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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coupled Interfacial and Bulk Kinetics Govern the Timescales of Multiphase Ozonolysis Reactions

Chemical transformations in aerosols impact the lifetime of particle phase species, the fate of atmospheric pollutants, and both climate- and health-relevant aerosol properties. Timescales for multiphase reactions of ozone in atmospheric aqueous phases are governed by coupled kinetic processes between the gas phase, the particle interface, and its bulk, which respond dynamically to reactive consumption of O 3 . However, models of atmospheric aerosol reactivity often do not account for the coupled nature of multiphase processes. Herein, to examine these dynamics, we use new and prior experimental observations of aqueous droplet reaction kinetics, including three systems with a range of surface affinities and ozonolysis rate coefficients ( trans -aconitic acid (C 6 H 6 O 6 ), maleic acid (C 4 H 4 O 4 ), and sodium nitrite (NaNO 2 )). Using literature rate coefficients and thermodynamic properties, we constrain a simple two-compartment stochastic kinetic model which resolves the interface from the particle bulk and represents O 3 partitioning, diffusion, and reaction as a coupled kinetic system. Our kinetic model accurately predicts decay kinetics across all three systems, demonstrating that both the thermodynamic properties of O 3 and the coupled kinetic and diffusion processes are key to making accurate predictions. An enhanced concentration of adsorbed O 3 , compared to gas and bulk phases is rapidly maintained and remains constant even as O 3 is consumed by reaction. Multiphase systems dynamically seek to achieve equilibrium in response to reactive O 3 loss, but this is hampered at solute concentrations relevant to aqueous aerosol by the rate of O 3 arrival in the bulk by diffusion. As a result, bulk-phase O 3 becomes depleted from its Henry's law solubility. This bulk-phase O 3 depletion limits reaction timescales for relatively slow-reacting organic solutes with low interfacial affinity (i.e., trans-aconitic and maleic acids, with k rxn ≈ 10 3 -10 4 M -1 s -1 ), which is in contrast to fast-reacting solutes with higher surface affinity (i.e., nitrite, with k rxn ≈ 10 5 M -1 s -1 ) where surface reactions strongly impact the observed decay kinetics.

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

Photoporomechanics: An Experimental Method to Visualize the Effective Stress Field in Fluid-Filled Granular Media

Effective stress governs the mechanical behavior of porous media. In this study, we use photoelasticimetry to visualize the evolving effective stress field in fluid-filled granular media in processes that couple fluid flow and mechanical deformation. We refer to this experimental method as photoporomechanics. We develop a fabrication process to produce millimeter-scale residual-stress-free photoelastic spheres with high geometric accuracy. We use color to quantify the forces acting on the particles over a wide range of forces, while using light intensity for a small range of forces. We then provide an application of photoporomechanics to illustrate the evolution of effective stress during one-dimensional consolidation: a process by which the stresses caused by a sudden load are gradually transmitted through a fluid-filled granular pack as the fluid drains and excess pore pressures dissipate. We report our technique provides a powerful experimental model system to study the grain-scale underpinning of coupled solid-fluid processes in granular media.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Dynamic beam shaping—Improving laser materials processing via feature synchronous energy coupling

Today, tailored laser beams are rarely used and thus an opportunity to optimize existing or introduce new processes is missed. New methods of dynamic beam shaping have the potential to change that in future. This keynote paper deals with methods allowing a transient energy input into the workpiece at such time scales that the underlying interaction processes are guided towards the desired result. It shows principles, categorizes necessary system technology, and gives application examples to familiarize the reader with the topic. It postulates that time-scale-dependent coupling between transient energy input and addressed process features is key for achieving the optimum.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantifying and attributing time step sensitivities in present-day climate simulations conducted with EAMv1

Abstract. This study assesses the relative importance of time integration error in present-day climate simulations conducted with the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) at 1∘ horizontal resolution. We show that a factor-of-6 reduction of time step size in all major parts of the model leads to significant changes in the long-term mean climate. Examples of changes in 10-year mean zonal averages include the following: up to 0.5 K of warming in the lower troposphere and cooling in the tropical and subtropical upper troposphere, 1 %–10 % decreases in relative humidity throughout the troposphere, and 10 %–20 % decreases in cloud fraction in the upper troposphere and decreases exceeding 20 % in the subtropical lower troposphere. In terms of the 10-year mean geographical distribution, systematic decreases of 20 %–50 % are seen in total cloud cover and cloud radiative effects in the subtropics. These changes imply that the reduction of temporal truncation errors leads to a notable although unsurprising degradation of agreement between the simulated and observed present-day climate; to regain optimal climate fidelity in the absence of those truncation errors, the model would require retuning. A coarse-grained attribution of the time step sensitivities is carried out by shortening time steps used in various components of EAM or by revising the numerical coupling between some processes. Our analysis leads to the finding that the marked decreases in the subtropical low-cloud fraction and total cloud radiative effect are caused not by the step size used for the collectively subcycled turbulence, shallow convection, and stratiform cloud macrophysics and microphysics parameterizations but rather by the step sizes used outside those subcycles. Further analysis suggests that the coupling frequency between the subcycles and the rest of EAM significantly affects the subtropical marine stratocumulus decks, while deep convection has significant impacts on trade cumulus. The step size of the cloud macrophysics and microphysics subcycle itself appears to have a primary impact on cloud fraction in the upper troposphere and also in the midlatitude near-surface layers. Impacts of step sizes used by the dynamical core and the radiation parameterization appear to be relatively small. These results provide useful clues for future studies aiming at understanding and addressing the root causes of sensitivities to time step sizes and process coupling frequencies in EAM. While this study focuses on EAMv1 and the conclusions are likely model-specific, the presented experimentation strategy has general value for weather and climate model development, as the methodology can help researchers identify and understand sources of time integration error in sophisticated multi-component models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ORT: a workflow linking genome-scale metabolic models with reactive transport codes

Abstract Motivation Nutrient and contaminant behavior in the subsurface are governed by multiple coupled hydrobiogeochemical processes which occur across different temporal and spatial scales. Accurate description of macroscopic system behavior requires accounting for the effects of microscopic and especially microbial processes. Microbial processes mediate precipitation and dissolution and change aqueous geochemistry, all of which impacts macroscopic system behavior. As ‘omics data describing microbial processes is increasingly affordable and available, novel methods for using this data quickly and effectively for improved ecosystem models are needed. Results We propose a workflow (‘Omics to Reactive Transport—ORT) for utilizing metagenomic and environmental data to describe the effect of microbiological processes in macroscopic reactive transport models. This workflow utilizes and couples two open-source software packages: KBase (a software platform for systems biology) and PFLOTRAN (a reactive transport modeling code). We describe the architecture of ORT and demonstrate an implementation using metagenomic and geochemical data from a river system. Our demonstration uses microbiological drivers of nitrification and denitrification to predict nitrogen cycling patterns which agree with those provided with generalized stoichiometries. While our example uses data from a single measurement, our workflow can be applied to spatiotemporal metagenomic datasets to allow for iterative coupling between KBase and PFLOTRAN. Availability and implementation Interactive models available at https://pflotranmodeling.paf.subsurfaceinsights.com/pflotran-simple-model/. Microbiological data available at NCBI via BioProject ID PRJNA576070. ORT Python code available at https://github.com/subsurfaceinsights/ort-kbase-to-pflotran. KBase narrative available at https://narrative.kbase.us/narrative/71260 or static narrative (no login required) at https://kbase.us/n/71260/258. Supplementary information Supplementary data are available at Bioinformatics online.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Effective field theory for radiative corrections to charged-current processes. II. Axial-vector coupling

Here we discuss the hadronic structure-dependent radiative corrections to the axial-vector coupling that controls single-nucleon weak charged-current processes—commonly denoted by 𝑔 𝐴 . We match the Standard Model at the GeV scale onto chiral perturbation theory at next-to-leading order in the one-nucleon sector, in the presence of electromagnetic and weak interactions. As a result, we provide a representation for the corrections to 𝑔 𝐴 in terms of infrared finite convolutions of simple kernels with the single-nucleon matrix elements of time-ordered products of two and three quark bilinears (vector, axial-vector, and pseudoscalar). We discuss strategies to determine the required nonperturbative input from data, lattice-QCD (+QED), and possibly hadronic models. This work paves the way for a precise comparison of the values of the ratio 𝑔 𝐴 ⁡/𝑔 𝑉 extracted from experiment and from lattice QCD, which constrain physics beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Omics-to-Reactive-Transport (ORT): A workflow linking genome-scale metabolic models with reactive transport codes

Motivation: Nutrient and contaminant behavior in the subsurface are governed by multiple coupled hydrobiogeochemical processes which occur across different temporal and spatial scales. Accurate description of macroscopic system behavior requires accounting for the effects of microscopic and especially microbial processes. Microbial processes mediate precipitation and dissolution and change aqueous geochemistry, all of which impacts macroscopic system behavior. As `omics data describing microbial processes is increasingly affordable and available, novel methods for using this data quickly and effectively for improved ecosystem models are needed. Results: We propose a workflow (`Omics to Reactive Transport – ORT) for utilizing metagenomic and environmental data to describe the effect of microbiological processes in macroscopic reactive transport models. This workflow utilizes and couples two open-source software packages: KBase (a software platform for systems biology) and PFLOTRAN (a reactive transport modeling code). We describe the architecture of ORT and demonstrate an implementation using metagenomic and geochemical data from a river system. Our demonstration uses microbiological drivers of nitrification and denitrification to predict nitrogen cycling patterns which agree with those provided with generalized stoichiometries. While our example uses data from a single measurement, our workflow can be applied to spatiotemporal metagenomic datasets to allow for iterative coupling between KBASE and PFLOTRAN. Live, interactive models, which incorporate the results from this narrative into a PFLOTRAN simulation, are available (without login) at https://pflotranmodeling.paf.subsurfaceinsights.com/pflotran-simple-model/.

Rubinstein, Rebecca L↗
DOE OSTI2025

Search for a Neutral Gauge Boson with Nonuniversal Fermion Couplings in Vector Boson Fusion Processes in Proton-Proton Collisions at $\sqrt{𝑠}$ = 13 TeV

The first search for a heavy neutral spin-1 gauge boson (𝑍′) with nonuniversal fermion couplings produced via vector boson fusion processes and decaying to tau leptons or 𝑊 bosons is presented. The analysis is performed using LHC data at $\sqrt{𝑠}$ = 13 TeV, collected from 2016 to 2018 with the CMS experiment and corresponding to an integrated luminosity of 138 fb −1 . The data are consistent with the standard model predictions. Upper limits are set on the product of the cross section for production of the 𝑍′ boson and its branching fraction to 𝜏⁢𝜏 or 𝑊⁢𝑊. The presence of a 𝑍′ boson decaying to 𝜏 + ⁢𝜏 − (𝑊 + ⁢𝑊 − ) is excluded for masses up to 2.45(1.60) TeV, depending on the 𝑍′ boson coupling to standard model weak bosons, and assuming a 𝑍′→𝜏 + ⁢𝜏 − (𝑊 + ⁢𝑊 − ) branching fraction of 50%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Cryogenic energy storage: Standalone design, rigorous optimization and techno-economic analysis

Energy storage allows flexible use and management of excess electricity and intermittently available renewable energy. Cryogenic energy storage (CES) is a promising storage alternative with a high technology readiness level and maturity, but the round-trip efficiency is often moderate and the Levelized Cost of Storage (LCOS) remains high. The complex flowsheets with intricate thermodynamics at cryogenic temperatures as well as the presence of multiple loops and refrigeration cycles pose considerable challenges for rigorous model-based design and optimization of CES systems. We present an optimization strategy that couples rigorous process simulation and Bayesian optimization with flowsheet decomposition and identification of hidden coupling constraints to optimally design standalone CES systems. Further refinement is done via a local search using the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Here our results indicate that it is possible to achieve more than 52% round-trip efficiency and an LCOS of $153/MWh for a standalone 100 MW/400 MWh CES system limited to short-term storage with daily charging–discharging. However, a detailed techno-economic assessment reveals that the LCOS considering total capital investment may exceed $267/MWh when all direct and indirect costs of installation and operation are considered.

25 ENERGY STORAGE↗
DOE OSTI2022

A Multicomponent Reactive Transport Model for Integrated Surface‐Subsurface Hydrology Problems

Abstract Despite the widespread use of integrated hydrology models in a variety of applications, consideration of multicomponent reactive transport is still not common. The implementation of these processes requires coupling transport at the surface‐subsurface interface and efficient solution of the non‐linear geochemical model that is consistent with the integrated hydrology solution. The Advanced Terrestrial Simulator provides a flexible multiphysics framework that facilitated this process. In this work, the integrated reactive transport process kernel (PK) was weakly coupled to the integrated hydrology PK. In turn, integrated transport and reactions were coupled using an operator splitting approach. This splitting enabled an explicit solution of the integrated transport problem, including a novel algorithm to calculate exchange fluxes across the surface‐subsurface interface and a point‐by‐point solution of the geochemical problem. Geochemical capabilities were added using well‐established external codes, but rather than using a custom interface to each, a generic interface was used that clearly specifies the variables and operations used by the chemistry PK. The implementation is demonstrated with two example simulations: transport of a tracer in a soil column as it saturates over time and water ponds on the surface and reactive transport in a hillslope driven by successive wet‐dry cycles that result in infiltration, runoff and exfiltration processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Technology for Electrically Enhanced Thermochemical Hydrogen (TEETH)

This is the Final Technical Report for the TEETH project. The TEETH concept couples high-temperature solar-thermochemical water splitting (TCWS) with electrochemical H 2 pumping through a proton conducting membrane (PCM) and capitalizes on the benefits of the individual technologies to synergistically providing new benefits. That is, TEETH is a coupled thermochemical/electrochemical process to produce H 2 from steam using solar energy. This approach is thermodynamically equivalent to other hybrid electrolytic processes but is unique in that the equilibrium of the reaction is driven forward by close coupling an electrically driven proton-conducting-membrane to the H 2 -producing reoxidation step. The process uniquely provides and benefits from the necessary H 2 /steam separation and, also unlike other hybrid processes, benefits thermodynamically from the use of readily generated high pressure steam. The concept also satisfies the objectives of previous concepts: 1) decreasing the reduction enthalpy (the reduction temperature), of the working metal-oxide (MO); 2) eliminating the need for a windowed receiver; and 3) widening the scope of material candidates, while also obviating the need for electrical connections to the working MO and avoiding the use of aqueous electrolytes and hydrated redox species (there is no liquid phase), without increasing mechanical complexity.

08 HYDROGEN↗
DOE OSTI2024

Priorities, opportunities, and challenges for integrating microorganisms into Earth system models for climate change prediction

ABSTRACT Climate change jeopardizes human health, global biodiversity, and sustainability of the biosphere. To make reliable predictions about climate change, scientists use Earth system models (ESMs) that integrate physical, chemical, and biological processes occurring on land, the oceans, and the atmosphere. Although critical for catalyzing coupled biogeochemical processes, microorganisms have traditionally been left out of ESMs. Here, we generate a “top 10” list of priorities, opportunities, and challenges for the explicit integration of microorganisms into ESMs. We discuss the need for coarse-graining microbial information into functionally relevant categories, as well as the capacity for microorganisms to rapidly evolve in response to climate-change drivers. Microbiologists are uniquely positioned to collect novel and valuable information necessary for next-generation ESMs, but this requires data harmonization and transdisciplinary collaboration to effectively guide adaptation strategies and mitigation policy.

Microbiology↗
DOE OSTI2022

Ice‐Nucleating Particles That Impact Clouds and Climate: Observational and Modeling Research Needs

Abstract Atmospheric ice‐nucleating particles (INPs) play a critical role in cloud freezing processes, with important implications for precipitation formation and cloud radiative properties, and thus for weather and climate. Additionally, INP emissions respond to changes in the Earth System and climate, for example, desertification, agricultural practices, and fires, and therefore may introduce climate feedbacks that are still poorly understood. As knowledge of the nature and origins of INPs has advanced, regional and global weather, climate, and Earth system models have increasingly begun to link cloud ice processes to model‐simulated aerosol abundance and types. While these recent advances are exciting, coupling cloud processes to simulated aerosol also makes cloud physics simulations increasingly susceptible to uncertainties in simulation of INPs, which are still poorly constrained by observations. Advancing the predictability of INP abundance with reasonable spatiotemporal resolution will require an increased focus on research that bridges the measurement and modeling communities. This review summarizes the current state of knowledge and identifies critical knowledge gaps from both observational and modeling perspectives. In particular, we emphasize needs in two key areas: (a) observational closure between aerosol and INP quantities and (b) skillful simulation of INPs within existing weather and climate models. We discuss the state of knowledge on various INP particle types and briefly discuss the challenges faced in understanding the cloud impacts of INPs with present‐day models. Finally, we identify priority research directions for both observations and models to improve understanding of INPs and their interactions with the Earth System.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Code associated with Publication “Analytic Solutions and Field-Scale Application for Verification of Coupled Thermo-Hydro-Mechanical Processes in Subsurface Fractured Media”

As part of a submitted paper, which is collection of previously published analytical solutions to coupled thermo-hydro-mechanical problems in subsurface flow and transport, we have prepared a collection of python scripts to compute and plot those analytic solutions. All code to be released implements existing methods; there are no novel algorithms nor any major innovations to existing software.

Hyman, Jeffrey↗
DOE OSTI2023

Scalable polylithic on-package integratable apparatus and method

Described is an apparatus which comprises: a first die including: a processing core; a crossbar switch coupled to the processing core; and a first edge interface coupled to the crossbar switch; and a second die including: a first edge interface positioned at a periphery of the second die and coupled to the first edge interface of the first die, wherein the first edge interface of the first die and the first edge interface of the second die are positioned across each other; a clock synchronization circuit coupled to the second edge interface; and a memory interface coupled to the clock synchronization circuit.

Khare, Surhud↗
DOE OSTI2025

Cloud-atmosphere impacts on the central Arctic surface energy budget (Final Report)

This project investigated how clouds and atmosphere-sea ice interactions shape the central Arctic surface energy budget using observations from the MOSAiC expedition and coordinated model experiments. Analyses focused on three themes. First, a new method applied to thermistor string data revealed that snow thermal conductivity is systematically higher than assumed in most models, strongly influencing conductive heat flux and sea ice growth, especially under clear skies. Second, a full annual cycle of surface energy budget observations, combined with detailed cloud microphysical retrievals, demonstrated how cloud regimes regulate radiative, turbulent, and conductive fluxes, driving seasonal contrasts in sea ice energy balance: in winter, radiative forcing elicits strong turbulent and conductive responses, while in summer excess energy is primarily partitioned into surface melt. Third, these observations were used to evaluate and improve regional and global forecast models. While some models captured key Arctic cloud-radiation states, most exhibited persistent deficiencies in representing liquid-containing clouds, snow-on-sea-ice processes, and flux responses to radiative forcing. Together, these results provide unprecedented benchmarks for understanding coupled Arctic processes, improve parameterizations of snow, sea ice, and cloud interactions, and highlight critical pathways by which atmospheric variability drives sea ice change in a rapidly evolving Arctic system. Lastly, the project was a resounding success, resulting in 38 peer-reviewed publications and dozens of presentations, while also supporting an early career scientist.

54 ENVIRONMENTAL SCIENCES↗