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Results for “Coupled process modeling”

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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

AMPPED LDRD: Advanced Models of the Physics & Phenomena of Electrical Discharge.

This Laboratory Directed Research and Development (LDRD) project aimed at addressing an unmet need for physics-based models that enable prediction of electrical breakdown in the presence of high voltage gradients and real-world environments. This project focused on understanding coupled plasma-surface feedback phenomena critical to electrical discharge processes and design of breakdown voltages, breakdown times, and breakdown paths. New secondary electron emission and coupled plasma-surface measurement methods and models were developed. Highly reproducible discharge experiments were developed to provide current-voltage data as a function of time, and methods were developed to condition electrodes for predictable discharge. To assess plasma-surface feedback mechanisms, new surface physics capabilities, including measurement systems for local and global photoemission yield and ion-induced secondary electron emission yield were developed. Discharge models were developed to incorporate these yields for predicting discharge behavior to understand influence of surface physics on discharge current and time evolution, and methods to accelerate these simulations were demonstrated. A key finding was that the initiation process of a non-vacuum discharge appears highly dependent on photoemission at the cathode. Advanced diagnostics were developed, including spatial electrical field imaging, spectroscopy of plasmas, and high-speed imaging of discharge event s in metal and dielectric environments. These diagnostics and improved electrical models are a step toward enabling quantitative design margins, assurance of safety architectures, and implementation of novel materials and technologies for wide ranging energy and electronics applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2017

Observations, Modeling, and Predictions of Solar Activity From the Deep Interior to the Corona

Solar activity is a manifestation of magnetic self-organization processes that involve complex dynamical coupling of various layers of the Sun acting over a broad range of spatial and temporal scales. Synergy of observational, theoretical, and modeling efforts is key to understanding solar activity variation, dynamics, and evolution and to developing reliable physics-based forecasts of long-term solar cycles and short-term activity manifestations, “seasons of solar activity”, such as periods of enhanced flaring and CME activity. The session welcomes observers, modelers, and theoreticians to share their results and ideas and to discuss current challenges, development of emerging fields (such as data assimilation), and the analysis of historical and modern observational data using theoretical modeling, interpretations, and predictions.

Deep Interior↗
NASA NTRS2017

Realistic Modeling of Interaction of Quiet-Sun Magnetic Fields with the Chromosphere

High­‐resolution observations and 3D MHD simulations reveal intense interaction between the convection zone dynamics and the solar atmosphere on subarcsecond scales. To investigate processes of the dynamical coupling and energy exchange between the subsurface layers and the chromosphere we perform 3D radiative MHD modeling for a computational domain that includes the upper convection zone and the chromosphere, and investigate the structure and dynamics for different intensity of the photospheric magnetic flux. For comparison with observations, the simulation models have been used to calculate synthetic Stokes profiles of various spectral lines. The results show intense energy exchange through small­‐scale magnetized vortex tubes rooted below the photosphere, which provide extra heating of the chromosphere, initiate shock waves, and small­‐scale eruptions.

quiet-sun↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

[Multi-Scale Convergence of Cold-Land Process Representation in Land-Surface Models, Microwave Remote Sensing, and Field Observations]

The cryosphere is a major component of the hydrosphere and interacts significantly with the global climate system, the geosphere, and the biosphere. Measurement of the amount of water stored in the snow pack and forecasting the rate of melt are thus essential for managing water supply and flood control systems. Snow hydrologists are confronted with the dual problems of estimating both the quantity of water held by seasonal snow packs and time of snow melt. Monitoring these snow parameters is essential for one of the objectives of the Earth Science Enterprise-understanding of the global hydrologic cycle. Measuring spatially distributed snow properties, such as snow water equivalence (SWE) and wetness, from space is a key component for improvement of our understanding of coupled atmosphere-surface processes. Through the GWEC project, we have significantly advanced our understandings and improved modeling capabilities of the microwave signatures in response to snow and underground properties.

Shi, Jiancheng↗
DOE OSTI2023

General Kinetic Model for pH Dependence of Proton-Coupled Electron Transfer: Application to an Electrochemical Water Oxidation System

The pH dependence of proton-coupled electron transfer (PCET) reactions, which are critical to many chemical and biological processes, is a powerful probe for elucidating their fundamental mechanisms. Herein, a general, multichannel kinetic model is introduced to describe the pH dependence of both homogeneous and electrochemical PCET reactions. According to this model, a weak pH dependence can arise from the competition among multiple sequential and concerted PCET channels involving different forms of the redox species, such as protonated and deprotonated forms, as well as different proton donors and acceptors. The contribution of each channel is influenced by the relative populations of the reactant species, which often depend strongly on pH, leading to complex pH dependence of PCET apparent rate constants. This model is used to explain the origins of the experimentally observed weak pH dependence of the electrochemical PCET apparent rate constant for a ruthenium-based water oxidation catalyst attached to a tin-doped In2O3 (ITO) surface. The weak pH dependence is found to arise from the intrinsic differences in the rate constants of participating channels and the dependence of their relative contributions on pH. This model predicts that the apparent maximum rate constant will become pH-independent at higher pH, which is confirmed by experimental measurements. Our analysis also suggests that the dominant channels are electron transfer at lower pH and sequential PCET via electron transfer followed by fast proton transfer at higher pH. Furthermore, this work highlights the importance of considering multiple competing channels simultaneously for PCET processes.

Catalysts↗
NASA NTRS2004

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated by coupling a mesoscale atmospheric model (MM5) and a detailed, land surface model, PLACE (the Parameterization for Land-Atmosphere-Cloud Exchange). The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The control simulation with the PLACE land surface model and variable sea surface temperature captured the basic signatures of the monsoon onset processes and associated rainfall statistics. Sensitivity tests indicated that simulations were sigmficantly improved by including the PLACE land surface model. The mechanism by which the land surface processes affect the moisture transport and the convection during the onset of the southeast Asian monsoon were analyzed. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation: the southwest low-level flow over the Indo-china peninsula and the northern, cold frontal intrusion from southern China. The surface sensible and latent heat fluxes modified the low-level temperature distribution and gradient, and therefore the low-level wind due to the thermal wind effect. The more realistic forcing of the sensible and latent heat fluxes from the detailed, land surface model improved the low-level wind simulation apd associated moisture transport and convection.

Wang, Yansen↗
NASA NTRS2004

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated by coupling a mesoscale atmospheric model (MM5) and a detailed, land surface model, PLACE (the Parameterization for Land-Atmosphere-Cloud Exchange). The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The control simulation with the PLACE land surface model and variable sea surface temperature captured the basic signatures of the monsoon onset processes and associated rainfall statistics. Sensitivity tests indicated that simulations were significantly improved by including the PLACE land surface model. The mechanism by which the land surface processes affect the moisture transport and the convection during the onset of the southeast Asian monsoon were analyzed. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation: the southwest low-level flow over the Indo-China peninsula and the northern, cold frontal intrusion from southern China. The surface sensible and latent heat fluxes modified the low-level temperature distribution and merit, and therefore the low-level wind due to the thermal wind effect. The more realistic forcing of the sensible and latent heat fluxes from the detailed, land surface model improved the low-level wind simulation and associated moisture transport and convection.

Wang, Yansen↗
DOE OSTI2021

On the realization of WIMPflation

In this work, we consider models for inflation with a stable inflation. Reheating is achieved through scattering processes such as ΦΦ → h h, where h is the Standard Model Higgs boson. We consider the reheating process in detail and show that for a relatively large coupling (needed for the late annihilations of the inflation during freeze-out), reheating is almost instantaneous leading to a relatively high reheating temperature. The process ΦΦ ↔ h h brings the inflation back into equilibrium, leading to a well studied scalar singlet dark matter candidate and Higgs portal model. We argue that such models can be derived from no-scale supergravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1997

Effects of Buoyancy on Laminar and Turbulent Premixed V-Flame

Turbulent combustion occurs naturally in almost all combustion systems and involves complex dynamic coupling of chemical and fluid mechanical processes. It is considered as one of the most challenging combustion research problems today. Though buoyancy has little effect on power generating systems operating under high pressures (e.g., IC engines and turbines), flames in atmospheric burners and the operation of small to medium furnaces and boilers are profoundly affected by buoyancy. Changes in burner orientation impacts on their blow-off, flash-back and extinction limits, and their range of operation, burning rate, heat transfer, and emissions. Theoretically, buoyancy is often neglected in turbulent combustion models. Yet the modeling results are routinely compared with experiments of open laboratory flames that are obviously affected by buoyancy. This inconsistency is an obstacle to reconciling experiments and theories. Consequently, a fundamental understanding of the coupling between turbulent flames and buoyancy is significant to both turbulent combustion science and applications. The overall effect of buoyancy relates to the dynamic interaction between the flame and its surrounding, i.e., the so-called elliptical problem. The overall flame shape, its flowfield, stability, and mean and local burning rates are dictated by both upstream and downstream boundary conditions. In steady propagating premixed flames, buoyancy affects the products region downstream of the flame zone. These effects are manifested upstream through the mean and fluctuating pressure fields to influence flame stretch and flame wrinkling. Intuitively, the effects buoyancy should diminish with increasing flow momentum. This is the justification for excluding buoyancy in turbulent combustion models that treats high Reynolds number flows. The objectives of our experimental research program is to elucidate flame-buoyancy coupling processes in laminar and turbulent premixed flames, and to characterize microgravity (micro g) premixed flames. The results are used to derive appropriate scaling parameters for guiding the development of theoretical models to include the effects of buoyancy. Knowledge gain from the analysis will also contribute to further understanding of the elliptical nature of premixed flames. Our current emphasis is to examine the momentum limit above which the effects of buoyancy would become insignificant. This is accomplished by comparing the flowfields and the mean properties of normal gravity flames (+g), and reversed gravity flames (-g, up-side-down flames) at different flow velocities and turbulence intensities. Microgravity (micro g) flames experiments provide the key reference data to reconcile the differences between flames in +g and -g. As flame configuration has significant impact on premixed flames characteristics we have studied axi-symmetric conical flames and plane-symmetric rod-stabilized v-flames. The two configurations produce distinct features that dictates how the flames couple with buoyancy. In a conical flame, the hot products plume completely envelopes the flame cone and shields the flame from direct interaction with the ambient air. The plume originates at the burner rim and generates a divergent flowfield. In comparison, the products region of v-flames forms between the twin flame sheets and it is convergent towards the center-plane. Interaction with ambient air is limited to the two end regions of the stabilized rod and beyond the flame sheets.

Cheng, Robert K.↗
NASA NTRS1992

Environmental fatigue of an Al-Li-Cu alloy. Part 3: Modeling of crack tip hydrogen damage

Environmental fatigue crack propagation rates and microscopic damage modes in Al-Li-Cu alloy 2090 (Parts 1 and 2) are described by a crack tip process zone model based on hydrogen embrittlement. Da/dN sub ENV equates to discontinuous crack advance over a distance, delta a, determined by dislocation transport of dissolved hydrogen at plastic strains above a critical value; and to the number of load cycles, delta N, required to hydrogenate process zone trap sites that fracture according to a local hydrogen concentration-tensile stress criterion. Transgranular (100) cracking occurs for process zones smaller than the subgrain size, and due to lattice decohesion or hydride formation. Intersubgranular cracking dominates when the process zone encompasses one or more subgrains so that dislocation transport provides hydrogen to strong boundary trapping sites. Multi-sloped log da/dN-log delta K behavior is produced by process zone plastic strain-hydrogen-microstructure interactions, and is determined by the DK dependent rates and proportions of each parallel cracking mode. Absolute values of the exponents and the preexponential coefficients are not predictable; however, fractographic measurements theta sub i coupled with fatigue crack propagation data for alloy 2090 established that the process zone model correctly describes fatigue crack propagation kinetics. Crack surface films hinder hydrogen uptake and reduce da/dN and alter the proportions of each fatigue crack propagation mode.

Piascik, Robert S.↗
DOE OSTI2023

Nondestructively Visualizing and Understanding the Mechano-Electro-chemical Origins of “Soft Short” and “Creeping” in All-Solid-State Batteries

All-solid-state Li-metal batteries (ASLMBs) represent a significant breakthrough in the quest to overcome limitations associated with traditional Li-ion batteries, particularly in energy density and safety aspects. However, widespread implementation is stymied due to a lack of profound understanding of the complex mechano-electro-chemical behavior of Li metal in the ASLMBs. Herein, operando neutron imaging and X-ray computed tomography (XCT) are leveraged to nondestructively visualize Li behaviors within ASLMBs. This approach offers real-time observations of Li evolutions, both pre- and post- occurrence of a “soft short”. The coordination of 2D neutron radiography and 3D neutron tomography enables charting of the terrain of Li metal deformation operando. Concurrently, XCT offers a 3D insight into the internal structure of the battery following a “soft short”. Despite the manifestation of a “soft short”, the persistence of Faradaic processes is observed. To study the elusive “soft short”, phase field modeling is coupled with electrochemistry and solid mechanics theory. The research unravels how external pressure curbs dendrite growth, potentially leading to dendrite fractures and thus uncovering the origins of both “soft” and “hard” shorts in ASLMBs. Furthermore, by harnessing finite element modeling, it dive deeper into the mechanical deformation and the fluidity of Li metal.

25 ENERGY STORAGE↗
DOE OSTI2018

Local Exact Controllability of Two-Phase Field Solidification Systems with Few Controls

We analyze a control problem for a phase field system modeling the solidification process of materials that allow two different types of crystallization coupled to a Navier–Stokes system and a nonlinear heat equation, with a reduced number of controls. We prove that this system is locally exactly controllable to suitable trajectories, with controls acting only on the motion and heat equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Machine learning to discover mineral trapping signatures due to CO 2 injection

Mineral trapping is pursued as a geological CO 2 sequestration (GCS) mechanism because it permanently stores CO 2 in solid phases or minerals. However, CO 2 mineral-trapping mechanisms are poorly understood due to (1) lack of sufficient field and laboratory data characterizing these complex processes, and (2) challenges to develop site-specific reactive-transport models coupling fluid flow and geochemical reactions occurring at various temporal (from milliseconds to years) and spatial (from pore (millimeters) to field (kilometers)) scales. Reactive transport with additional complexities such as heterogeneity can make the simulation outputs even more difficult to interpret because of complex nonlinearity and multi-scale interdependencies. Furthermore, the values of model outputs such as concentrations can vary by several orders of magnitude, making it harder to correlate and characterize the impact of the variables via traditional data interpretation techniques such as exploratory data analyses. Recently, machine learning (ML) has shown promise in feature discovery and in highlighting hidden mechanisms that cannot be obtained by existing data-analytics and statistical methods. In this study, we applied an unsupervised ML approach, non-negative matrix factorization with custom -means clustering (NMF) to the data generated by reactive-transport simulations of GCS. The reactive-transport data consisted of 19 attributes, including four physio-chemical variables (pH, porosity, aqueous CO 2 , and sequestered CO 2 ), six chemical species (K + , Na + , HCO, Ca 2+ , Mg 2+ , Fe 2+ ), and four carbonate minerals (calcite, dolomite, siderite, and ankerite), a feldspar mineral (albite), and four clay minerals (illite, clinochlore, kaolinite, and smectite) over a period of 200 years of simulation time. Furthermore, the simulation data used was for Morrow B sandstone at the Farnsworth hydrocarbon unit in Texas. Data are sampled at two locations within the model domain: (1) at the injection well and (2) 200 m west of the injection well. The injection was performed for a period of 10 years. Using NMF, we estimated the temporal interdependencies among the 19 attributes over a span of 200 years. We found that NMF was able to identify four reaction stages and their dominant attributes; these cannot be directly discerned through traditional visualization (e.g., line plots, Pareto analysis, Glyph-based visualization methods) or exploratory data analysis tools of the simulation data. The four stages were: reactions in the injection phase followed by short-, mid-, and long-term reactions. The NMF analysis also revealed that 10 among the 19 attributes are dominant. These dominant attributes for mineral trapping include calcite, dolomite at injection well, siderite at 200 m away from the injection well, clinochlore, kaolinite, Na + , K + , Ca 2+ , Mg 2+ , pH, and aqeuous CO 2 . Finally, at late times (65–200 years), our results showed that calcite plays a major role in mineral trapping with insignificant contribution from siderite, ankerite, and clay minerals. These findings make the proposed unsupervised ML-model attractive for reactive-transport sensing towards real-time GCS monitoring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Solvent Induced Proton Polarization within the Nuclear–Electronic Orbital Framework

To explicitly account for nuclear quantum effects and solvent environments in simulations of chemical processes, the nuclear-electronic orbital approach is coupled with a polarizable continuum model (PCM). This NEO–PCM approach is used to explore the influence of solvation on nuclear polarization through applications to a water dimer and a set of protonated water tetramers. Nuclear polarization in these species is analyzed in terms of changes in proton density and oxygen–hydrogen bond length. Solvation is shown to enhance nuclear polarization with increasing dielectric constant. For the water dimer, the internal, hydrogen-bonded proton is shown to polarize more than the external, free proton. Moreover, proton quantization leads to greater solvent polarization through their mutual polarization. Furthermore, these calculations highlight the complex interplay among electronic, nuclear, and solvent polarization in chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Operando Surface-Enhanced Infrared Spectroscopy Connects Interfacial Dynamics with Reaction Kinetics During Electrochemical CO 2 Reduction on Copper

The reaction microenvironment plays a key role in dictating the selectivity of electrochemical CO 2 reduction. However, understanding the chemical nature of this microenvironment under operating conditions remains a substantial challenge. For this study, we employed attenuated total reflectance surface-enhanced infrared absorption spectroscopy (ATR-SEIRAS) in operando for simultaneous measurements of reaction kinetics and concentrations of reactants and intermediates at the reaction interface, all under controlled mass transport conditions. These operando measurements enable direct correlations between the reaction microenvironment, mass transport, and kinetics for a Cu electrocatalyst, such as higher local concentrations of CO 2 under faster mass transport corresponding to higher rates of CO 2 reduction. We observed that faster mass transport decreased the *CO coverage at less negative potentials (-0.6 V RHE ) and increased the *CO coverage at more negative potentials (-1.1 V RHE ). We developed a transport-coupled kinetic model that captures these spectroscopic observations and provides insight into the processes controlling interfacial concentrations of reactants and intermediates, aiding future efforts toward tailoring reaction microenvironments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery

Wastewater is a misplaced resource well suited to recover nutrients, value-added chemicals, energy, and clean water. A photoelectrochemical device is proposed to transform wastewater nitrates to ammonia and nitrous oxide, coupled with water oxidation. Numerical models were developed to quantify the dependence of process efficiencies and nitrogen-removal rates on light absorber band gaps, electrocatalytic kinetic parameters, competing oxygen reduction and hydrogen evolution reactions, and the reacting nitrate species concentrations that affect the mass-transfer limited current densities. With a single light-absorber and state-of-the-art catalysts, optimal solar-to-chemical efficiencies of 7% and 10% and nitrogen-removal rates of 260 and 395 gN m -2 day -1 are predicted for nitrate reduction to ammonia and nitrous oxide, respectively. The influence of competing reactions on the performance depends on the nitrate concentration and band gap of the light absorber modeled. Oxygen reduction is more dominant than hydrogen evolution to compete with the nitrate reduction reaction, but it is mass-transfer limited. Even with kinetic parameters that enhanced the driving forces for the competing reactions, the performance is only minimally affected by these reactions for optimally selected band gaps and nitrate concentrations larger than 100 mM. Here, theoretically predicted peak nitrogen removal rates and specific energy intensities are competitive with reported estimates for electrochemical and Sharon-Anammox processes for ammonia recovery and nitrogen removal, respectively. This result, together with the added benefit of harnessing sunlight to produce value-added products, indicates promise in the photoelectrochemical approach as a tertiary pathway to recover nutrients and energy from wastewater nitrates.

25 ENERGY STORAGE↗
DOE OSTI2023

Contrasting the Biophysical and Radiative Effects of Rising CO 2 Concentrations on Ozone Dry Deposition Fluxes

Abstract The dry deposition of ozone from the atmosphere to ecosystems is an important coupling mechanism between atmospheric chemistry and terrestrial biogeochemical processes. In most Earth system models, dry deposition is simulated using a resistor‐in‐series approach that aims to parameterize the governing biological, chemical, and physical processes through a series of functional approximations. Here, we evaluate the influence of carbon cycle‐climate responses on this parameterization using the results of the Energy Exascale Earth System Model v1.1 Biogeochemistry simulation campaign. This simulation campaign was designed in part to explore the biophysical and radiative effects of rising historical CO 2 concentrations on the Earth system. We find that while the global annual ozone dry deposition is relatively insensitive to these effects, regionally the influence can be up to 10%. The strongest regional sensitivities in ozone dry deposition are predominantly in higher latitudes over land in the northern hemisphere and are dominated by the radiative effect of CO 2 , with little net influence of biophysical responses. Of all the impacts of the radiative effect of CO 2 , we point to the potential importance of accurately representing ozone deposition to snow in Earth System Models and provide recommendations for future simulation campaigns.

54 ENVIRONMENTAL SCIENCES↗