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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Influence of Ferromagnetic Carbon Nanotubes on Magnetic Transitions in Liquid Crystals

Magnetic field-induced orientational transitions in suspensions of carbon nanotubes (CNTs) in nematic liquid crystals have been studied in the framework of a continuum theory. Ferromagnetic CNTs are considered that possess, in addition to a large anisotropy of diamagnetic susceptibility, an additional magnetic moment due to ferromagnetic particles either situated on the CNT surface or encapsulated inside. It is established that, depending on the energy of coupling between disperse CNTs and liquid-crystalline matrix, the external magnetic field induces various sequences of orientational transitions. A threshold value of the coupling energy is determined, above which a transition from the initial homogeneous planar phase to inhomogeneous state (angular phase) becomes possible. At coupling energies below the threshold, the increasing magnetic field induces the following sequence of orientational transitions: homogeneous planar phase–inhomogeneous (angular) phase–homogeneous homeotropic phase–inhomogeneous angular phase. It is established that, depending on the intensity of segregation phenomena, these transitions can be of the first or second order. Analytical expressions for the fields of second-order transitions between phases are found. On an example of the optical phase difference between the ordinary and extraordinary rays of light passing through the cell of CNT suspension, it is shown that the suspension can exhibit optical bistability during the first-order orientational transition.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Data-Driven Prediction and Optimization of Energy Use for Transit Fleets of Electric and ICE Vehicles

Due to the high upfront cost of electric vehicles, many public transit agencies can afford only mixed fleets of internal combustion and electric vehicles. Optimizing the operation of such mixed fleets is challenging because it requires accurate trip-level predictions of electricity and fuel use as well as efficient algorithms for assigning vehicles to transit routes. We present a novel framework for the data-driven prediction of trip-level energy use for mixed-vehicle transit fleets and for the optimization of vehicle assignments, which we evaluate using data collected from the bus fleet of CARTA, the public transit agency of Chattanooga, TN. We first introduce a data collection, storage, and processing framework for system-level and high-frequency vehicle-level transit data, including domain-specific data cleansing methods. We train and evaluate machine learning models for energy prediction, demonstrating that deep neural networks attain the highest accuracy. Based on these predictions, we formulate the problem of minimizing energy use through assigning vehicles to fixed-route transit trips. We propose an optimal integer program as well as efficient heuristic and meta-heuristic algorithms, demonstrating the scalability and performance of these algorithms numerically using the transit network of CARTA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Atomistic insight into the ferroelastic post-stishovite transition by high-pressure single-crystal X-ray diffraction

Abstract The post-stishovite transition is a classic pseudo-proper typed ferroelastic transition with a symmetry-breaking spontaneous strain. This transition has been studied using high-pressure spontaneous strains, optic modes, and elastic moduli (Cij) based on the Landau modeling, but its atomistic information and structural distortion remain poorly understood. Here we have conducted synchrotron single-crystal X-ray diffraction measurements on stishovite crystals up to 75.3 GPa in a diamond-anvil cell. Analysis of the data reveals atomic positions, bond lengths, bond angles, and variations of SiO6 octahedra across the transition at high pressure. Our results show that the O coordinates split at ~51.4 GPa, where the apical and equatorial Si-O bond lengths cross over, the SiO6 octahedral distortion vanishes, and the SiO6 octahedra start to rotate about the c axis. Moreover, distortion mode analysis shows that an in-plane stretching distortion (GM1+ mode) occurs in the stishovite structure at high pressure while a rotational distortion (GM2+ mode) becomes dominant in the post-stishovite structure. These results are used to correlate with elastic moduli and Landau parameters (symmetry-breaking strain e1–e2 and order parameter Q) to provide atomistic insight into the ferroelastic transition. When the bond lengths of two Si-O bonds are equal due to the contribution from the GM1+ stretching mode, C11 converges with C12, and the shear wave VS1[110] polarizing along [110] and propagating along [110] vanishes. Values of e1–e2 and Q are proportional to the SiO6 rotation angle from the occurrence of the GM1+ rotational mode in the post-stishovite structure. Our results on the pseudo-proper type transition are also compared with that for the proper type in albite and improper type in CaSiO3 perovskite. The symmetry-breaking strain, in all these types of transitions, arises as the primary effect from the structural angle (such as SiO6 rotation or lattice constant angle) and its relevant distortion mode in the low-symmetry ferroelastic phase.

Geochemistry & Geophysics↗
DOE OSTI2016

Best Practices for NPT Transit Matching

Transit matching is the process for relating or matching reports of shipments and receipts submitted to the International Atomic Energy Agency (IAEA). Transit matching is a component used by the IAEA in drawing safeguards conclusions and performing investigative analysis. Transit matching is part of IAEA safeguards activities and the State evaluation process, and it is included in the annual Safeguards Implementation Report (SIR). Annually, the IAEA currently receives reports of ~900,000 nuclear material transactions, of which ~500,000 are for domestic and foreign transfers. Of these the IAEA software can automatically match (i.e., machine match) about 95% of the domestic transfers and 25% of the foreign transfers. Given the increasing demands upon IAEA resources, it is highly desirable for the machine-matching process to match as many transfers as possible. Researchers at Oak Ridge National Laboratory (ORNL) have conducted an investigation funded by the National Nuclear Security Administration through the Next Generation Safeguards Initiative to identify opportunities to strengthen IAEA transit matching. Successful matching, and more specifically machine matching, is contingent on quality data from the reporting States. In February 2016, ORNL hosted representatives from three States, the IAEA, and Euratom to share results from past studies and to discuss the processes, policies, and procedures associated with State reporting for transit matching. Drawing on each entity's experience and knowledge, ORNL developed a best practices document to be shared with the international safeguards community to strengthen transit matching. This paper shares the recommendations that resulted from this strategic meeting and the next steps being taken to strengthen transit matching.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2018

Final Technical Report: Application of in situ Neutron Diffraction to Understand the Mechanism of Phase Transitions

In this research, phase transitions in the bulk electrodes for Li-ion batteries were investigated using neutron diffraction (ND) as well as neutron imaging techniques. The objectives of this research is to design of a novel in situ electrochemical cell to obtain Rietveld refinable neutron diffraction experiments using small volume electrodes of various laboratory/research-scale electrodes intended for Li-ion batteries. This cell is also to be used to investigate the complexity of phase transitions in Li(Mg) alloy electrodes, either by diffraction or by neutron imaging, which occur under electrochemical lithiation and delithiation, and to determine aspects of phase transition that enable/limit energy storage capacity. Additional objective is to investigate the phase transitions in electrodes made of etched micro-columns of silicon and investigate the effect of particle/column size on phase transitions and nonequilibrium structures. An in situ electrochemical cell was designed successfully and was used to study the phase transitions under in-situ neutron diffraction in both the electrodes (anode/cathode) simultaneously in graphite/LiCoO 2 and in graphite/LiMn 2 O 4 cells each with two cells. The diffraction patterns fully validated the working of the in situ cell. Additional experimental were performed using the Si micro-columnar electrodes. The results revealed new lithiation phenomena, as evidenced by mosaicity formation in silicon electrode. These experiments were performed in Vulcan diffractometer at SNS, Oak Ridge National Laboratory. In parallel, the spatial distribution of Li during lithiation and delithiation processes in Li-battery electrodes were investigated. For this purpose, neutron tomographic imaging technique has been used for 3D mapping of Li distribution in bulk Li(Mg) alloy electrodes. It was possible to observe the phase boundary of Li(Mg) alloy indicating phase transition from Li-rich BCC β-phase to Li-lean α-phase. These experiments have been performed at CG-1D Neutron Imaging Prototype Station at SNS.

25 ENERGY STORAGE↗
DOE OSTI2020

ESGF project plan for ramping down development activities and transition the project and data to a new team

This document summarizes the current software development activities carried by the ESGF team with planned delivery dates before the transition of the project to a new team. The work we started on the publishing, search and retrieval, and the backend for indexing and data management that can be deployed using Kubernetes are planned to be delivered within the next three months; however, this assumes that the current team members will continue to work on the project. The activities are listed in Table 1 by priority and in case we lose team members, development of lower priority tasks can be paused and passed to the new team with its current status. Team members can be re-assigned based on their availability and transition work needed. Table 2 below describe activities necessary to help project transition to the new team. Deadlines for these activities are before October 1 st of 2022 or the completion of a successful transition. Support during the transition period assumes that we will have 3 key ESGF members and the ESGF PI supported at the 50% level or less for the duration of the transition. The level of support is an estimate, and it depends on several factors that cannot be decided at this time. The total cost of the proposed work and support activities for fiscal year 2021 is $1,270K with $230K carry over to fiscal year 2022. The cost for the support work listed in Table 2 is the sum of the two rows “HW support” and “project support, maintenance, and transition efforts”, colored blue, in Table1 which adds up to $720K. This cost is included in the $1,270K cost in table 1.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Measurement of Thermal Conductivity in a Supercooled Hydrogel-Salt Complex Near Its Phase Transition

Solid-liquid phase transitions, i.e. solidification processes, have applications in data storage, development of novel thermoelectric materials, cooling of microelectronic substrates and air conditioning condensers. Standard analyses of solidification (Stefan problem) assume constant thermal properties of the solid and liquid sides. It is not known how these properties change across the spatial transition interface, though most studies report a discontinuity in the solid and liquid properties through the transition temperature [1]. When the phase transition releases enthalpy, recent research has shown if the phonon or electron transport time is of the same order of magnitude as the time scale of the atomic transformation, this increases the heat capacity of the solid material at temperatures near the phase transition temperature [2]. A fundamental understanding of the phase transition may help shed light on the molecular origins of supercooling and spontaneous nucleation, which will help with applications involving them. We report studies of supercooling and nucleation of sodium sulfate decahydrate, a salt hydrate which is of recent interest in thermal storage, and of a hydrogel-sodium sulfate complex which shows limited supercooling. We will also report the measurement of their thermal properties during the phase transition process. This will be done with a hot-wire setup which produces small temperature changes of the order of ~1 C.

crystallization, phase transformation, thermal con↗
DOE OSTI2017

Evidence for Abnormal H α Variability During Near-transit Observations of HD 189733 b

Changes in levels of stellar activity can mimic absorption signatures in transmission spectra from circumplanetary material. Thus, it is critical to understand the frequency and magnitude of these changes in order to attribute any particular signal to the circumplanetary environment. We present short-cadence, high-resolution out-of-transit H α spectra for the hot Jupiter host HD 189733 in order to establish the frequency and magnitude of intrinsic stellar variations in the H α line core. We find that changes in the line core strength similar to those observed immediately pre- and post-transit in two independent data sets are uncommon. This suggests that the observed near-transit signatures are either due to absorption of circumplanetary material or they occur preferentially in time, very near planetary transits. In either case, the evidence for abnormal H α variability is strengthened, though the short-cadence out-of-transit data do not argue for circumplanetary absorption versus stellar activity caused by a star–planet interaction. Further out-of-transit monitoring at higher signal-to-noise would be useful to more strictly constrain the frequency of the near-transit changes in the H α line core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Decade of H α Transits for HD 189733 b: Stellar Activity versus Absorption in the Extended Atmosphere

HD 189733 b is one of the most well studied exoplanets due to its large transit depth and host star brightness. The focus on this object has produced a number of high-cadence transit observations using high-resolution optical spectrographs. Here we present an analysis of seven full H α transits of HD 189733 b using HARPS on the 3.6 meter La Silla telescope and HIRES on Keck I, taken over the course of nine years from 2006 to 2015. H α transmission signals are analyzed as a function of the stellar activity level, as measured using the normalized core flux of the Ca ii H and K lines. We find strong variations in the strength of the H α transmission spectrum from epoch to epoch. However, there is no clear trend between the Ca ii core emission and the strength of the in-transit H α signal, although the transit showing the largest absorption value also occurs when the star is the most active. We present simulations of the in-transit contrast effect and find that the planet must consistently transit active latitudes with very strong facular and plage emission regions in order to reproduce the observed line strengths. We also investigate the measured velocity centroids with models of planetary rotation and show that the small line profile velocities could be due to large velocities in the upper atmosphere of the planet. Overall, we find it more likely that the measured H α signals arise in the extended planetary atmosphere, although a better understanding of active region emission for active stars such as HD 189733 is needed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Search for Additional Bodies in the GJ 1132 Planetary System from 21 Ground-based Transits and a 100-hr Spitzer Campaign

We present the results of a search for additional bodies in the GJ 1132 system through two methods: photometric transits and transit timing variations of GJ 1132b. We collected 21 transit observations of GJ 1132b with the MEarth-South array. We obtained 100 near-continuous hours of observations with the Spitzer Space Telescope, including two transits of GJ 1132b and spanning 60% of the orbital phase of the maximum (6.9-day) period at which bodies coplanar with GJ 1132b would transit. We exclude transits of additional Mars-sized bodies, such as a second planet or a moon, with a confidence of 99.7%. We find that the planet-to-star radius ratio inferred from the MEarth and Spitzer light curves are discrepant at the 3.7σ level, which we ascribe to the effects of starspots and faculae. When we combine the mass estimate of the star (obtained from its parallax and apparent K {sub s} band magnitude) with the stellar density inferred from our high-cadence Spitzer light curve (assuming zero eccentricity), we measure the stellar radius of GJ 1132 to be 0.2105{sub −0.0085}{sup +0.0102} R{sub ⊙}, and we refine the radius measurement of GJ 1132b to 1.130±0.056 R{sub ⊕}. Combined with HARPS RV measurements, we determine the density of GJ 1132b to be 6.2 ± 2.0 g cm{sup −3}. We refine the ephemeris of the system (improving the period determination by an order of magnitude) and find no evidence for transit timing variations, which would be expected if there was a second planet near an orbital resonance with GJ 1132b.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Phase-curve Pollution of Exoplanet Transit Depths

The next generation of space telescopes will enable transformative science to understand the nature and origin of exoplanets. In particular, transit spectroscopy will reveal the chemical composition of the exoplanet atmospheres with unprecedented detail thanks to precise measurements of the visible-to-infrared transit depths down to 10 parts per million. Such a level of instrumental precision raises the challenge to obtain even more precise astrophysical models so as not to significantly influence the interpretation of the observed data. We must therefore critically revisit some of the commonly accepted assumptions that were adequate for analyzing past and current observations. A common approximation in the analysis of exoplanetary primary transits is that the planet does not contribute to the recorded flux, so-called dark planet hypothesis. In this paper, we investigate the impact of the dark planet hypothesis on the parameters obtained from the analysis of transits with particular attention to the transit depth. We develop mathematical formulae and release new software to estimate the magnitude of the potential bias. These tools will be useful in the preparation of observing proposals, as well as within the scientific consortia of the James Webb Space Telescope (JWST) and the Atmospheric Remote-sensing Infrared Exoplanet Large-survey (ARIEL) missions. We probe the accuracy of the mathematical formulae through the analysis of synthetic observations with the JWST Mid-InfraRed Instrument. We find that self-blending from nightside emission attenuates the transit depth by >3σ for some of the known exoplanet systems, in agreement with previous work. An additional unreported effect caused by the nightside rotating into view can also impart a significant effect, but in the opposite direction (increasing the transit depth); this effect can largely be removed with conventional detrending practices, at the expense of a slight increase in noise, and mixing astrophysical variations and instrumental drifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Theory of Exoplanet Transits with Light Scattering

Exoplanet transit spectroscopy enables the characterization of distant worlds, and will yield key results for NASA's James Webb Space Telescope . However, transit spectra models are often simplified, omitting potentially important processes like refraction and multiple scattering. While the former process has seen recent development, the effects of light multiple scattering on exoplanet transit spectra have received little attention. Here, we develop a detailed theory of exoplanet transit spectroscopy that extends to the full refracting and multiple scattering case. We explore the importance of scattering for planet-wide cloud layers, where the relevant parameters are the slant scattering optical depth, the scattering asymmetry parameter, and the angular size of the host star. The latter determines the size of the “target” for a photon that is back-mapped from an observer. We provide results that straightforwardly indicate the potential importance of multiple scattering for transit spectra. When the orbital distance is smaller than 10–20 times the stellar radius, multiple scattering effects for aerosols with asymmetry parameters larger than 0.8–0.9 can become significant. We provide examples of the impacts of cloud/haze multiple scattering on transit spectra of a hot Jupiter-like exoplanet. For cases with a forward and conservatively scattering cloud/haze, differences due to multiple scattering effects can exceed 200 ppm, but shrink to zero at wavelength ranges corresponding to strong gas absorption or when the slant optical depth of the cloud exceeds several tens. We conclude with a discussion of types of aerosols for which multiple scattering in transit spectra may be important.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Ultraviolet C ii and Si iii transit spectroscopy and modeling of the evaporating atmosphere of GJ436B

Hydrogen gas evaporating from the atmosphere of the hot-Neptune GJ436b absorbs over 50% of the stellar Lyα emission during transit. Given the planet’s atmospheric composition and energy-limited escape rate, this hydrogen outflow is expected to entrain heavier atoms such as C and O. We searched for C and Si in the escaping atmosphere of GJ436b using far-ultraviolet Hubble Space Telescope COS G130M observations made during the planet’s extended H i transit. These observations show no transit absorption in the C ii 1334,1335 Å and Si iii 1206 Å lines integrated over [−100, 100] km s{sup −1}, imposing 95% (2σ) upper limits of 14% (C ii) and 60% (Si iii) depth on the transit of an opaque disk and 22% (C ii) and 49% (Si iii) depth on an extended highly asymmetric transit similar to that of H i Lyα. C{sup +} is likely present in the outflow according to a simulation we carried out using a spherically symmetric photochemical-hydrodynamical model. This simulation predicts an ∼2% transit over the integrated bandpass, consistent with the data. At line center, we predict the C ii transit depth to be as high as 19%. Our model predicts a neutral hydrogen escape rate of 1.6×10{sup 9} g s{sup −1} (3.1×10{sup 9} g s{sup −1} for all species) for an upper atmosphere composed of hydrogen and helium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Circuits and methods for determination and control of signal transition rates in electrochemical cells

A charge/discharge input is for respectively supplying charge to, or drawing charge from, an electrochemical cell. A transition modifying circuit is coupled between the charge/discharge input and a terminal of the electrochemical cell and includes at least one of an inductive constituent, a capacitive constituent and a resistive constituent selected to generate an adjusted transition rate on the terminal sufficient to reduce degradation of a charge capacity characteristic of the electrochemical cell. A method determines characteristics of the transition modifying circuit. A degradation characteristic of the electrochemical cell is analyzed relative to a transition rate of the charge/discharge input applied to the electrochemical cell. An adjusted transition rate is determined for a signal to be applied to the electrochemical cell that will reduce the degradation characteristic. At least one of an inductance, a capacitance, and a resistance is selected for the transition modifying circuit to achieve the adjusted transition rate.

25 ENERGY STORAGE↗
DOE OSTI2023

Study of Seamless Microgrid Transition Operation Using Grid-Forming Inverters: Preprint

This paper investigates operational techniques to achieve smooth microgrid (MG) transitions by dispatching the grid-forming (GFM) inverter. In traditional approaches, the GFM inverter must switch between grid-following (GFL) and GFM control mode during MG transition operation. Today's inverter technology allows GFM inverters to always operate in GFM control mode, so it is worthy to explore how to use them to achieve smooth MG transition operation. This paper proposes three operational techniques: a traditional scheme of switching between GFL and GFM control; a new scheme of consistent GFM control and shifting the droop intercept up before islanding operation; and a new scheme of consistent GFM control and shifting the droop intercept up before synchronization operation. A full hardware setup is established to compare the three techniques and showcase their implementations in real-world applications. As expected, the third technique outperforms the others and exhibits the best transition performance because the GFM inverter maintains the same operating points during the transition operation. Therefore, we conclude that ensuring smooth MG transition operation requires the GFM inverter(s) to maintain the same operating points (v, f, P, Q, and phase angle) during the transition operation in addition to minimizes the point of common coupling power flow.

grid-following control↗
DOE OSTI2016

Transition to a Thorium-based Fuel Cycle - Choices, Challenges, and Options

The Charter for the Evaluation and Screening (E and S) of Nuclear Fuel Cycle Options requested by the US Department of Energy calls for the identification of promising fuel cycle options to help guide the future directions of research and development in this area. The final report for this study, which was produced by various national laboratory and industry experts, collected the expansive set of fuel cycle options into 40 evaluation groups (EGs). In support of this study, detailed steady-state physics and mass flow data for each of these groups were compiled into a set of Fuel Cycle Data Packages (FCDPs). The data in the FCDPs were then used to quantify the nine criteria detailed in the study to identify the most promising EGs. In addition to supporting the E and S study, data from these FCDPs can be used to benchmark fuel cycle simulation tools for equilibrium calculations. Once benchmarked, their dynamic modeling capabilities can support the continuing effort to determine the most effective approaches for transitioning to proposed advanced future fuel cycles. While steady-state conditions can be calculated directly in some cases, fuel cycle simulation tools allow for the transition scenarios to be simultaneously optimized on multiple parameters such as the fissile material availability, the amount of desirable material in storage, and the time required for transition. In addition to fuel cycle simulations where material availability is considered and is often a constraint to achieving transition, determining the technology needs to enable a transition to take place is also a key consideration (e.g., what technology is needed, when it is needed, and whether it is needed only during the transition and not for the equilibrium fuel cycle). This paper evaluates the material and technology issues and challenges associated with a transition from a uranium-based fuel cycle (such as that operating in the US today, represented by EG01) to a thorium-based fuel cycle, recognizing that thorium requires fissile material to start up. Based on the findings of the E and S report, the two most promising thorium fuel cycle options are considered in this report: (1) EG26, a thermal spectrum molten salt reactor (MSR), and (2) EG28, represented by a sodium fast reactor (SFR, fast spectrum) and a resource-renewable boiling water reactor (RBWR, intermediate spectrum). (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Risk Considerations of Transitioning CO2-EOR Field to CO2 storage Field: Case Study

In the United States (U.S.), carbon dioxide (CO2) injection wells at EOR sites are currently regulated as Class II wells under the U.S. Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) program while dedicated geological CO2 storage (GCS) wells are considered Class VI wells. A CO2-EOR facility considering a transitioning from tertiary oil recovery to injecting CO2 for the primary purpose of long-term storage is required to obtain a Class VI permit where this transition poses an increased risk to underground sources of drinking water. This study considers how transitioning operations from CO2-EOR to storage can impact reservoir plume and pressure transient in the storage envelope, and how these changes could impact area of review and potential unwanted fluid migration. We developed a case study to assess subsurface response and leakage risks associated with a representative, hypothetical operation in a carbonate reservoir. This reservoir transitions from tertiary hydrocarbon recovery to dedicated GCS. Reservoir simulations were run for a set of credible CO2-EOR scenarios to estimate distributions of fluids phases and pressures throughout the model domain after CO2 flooding as well as forecasting the behavior of the reservoir after the transition to a dedicated storage phase. The evolutions from all simulated scenarios were used as the basis for leakage risk quantification using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM) with a novel reduced-order model to estimate time-dependent leakage of CO2, brine, and hydrocarbon fluids through potentially leaky wells. Results include a description of reservoir response, an estimate of the areal extent that could potentially be impacted by leakage to underground sources of drinking water, and estimates of the magnitude of potential leakage. Considerations for dedicated storage injection well selection, injectivity, and injection scheme performance and potential leakage risk are presented, with implications for risk assessment of well transition discussed. This study presents a risk-based workflow for the Class II to Class VI well transition. Integrating credible numerical simulation of viable CO2-EOR to dedicated CO2 storage with quantitative risk assessment tools, such as the NRAP-Open-IAM, will provide a valuable means to devise operational scenarios and inform decision-making related to storage benefit, leakage risk, and liability. Presented at the SPE/AAPG/SEG Carbon Capture Utilization and Storage Conference in Houston, TX, March 11-13, 2024.

Liu, Guoxiang↗
DOE OSTI2024

Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

There is significant technological interest in developing ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of both electrons and associated phonons, which is possible with short-pulse photoexcitation. However, in many Mott insulators, the electronic transition is accompanied by the nucleation and growth of percolating domains of the changed lattice structure, leading to empirical timescales dominated by slowly coarsening dynamics. Here, in this study, we use time-resolved X-ray diffraction and reflectivity measurements to show that the photoinduced insulator-to-metal transition in an epitaxially strained Mott insulating thin film occurs without observable domain formation and coarsening effects, allowing the study of the intrinsic electronic and lattice dynamics. Above a fluence threshold, the initial electronic excitation drives a fast lattice rearrangement, which is followed by a slower electronic evolution into a metastable nonequilibrium state. Microscopic model calculations based on time-dependent dynamical mean-field theory and semiclassical lattice dynamics explain the threshold behaviour and elucidate the delayed onset of the electronic phase transition. This work highlights the importance of combined electronic and structural studies in unravelling the physics of dynamic transitions and the timescales of photoinduced processes. During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

36 MATERIALS SCIENCE↗