide slits with narrow openings. Often multiple sources are put together in various configurations to process larger surfaces. The traditional methods of exciting electrodes create spatially fixed electric fields. As a result, the space charge at atmospheric pressure tends to be spatially confined resulting in non-uniformity which eventually leads to instability as the discharge is scaled. Theoretical work done under this project showed that it is possible to generate a spatially rotating electric field by exciting a set of electrodes with phase staggered sinusoidal waveforms. The modeling and simulations were done using plasma fluid models. It was shown that such a field can produce a uniform plasma. At the conclusion of the project, experimental proof of concept with an eight-electrode system in various gases (Air, Helium and Argon) was demonstrated. Power measurements and spectral investigation show that the concept can be used to generate a uniform stable plasma. This plasma source has the potential of opening new applications of nonthermal plasma including combustion of carbon-free fuel. The current limitation of the proposed method in scaling to higher volume and pressure is the need for multiple high voltage amplifiers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Vorticity screening by dense layers

We investigate variable density layers in the presence of vortices, by analogy to line charges in the presence of a dielectric slab. We adapt solutions for dielectric layers from the literature to the variable density fluid case, obtaining exact hypergeometric expressions for flow velocities induced everywhere by a vortex in the vicinity of a finite-thickness slab of different densities. The dimensionless Atwood number, which appears naturally in other variable density phenomena, such as the Rayleigh–Taylor instability, reappears here as the natural ordering parameter for the influence of the slab, which acts primarily to screen the influence of vorticity across the slab to a lower effective circulation. The solution takes the form of scaling correction factors that might be applied to computational models or evaluated directly. Extensions, where vorticity is localized within the dense layer itself and amplified outside of it, are considered, as well as some speculative applications such as inertial confinement fusion capsule designs.

42 ENGINEERING↗

DOE OSTI2022

Removal of Non-Specifically Bound Proteins Using Rayleigh Waves Generated on ST-Quartz Substrates

Label-free biosensors are plagued by the issue of non-specific protein binding which negatively affects sensing parameters such as sensitivity, selectivity, and limit-of-detection. In the current work, we explore the possibility of using the Rayleigh waves in ST-Quartz devices to efficiently remove non-specifically bound proteins via acoustic streaming. A coupled-field finite element (FE) fluid structure interaction (FSI) model of a surface acoustic wave (SAW) device based on ST-Quartz substrate in contact with a liquid loading was first used to predict trends in forces related to SAW-induced acoustic streaming. Based on model predictions, it is found that the computed SAW body force is sufficient to overcome adhesive forces between particles and a surface while lift and drag forces prevent reattachment for a range of SAW frequencies. We further performed experiments to validate the model predictions and observe that the excitation of Rayleigh SAWs removed non-specifically bound (NSB) antigens and antibodies from sensing and non-sensing regions, while rinsing and blocking agents were ineffective. An amplified RF signal applied to the device input disrupted the specific interactions between antigens and their capture antibody as well. ST-quartz allows propagation of Rayleigh and leaky SH-SAW waves in orthogonal directions. Thus, the results reported here could allow integration of three important biosensor functions on a single chip, i.e., removal of non-specific binding, mixing, and sensing in the liquid phase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Hydrodynamic instability at impact interfaces and planetary implications

Abstract Impact-induced mixing between bolide and target is fundamental to the geochemical evolution of a growing planet, yet aside from local mixing due to jetting – associated with large angles of incidence between impacting surfaces – mixing during planetary impacts is poorly understood. Here we describe a dynamic instability of the surface between impacting materials, showing that a region of mixing grows between two media having even minimal initial topography. This additional cause of impact-induced mixing is related to Richtmyer-Meshkov instability (RMI), and results from pressure perturbations amplified by shock-wave refraction through the corrugated interface between impactor and target. However, unlike RMI, this new impact-induced instability appears even if the bodies are made of the same material. Hydrocode simulations illustrate the growth of this mixing zone for planetary impacts, and predict results suitable for experimental validation in the laboratory. This form of impact mixing may be relevant to the formation of stony-iron and other meteorites.

58 GEOSCIENCES↗

DOE OSTI2022

Nanoconfinement matters in humidified CO 2 interaction with metal silicates

With enigmatic observations of enhanced reactivity of wet CO 2 -rich fluids with metal silicates, the mechanistic understanding of molecular processes governing carbonation proves critical in designing secure geological carbon sequestration and economical carbonated concrete technologies. Here, we use the first principle and classical molecular simulations to probe the impact of nanoconfinement on physicochemical processes at the rock–water–CO 2 interface. We choose nanoporous calcium–silicate–hydrate (C–S–H) and forsterite (Mg 2 SiO 4 ) as model metal silicate surfaces that are of significance in cement chemistry and geochemistry communities, respectively. We show that while a nanometer-thick interfacial water film persists at unsaturated conditions consistent with in situ infrared spectroscopy, the phase behavior of the water–CO 2 mixture changes from its bulk counterpart depending on the surface chemistry and nanoconfinement. We also observe enhanced solubility at the interface of water and CO 2 phases, which could amplify the CO 2 speciation rate. Additionally, through free energy calculations, we show that CO 2 could be found in a metastable state near the C–S–H surface, which can potentially react with surface water and hydroxyl groups to form carbonic acid and bicarbonate. These findings support the explicit consideration of nanoconfinement effects in reactive and non-reactive pore-scale processes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Geometry and dynamics of passive scalar structures in compressible turbulent mixing

We present a structure-based numerical analysis of passive scalar mixing in decaying homogeneous isotropic turbulence (DHIT) and shock-turbulence interaction canonical configurations. The analysis focuses on the temporal evolution of ensembles of passive scalar structures, initialized as spheres of different sizes relative to the Taylor microscale. An algorithm is introduced to track the evolution of each individual structure and the interactions with other structures in the ensemble, relating changes in the surface geometry and the underlying physical processes (turbulent transport, scalar dissipation, and shock compression). The tracking algorithm is applied to datasets from shock-capturing direct numerical simulations of DHIT, with Taylor microscale Reynolds number Re λ =40 and turbulence Mach number M t =0.2 ⁠, and STI cases in which the turbulence is processed by a shock wave at Mach numbers M = 1.5 and 3.0. Temporal surface convolution increases for initially larger structures, resulting in a higher probability of locally hyperbolic geometries where breakup into smaller structures occurs. Shock-induced deformation of the structures amplifies breakup processes, enhancing mixing, particularly for larger structures. Mixing enhancement by the shock is manifested as an amplification of the surface-averaged scalar gradient, which increases for initially larger structures. The alignment between the scalar gradient and the most extensional strain-rate eigendirection on the scalar isosurfaces also increases across the shock. Larger magnitudes of the scalar gradient and its alignment with the most compressive strain-rate eigendirection correlate with flatter surface regions. Shock-induced structure compression increases the area coverage of flat regions, where the amplification of scalar gradient is localized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Coupled geomechanical investigation of depletion-induced fault reactivation

Fault reactivation during subsurface fluid production pose significant challenges to safe and sustainable resource extraction. Here, this study presents a three-dimensional coupled geomechanical framework to investigate the processes driving fault reactivation, capturing the interactions between reservoir dynamics and geomechanical responses. Verification against theoretical estimations based on linear poroelasticity confirms the model's capacity in representing reservoir background stress responses. However, the study reveals that relying solely on background stress states can underestimate or overestimate fault reactivation potential, emphasizing the importance of including localized stress perturbations such as differential compaction and stress redistribution. Applied to a fault (M1) inspired by the geological characteristics of the Groningen field, the model shows slip initiation at 2965 m depth with 16.0 MPa depletion, aligning with field observations where seismicity occurred at approximately 3 km depth after 15.8 MPa depletion. Parametric studies reveal: (1) inelastic reservoir compaction delays fault reactivation and mitigates fault slip by reducing stress concentration, (2) higher intermediate in-situ stress magnitudes decrease the Coulomb Failure Stress (CFS) increase rate and reduce fault slip, (3) larger fault offsets amplify shear stress near the offset zone, promoting earlier reactivation and longer rupture propagation, and (4) fault permeability significantly influences pressure diffusion, with low-permeability faults leading to sharper stress changes and earlier fault destabilization. These insights highlight the critical role of geological and mechanical parameters in fault reactivation and provide a predictive framework for mitigating induced seismicity risks.

Coupled geomechanical modeling↗

DOE OSTI2018

Impact of numerical choices on water conservation in the E3SM Atmosphere Model version 1 (EAMv1)

Abstract. The conservation of total water is an important numerical feature for global Earth system models. Even small conservation problems in the water budget can lead to systematic errors in century-long simulations. This study quantifies and reduces various sources of water conservation error in the atmosphere component of the Energy Exascale Earth System Model. Several sources of water conservation error have been identified during the development of the version 1 (V1) model. The largest errors result from the numerical coupling between the resolved dynamics and the parameterized sub-grid physics. A hybrid coupling using different methods for fluid dynamics and tracer transport provides a reduction of water conservation error by a factor of 50 at 1∘ horizontal resolution as well as consistent improvements at other resolutions. The second largest error source is the use of an overly simplified relationship between the surface moisture flux and latent heat flux at the interface between the host model and the turbulence parameterization. This error can be prevented by applying the same (correct) relationship throughout the entire model. Two additional types of conservation error that result from correcting the surface moisture flux and clipping negative water concentrations can be avoided by using mass-conserving fixers. With all four error sources addressed, the water conservation error in the V1 model becomes negligible and insensitive to the horizontal resolution. The associated changes in the long-term statistics of the main atmospheric features are small. A sensitivity analysis is carried out to show that the magnitudes of the conservation errors in early V1 versions decrease strongly with temporal resolution but increase with horizontal resolution. The increased vertical resolution in V1 results in a very thin model layer at the Earth's surface, which amplifies the conservation error associated with the surface moisture flux correction. We note that for some of the identified error sources, the proposed fixers are remedies rather than solutions to the problems at their roots. Future improvements in time integration would be beneficial for V1.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Clustering of inertial particles in turbulent flow through a porous unit cell

We report direct numerical simulation is used to investigate effects of turbulent flow in the confined geometry of a face-centred cubic porous unit cell on the transport, clustering and deposition of fine particles at different Stokes numbers (St = 0.01, 0.1, 0.5, 1, 2) and at a pore Reynolds number of 500. Particles are advanced using one-way coupling and the collision of particles with pore walls is modelled as perfectly elastic with specular reflection. Tools for studying inertial particle dynamics and clustering developed for homogeneous flows are adapted to take into account the embedded, curved geometry of the pore walls. The pattern and dynamics of clustering are investigated using the volume change of Voronoi tesselation in time to analyse the divergence and convergence of the particles. Similar to the case of homogeneous, isotropic turbulence, the cluster formation is present at large volumes, while cluster destruction is prominent at small volumes and these effects are amplified with the Stokes number. However, unlike homogeneous, isotropic turbulence, the formation of a large number of very small volumes was observed at all Stokes numbers and attributed to the collision of particles with the pore wall. Multiscale wavelet analysis of the particle number density indicates that the peak of the energy density spectrum, representative of enhanced particle clustering, shifts towards larger scales with an increase in the Stokes number. Scale-dependent skewness and flatness quantify the intermittent void and cluster distribution, with cluster formation observed at small scales for all Stokes numbers, and void regions at large scales for large Stokes numbers.

42 ENGINEERING↗

DOE OSTI2019

Design of a new turbulent dynamo experiment on the OMEGA-EP

Turbulent dynamos that exponentially amplify initially small, seed magnetic fields are crucial in magnetizing the Galaxy and beyond. Until now, the ideal environment for turbulent dynamos to grow has been difficult to recreate. In a new approach, we leverage the long pulse capability of the OMEGA-EP laser to recreate the highly conductive and inviscid (Rem∼5500, Prm≳1) growth environment of the turbulent dynamo within the magnetized plasma jet ablated from a simple cone target of CH plastic. In 3-D FLASH simulations of our scheme, we find that the ideal dynamo environment is a typically ∼1 mm3, ≳1.5 keV hot spot where the laser beams intersect to produce maximum direct heating of the jet plasma. The dynamo environment is maintained from the onset of steady flows through the ∼10 ns length of the laser pulse. For a plasma vorticity of 0.3–3.0 ns–1 and a dynamo active over ∼5 ns, the magnetic energy increases on an exponential trajectory by more than a decade. Fourier analysis reveals that the dynamo progressively saturates up to EB/EK∼20% from small scales k≳30 cm−1 to large in the time it is sustained. We find robust agreement between the evolution of magnetic energy spectra extracted from the FLASH physics simulation and that derived from synthetic sheath-accelerated proton deflectometry images, thereby demonstrating that the dynamo activity can be quantified in a real experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗