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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Simultaneous measurements of volume, pressure, optical images, and crystal structure with a dynamic diamond anvil cell: A real-time event monitoring system

The dynamic diamond anvil cell (dDAC) technique has attracted great interest because it possibly provides a bridge between static and dynamic compression studies with fast, repeatable, and controllable compression rates. The dDAC can be a particularly useful tool to study the pathways and kinetics of phase transitions under dynamic pressurization if simultaneous measurements of physical quantities are possible as a function of time. We report the development of a real-time event monitoring (RTEM) system with dDAC, which can simultaneously record the volume, pressure, optical image, and structure of materials during dynamic compression runs. In particular, the volume measurement using both Fabry–Pérot interferogram and optical images facilitates the construction of an equation of state (EoS) using the dDAC in a home-laboratory. We also developed an in-line ruby pressure measurement (IRPM) system to be deployed at a synchrotron x-ray facility. This system provides simultaneous measurements of pressure and x-ray diffraction in low and narrow pressure ranges. The EoSs of ice VI obtained from the RTEM and the x-ray diffraction data with the IRPM are consistent with each other. The complementarity of both RTEM and IRPM systems will provide a great opportunity to scrutinize the detailed kinetic pathways of phase transitions using dDAC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nonadiabatic transition paths from quantum jump trajectories

We present a means of studying rare reactive pathways in open quantum systems using transition path theory and ensembles of quantum jump trajectories. This approach allows for the elucidation of reactive paths for dissipative, nonadiabatic dynamics when the system is embedded in a Markovian environment. Here, we detail the dominant pathways and rates of thermally activated processes and the relaxation pathways and photoyields following vertical excitation in a minimal model of a conical intersection. We find that the geometry of the conical intersection affects the electronic character of the transition state as defined through a generalization of a committor function for a thermal barrier crossing event. Similarly, the geometry changes the mechanism of relaxation following a vertical excitation. Relaxation in models resulting from small diabatic coupling proceeds through pathways dominated by pure dephasing, while those with large diabatic coupling proceed through pathways limited by dissipation. The perspective introduced here for the nonadiabatic dynamics of open quantum systems generalizes classical notions of reactive paths to fundamentally quantum mechanical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration (PCC)

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling will be used to determine each component’s sensitivities, costs, inputs, and outputs Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1993

Measurements of soot formation and hydroxyl concentration in near critical equivalence ratio premixed ethylene flame

The testing and development of existing global and detailed chemical kinetic models for soot formation requires measurements of soot and radical concentrations in flames. A clearer understanding of soot particle inception relies upon the evaluation and refinement of these models in comparison with such measurements. We present measurements of soot formation and hydroxyl (OH) concentration in sequences of flat premixed atmospheric-pressure C2H4/O2/N2 flames and 80-torr C2H4/O2 flames for a unique range of equivalence ratios bracketting the critical equivalence ratio (phi(sub c)) and extending to more heavily sooting conditions. Soot volume fraction and number density profiles are measured using a laser scattering-extinction apparatus capable of resolving a 0.1 percent absorption. Hydroxyl number density profiles are measured using laser-induced fluorescence (LIF) with broadband detection. Temperature profiles are obtained from Rayleigh scattering measurements. The relative volume fraction and number density profiles of the richer sooting flames exhibit the expected trends in soot formation. In near-phi(sub c) visibility sooting flames, particle scattering and extinction are not detected, but an LIF signal due to polycyclic aromatic hydrocarbons (PAH's) can be detected upon excitation with an argon-ion laser. A linear correlation between the argon-ion LIF and the soot volume fraction implies a common mechanistic source for the growth of PAH's and soot particles. The peak OH number density in both the atmospheric and 80-torr flames declines with increasing equivalence ratio, but the profile shape remains unchanged in the transition to sooting, implying that the primary reaction pathways for OH remain unchanged over this transition. Chemical kinetic modeling is demonstrated by comparing predictions using two current reaction mechanisms with the atmospheric flame data. The measured and predicted OH number density profiles show good agreement. The predicted benzene number density profiles correlate with the measured trends in soot formation, although anomalies in the benzene profiles for the richer and cooler sooting flames suggest a need for the inclusion of benzene oxidation reactions.

Inbody, Michael Andrew↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Cobalt–Nickel Exchange in Exfoliated Battery Layered Cathode Sheets with Application to Recycling

With the emerging dominance of electric vehicles (EV) in the transportation sector, recycling or upcycling spent battery materials will be required to reduce EV costs, lessen waste, and ease critical material supply chain issues for EV batteries. Here, motivated by work in the literature describing the exfoliation of layered oxides, first‐principles calculations are performed to show that Li x CoO 2 , if exfoliated into nanosheets, can readily undergo transition metal cation exchange in aqueous media. The substitution of Co 3+ or Co 4+ cations inside the sheet by Ni 2+ is associated with modest reaction barriers (Δ G* ≈ 0.3–0.7 eV) and is at most mildly endothermic (Δ G ≈ 0.2–0.3 eV). In contrast, previous battery degradation studies have shown that Co 3+ diffusion is strongly inhibited inside bulk layered oxides. This suggests that processing spent layered oxides as nanosheets can provide a potentially low‐energy‐cost pathway to altering the transition metal and/or dopant stoichiometry, which can be used toward developing new room‐temperature upcycling routes for cathodes from end‐of‐life batteries.

battery recycling↗
DOE OSTI2023

Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin–orbit configuration interaction

Real-time (RT) electronic structure methods provide a natural framework for describing light–matter interactions in arbitrary time-dependent electromagnetic fields (EMF). Optically induced excited state transitions are of particular interest, which require tuned EMF to drive population transfer to and from the specific state(s) of interest. Intersystem crossing, or spin-flip, may be driven through shaped EMF or laser pulses. These transitions can result in long-lived “spin-trapped” excited states, which are especially useful for materials requiring charge separation or protracted excited state lifetimes. Time-dependent configuration interaction (TDCI) is unique among RT methods in that it may be implemented in a basis of eigenstates, allowing for rapid propagation of the time-dependent Schrödinger equation. The recent spin–orbit TDCI (TD-SOCI) enables a real-time description of spin-flip dynamics in an arbitrary EMF and, therefore, provides an ideal framework for rational pulse design. The present study explores the mechanism of multiple spin-flip pathways for a model transition metal complex, FeCO, using shaped pulses designed to drive controlled intersystem crossing and charge transfer. These results show that extremely tunable excited state dynamics can be achieved by considering the dipole transition matrix elements between the states of interest.

Chemistry↗
DOE OSTI2023

Ab Initio Simulations of Tritium Diffusion in Al 2 O and Intermetallic Al 12 (TM) 2.34 Aluminide Coating Phases

Density functional theory simulations have been carried out to investigate the diffusion of interstitial tritium in Al 12 (TM) 2.34 and Al 2 O bulk phases. In Al 12 (TM) 2.34 the transition metal (TM) sites are occupied on average by 58.93 at.% Fe, 18.52 at.% Cr, and 22.54 at.% Ni. While the insertion of interstitial tritium in Al 2 O lead to a strong disordering of the structure, we only investigated interstitial tritium in Al 12 (TM) 2.34 and its iron end-member (i.e., Al 12 Fe 2.34 ). Nine diffusion pathways have been investigated along the a-, b-, and c -axis of Al 12 (TM) 2.34 . The direction of fastest diffusion for interstitial tritium is found to be along the b-axis, with a calculated diffusion coefficient of ≈10 -10 m 2 .s -1 at 600 K, which is at least one order of magnitude faster than those previously calculated for interstitial tritium in other Al-rich phases such as Fe2Alx, Fe4Al13, and FeNiAl5 for which D T =10 -11 m 2 .s -1 , ≈10 -12 m 2 .s -1 , and D T ≈10 -13 m 2 .s -1 respectively. The comparison of the energy landscape between Al 12 (TM) 2.34 and Al 12 Fe 2.34 for the fastest diffusion pathways in each axis direction, found that some pathways are not sensitive to transition metal mixing, while other are more affected, leading to higher energy barrier in Al 12 Fe 2.34 in part due to a more energetically favorable formation of Fe—T bond compared to Ni—T. However, we found that both materials have similar diffusion coefficients as the fastest diffusion pathways occurs along pathways that are not very sensitive to transition metal mixing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Glacial‐Interglacial and Millennial‐Scale Changes in Nitrous Oxide Emissions Pathways and Source Regions

During the transition from the Last Glacial Maximum (LGM) to the Holocene, the atmospheric N 2 O mole fraction increased by 80 nmol mol −1 . Using ice core measurements of N 2 O isotopomer ratios, we show that this increase was driven by increases in both nitrification and denitrification, with the relative partitioning between both production pathways depending on the assumed isotopic end-member source signatures. Similarly, we also attribute a 35 nmol mol −1 N 2 O mole fraction increase during the Heinrich Stadial 4/Dansgaard Oeschger 8 (HS4/DO8) millennial-scale event to increases in both N 2 O production pathways. In contrast, the 25 nmol mol −1 N 2 O mole fraction decrease during the Younger Dryas was driven almost exclusively by a decrease in nitrification. The deglacial and HS4/DO8 increases in N 2 O production occurred in both marine and terrestrial environments, with the terrestrial source responding faster to warming by about two centuries. Constraints on changes in nitrification and denitrification emissions are robust and consistent with previous studies showing the sensitivity of N 2 O emissions to abrupt Northern Hemisphere warming. This study demonstrates for the first time the importance of both denitrification and nitrification pathways in driving source changes. Absolute emissions are more uncertain due to uncertainty about source isotopomer signatures. For instance, the contribution of denitrification to emissions at the LGM shifts from (65 ± 10) % to (91 ± 6) % when factoring in isotope enrichment due to partial reduction of N 2 O to N 2 during denitrification. Reducing uncertainty in source signatures will increase the power of ice core N 2 O isotope records in deducing environmental change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Measuring Sustainability of Solar Modules for Energy Transition: Mass, Energy, and Circularity

Transition to a carbon-free energy system is crucial for global decarbonization and underpins Circular Economy (CE) goals. Photovoltaic (PV) technology is required for Energy Transition, but manufacturing and circular pathways can be material, energy, and carbon-intensive. Therefore, we need a prioritization of sustainability strategies for PV evolution and lifecycle management in the context of Energy Transition. This study employs a suite of quantitative metrics to compare different proposed sustainability strategies for PV modules on their ability to achieve Energy Transition. Proposals for sustainable PV range from high-yield, high-efficiency paradigms, to short-lived and fully recyclable, to long-lasting, indestructible modules. We leverage a global decarbonization deployment schedule through 2100 with the open-source PV in Circular Economy (PV ICE) tool to quantify the impacts of different evolving module design scenarios covering the range of proposed sustainability strategies. First, modules are compared on effective capacity and required replacements to meet and maintain decarbonization capacity targets through 2100. We demonstrate the effects of lifetime, degradation, and reliability on effective capacity. Next, we quantify and compare virgin material demands and lifecycle wastes, examining the impacts of lifetime and recycling rates. Finally, and critically for renewable energy technologies, we quantify the energy demands required to achieve the decarbonization capacity targets and calculate energy balance metrics (net energy, energy return on investment). These results are then summarized into a metric matrix, demonstrating tradeoffs and the importance of longevity. Our suite of mass and energy metrics provides stakeholders and decision-makers with quantitative data on circular economy choices for PV in the energy transition, enabling informed evaluation of tradeoffs of different PV module designs and CE pathways.

circular economy↗
DOE OSTI2026

Rewiring the unfolded protein response for plant growth recovery after stress

The unfolded protein response (UPR) is a highly coordinated signaling network that alleviates endoplasmic reticulum (ER) stress, a condition induced by diverse environmental challenges in plants. Over the past two decades, substantial progress has been made in elucidating the genetic and molecular mechanisms of ER stress sensing and signal transduction in plants, largely through studies in the model plant Arabidopsis thaliana . These advances have established the UPR as a central regulator of proteostasis and underscored its broader relevance to plant growth and development and crop productivity under stress conditions. Despite this progress, critical knowledge gaps remain, particularly concerning the downstream biological processes required for growth recovery once ER stress has subsided and how these processes are coordinated by UPR regulators. Recent systems-level and integrative studies have begun to reveal critical roles of UPR signaling in pathways governing growth re-establishment and homeostasis of nutrient allocation and energy metabolism. In this review, we highlight recent findings on the functional roles of the plant UPR in recovery from ER stress, with a focus on mechanisms mediated by UPR regulators and downstream biological pathways that enable the transition from stress mitigation to growth restoration. Although this research area is still emerging, accumulating evidence supports a model in which the UPR functions as a dynamic regulatory network that actively coordinates post-stress physiological recovery to support plant fitness.

ER stress↗
DOE OSTI2020

Temperature-dependent kinetic pathways featuring distinctive thermal-activation mechanisms in structural evolution of ice VII

Significance The kinetics of the structural evolution from crystalline ice (ice VII or ice VIII) toward thermodynamically stable ice I at ambient pressure have been characterized using time-resolved in situ X-ray diffraction. The time resolution captures events that were not observed previously and reveals a complex kinetic pathway with three distinctive transitions, i.e., amorphization, amorphous–amorphous, and crystallization of amorphous ice into ice I. The first two transitions exhibit different thermally activated mechanism above and below 110 K. Molecular-dynamics simulations show the transition involves a large change in density and substantial displacements of water at the nanoscale. This study presents a perspective on the metastability and complexity of the energy landscape in temperature/time-dependent structural evolution in amorphous ices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An unusual Co–S bond links B 12 chaperones in an interprotein complex

Chaperones in trafficking pathways ensure specificity of transition metal loading and protection against adventitious side reactions. In B 12 , an essential cofactor for humans, a cobalt ion is coordinated to a >1.3 kDa tetrapyrrolic scaffold, posing logistical challenges for its translocation. In this study, we report the 3.4 Å crystal structure of the human MMACHC and MMADHC B 12 chaperones, tethered via a rarely seen covalent cobalt–sulfur bond. B 12 is bound in the base-off state to MMACHC, with Cys-261 on MMADHC serving as the upper axial ligand; the lower-axial position is vacant. The propensity of thiolato-cobalamin derivatives bound to MMACHC to undergo spontaneous decomposition via general acid catalysis or reduction/oxidation chemistry is averted in the interprotein complex with MMADHC. An exposed face in the complex suggests an exit route for B 12 . No known clinical variants localize to the interprotein interface, consistent with the cobalt–sulfur bond being key to forming the high-affinity complex.

Science & Technology - Other Topics↗
DOE OSTI2020

Is there warming in the pipeline? A multi-model analysis of the Zero Emissions Commitment from CO 2

Abstract. The Zero Emissions Commitment (ZEC) is the change in global mean temperature expected to occur following the cessation of net CO 2 emissions and as such is a critical parameter for calculating the remaining carbon budget. The Zero Emissions Commitment Model Intercomparison Project (ZECMIP) was established to gain a better understanding of the potential magnitude and sign of ZEC, in addition to the processes that underlie this metric. A total of 18 Earth system models of both full and intermediate complexity participated in ZECMIP. All models conducted an experiment where atmospheric CO 2 concentration increases exponentially until 1000 PgC has been emitted. Thereafter emissions are set to zero and models are configured to allow free evolution of atmospheric CO 2 concentration. Many models conducted additional second-priority simulations with different cumulative emission totals and an alternative idealized emissions pathway with a gradual transition to zero emissions. The inter-model range of ZEC 50 years after emissions cease for the 1000 PgC experiment is -0.36 to 0.29°C, with a model ensemble mean of -0.07 °C, median of -0.05°C, and standard deviation of 0.19°C. Models exhibit a wide variety of behaviours after emissions cease, with some models continuing to warm for decades to millennia and others cooling substantially. Analysis shows that both the carbon uptake by the ocean and the terrestrial biosphere are important for counteracting the warming effect from the reduction in ocean heat uptake in the decades after emissions cease. This warming effect is difficult to constrain due to high uncertainty in the efficacy of ocean heat uptake. Overall, the most likely value of ZEC on multi-decadal timescales is close to zero, consistent with previous model experiments and simple theory.

MacDougall, Andrew H.↗
NASA NTRS2024

Synthesis Report of the IPCC Sixth Assessment Report (AR6)

This Synthesis Report (SYR) of the IPCC Sixth Assessment Report (AR6) summarises the state of knowledge of climate change, its widespread impacts and risks, and climate change mitigation and adaptation, based on the peer-reviewed scientific, technical and socio-economic literature since the publication of the IPCC’s Fifth Assessment Report (AR5) in 2014. he assessment is undertaken within the context of the evolving international landscape, in particular, developments in the UN Framework Convention on Climate Change (UNFCCC) process, including the outcomes of the Kyoto Protocol and the adoption of the Paris Agreement. It reflects the increasing diversity of those involved in climate action. This report integrates the main findings of the AR6 Working Group reports and the three AR6 Special Reports. It recognizes the interdependence of climate, ecosystems and biodiversity, and human societies; the value of diverse forms of knowledge; and the close linkages between climate change adaptation, mitigation, ecosystem health, human well-being and sustainable development. Building on multiple analytical frameworks, including those from the physical and social sciences, this report identifies opportunities for transformative action which are effective, feasible, just and equitable using concepts of systems transitions and resilient development pathways. Different regional classification schemes4 are used for physical, social and economic aspects, reflecting the underlying literature.

climate impacts↗
DOE OSTI2022

A new benchmark of soft X-ray transition energies of $$\mathrm {Ne}$$, $$\mathrm {CO}_2$$, and $$\mathrm {SF}_6$$: paving a pathway towards ppm accuracy

Abstract A key requirement for the correct interpretation of high-resolution X-ray spectra is that transition energies are known with high accuracy and precision. We investigate the K-shell features of $$\mathrm {Ne}$$ Ne , $$\mathrm {CO}_2$$ CO 2 , and $$\mathrm {SF}_6$$ SF 6 gases, by measuring their photo ion-yield spectra at the BESSY II synchrotron facility simultaneously with the 1s– n p fluorescence emission of He-like ions produced in the Polar-X EBIT. Accurate ab initio calculations of transitions in these ions provide the basis of the calibration. While the $$\mathrm {CO}_2$$ CO 2 result agrees well with previous measurements, the $$\mathrm {SF}_6$$ SF 6 spectrum appears shifted by $$\sim $$ ∼ 0.5 eV, about twice the uncertainty of the earlier results. Our result for $$\mathrm {Ne}$$ Ne shows a large departure from earlier results, but may suffer from larger systematic effects than our other measurements. The molecular spectra agree well with our results of time-dependent density functional theory. We find that the statistical uncertainty allows calibrations in the desired range of 1–10 meV, however, systematic contributions still limit the uncertainty to $${\sim }$$ ∼ 40–100 meV, mainly due to the temporal stability of the monochromator energy scale. Combining our absolute calibration technique with a relative energy calibration technique such as photoelectron energy spectroscopy will be necessary to realize its full potential of achieving uncertainties as low as 1–10 meV. Graphical abstract

74 ATOMIC AND MOLECULAR PHYSICS↗