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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Development of a Printable Prill Formulation Technique and Demonstration of Monomodal Prill Size on Compaction Density and Compressive Strength

Polymer-bonded explosive molding powder, or “prills,” are relied on for the fabrication of pressed high explosives since the 1950's. The wet granulation technique, also known as “slurry coating,” that is used to formulate prills, is a complex process that results in polydisperse and variable yields. This makes it difficult to study the mesoscale effect that prills have on the microstructure of a pressed article. The following study introduces a novel approach to energetic granulation that leverages techniques used in the additive manufacturing of paste-like energetic materials. This extrusion granulation, or prill printing technique, makes it possible to tailor the sizes and shapes of prills, allowing for their morphological influences to be studied in a controlled manner. The following work details the fabrication and characterization of four monomodal size lots of prills using an inert formulation (95 wt.% melamine, 5 wt.% polymer binder). Prills from each size lot were die-pressed using a fixed recipe to investigate how prill size impacts compaction density and therefore compressive strength. It was found that larger prills influence the pressing density by creating larger defects within the microstructure of a pressed article, resulting in a decrease in compressive strength.

direct ink write↗
DOE OSTI2020

Large-eddy simulation study on cycle-to-cycle variation of knocking combustion in a spark-ignition engine

The cycle-to-cycle variation in the knock intensity is commonly encountered under abnormal combustion conditions. The severity of these abnormal combustion events can vary significantly, and the efficiency of engines at high loads is limited in practice by heavy knocking phenomena. Since, a thorough analysis of such recurrent but non-cyclic phenomena via experiments alone becomes highly cumbersome, in the present work, a multi-cycle large-eddy simulation study was performed to quantitatively predict cyclic variability in the combustion process and cyclic knock intensity variability in a direct injection spark-ignition engine. To account for the turbulence-chemistry interaction effects on flame propagation, the G-equation combustion model was used. Detailed chemistry was solved outside the flame front with a toluene primary reference fuel skeletal kinetic mechanism. For both the mild knock and heavy knock conditions, the numerical results were validated against experimental measurements. Based on the simulation results, a correlation analysis was performed considering combustion phasing, peak cylinder pressure and maximum amplitude of pressure oscillation. Furthermore, a detailed three-dimensional spatial analysis illustrated the evolution of auto-ignition kernel development and propagation of pressure waves during knocking combustion for three typical cycles with different knock intensities. In this process, it was found that an early occurrence of auto-ignition in the end gas was prone to high knock intensity. Although multiple auto-ignition kernels were observed in different cycles, the degree of coupling between chemical heat release and pressure waves varied, thereby leading to different maximum amplitude of pressure oscillation values.

42 ENGINEERING↗
DOE OSTI2023

Flash electropolishing of BCC Fe and Fe-based alloys

The preparation of transmission electron microscopy (TEM) samples is a critical step in the characterization of materials, and the focused ion beam (FIB) technique is a commonly used method. However, a significant limitation of this technique is the FIB-induced damages on the foil surfaces, which can obscure the real features of interest, particularly in radiation effects studies. To overcome this limitation, this study presents a detailed description of the flash electropolishing technique, which can be used to remove the FIB damage from samples. The flash electropolishing technique has been successfully applied to a range of materials, including Fe, Fe-based model alloys, commercial Fe-Cr alloys, and advanced Fe-Cr alloys, both in their as-received and ion-irradiated states. Furthermore, the parameters used for Fe-Cr model alloys can be adjusted for commercial and advanced alloys with minimal modifications. Further, the study also examined the effects of electropolishing variables, such as perchloric acid concentration, electropolishing temperature, Cr concentration, and voltage. Qualitatively, a general trend and scoping test strategy is explored in our experiments. Overall, the flash electropolishing technique offers a promising solution to the challenges posed by FIB-induced damages in the preparation of TEM samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analysis of spin frustration in an Fe III 7 cluster using a combination of computational, experimental, and magnetostructural correlation methods

The synthesis, structure, and magnetic properties are reported for [Fe 7 O 3 (O 2 C t Bu) 9 (mda) 3 (H 2 O) 3 ] ( 1 ), where mdaH 2 is N -methyldiethanolamine. 1 was prepared from the reaction of [Fe 3 O(O 2 C t Bu) 6 (H 2 O) 3 ](NO 3 ) with mdaH 2 in a 1:~3 ratio in MeCN. The core of 1 consists of a central octahedral Fe III ion held within a non-planar Fe 6 loop by three μ 3 -O 2- and three μ 2 -RO - arms from the three mda 2- chelates. Variable-temperature dc and ac magnetic susceptibility studies revealed dominant antiferromagnetic coupling, leading to a ground state spin of S = 5 / 2 . The ground state was confirmed by a fit of magnetization data collected in the 0.1–7.0 T and 1.8–10.0 K ranges. The four Fe 2 pairwise exchange parameters ( J 1 - J 4 ) were estimated by independent methods: theoretical calculations using either broken symmetry energy differences (-46.3, -16.2, -3.9, and - 28.1 cm -1 , respectively) or Green’s function approximation methods (-41.4, -14.8, -13.2, and - 24.7 cm -1 ), and a magnetostructural correlation (MSC) previously developed for high nuclearity Fe III /O complexes (-39.5, -13.8, -6.7, and - 23.5 cm -1 ). Additionally, the J 1 - J 4 obtained from the MSC and theoretical methods were used with the program PHI to both simulate χ M T vs T as well as to serve as reasonable input values to fit the experimental data (-41.0, -11.4, -5.0, and - 27.3 cm -1 ). Analysis of the J ij led to identification of the spin frustration effects operative and the resultant spin vector alignments at each Fe III ion, thus allowing for the rationalization of the experimental ground state.

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

Oxidation Temperature-Dependent Electrochemical Doping of WO 3 Deposited via Atomic Layer Deposition

Silicon-based photoelectrochemical devices show promise for the performance of light-driven CO 2 reduction but suffer from instability under photoelectrochemical conditions relevant to CO 2 reduction. Coating silicon electrodes with thin layers of metal oxides has shown promise to passivate unstable silicon surfaces, and many different metal oxides can be deposited on silicon using various techniques. In this study, we investigate the fundamental photoelectrochemical performance of WO 3 -coated silicon photoelectrodes, which were generated by oxidation of W-metal films deposited via atomic layer deposition on both degenerately doped (nSi + ) and low-doped (pSi) silicon. Two different oxidation temperatures were investigated (400 and 600 °C), and it was found that the monoclinic phase of WO 3 predominates at both temperatures but that more grain boundaries are present in the 600 °C film. From X-ray photoelectron spectroscopy, the stoichiometry of both films was found to be 1:3 W:O, and low electron energy loss experiments indicate band gaps of 3.0 and 3.1 eV for 400 and 600 °C films, respectively. Cyclic voltammetry experiments showed that the electron transfer kinetics increased after continued redox cycling, particularly for the material produced at 400 °C. X-ray photoelectron spectra suggest that the observed increase in electrode conductivity is due to the formation of oxygen vacancies in the film. Electrochemical impedance spectroscopy indicated that charge transport through the films was impacted by the grain boundaries that formed during oxidation of the film. Photoelectrochemical studies on pSi/WO 3 electrodes were highly variable, only producing a photocurrent and photovoltage with some samples. Our best sample, formed at 400 °C, produced a photovoltage of 180 mV, which is lower than what has previously been reported for WO 3 -coated silicon (500 mV). We hypothesize that the variability in photoelectrochemical experiments arose from a roughened WSiO x interface that is generated during film preparation. WO 3 shows promise as a metal oxide coating for silicon, but our results suggest that formation of a high-quality interface between Si and WO 3 is vital for best performance.

Charge transfer↗
DOE OSTI2023

Multivariate Drought Monitoring, Propagation, and Projection Using Bias-Corrected General Circulation Models

Understanding how droughts are characterized, propagated, and projected, particularly multivariate droughts, is necessary to explain the variability and changes in drought characteristics. This study aims to understand multimodel global drought monitoring, propagation, and projection by utilizing a multivariate standardized drought index (MSDI) during the historical (1959–2014) and future (2045–2100) periods under two socioeconomic pathways SSPs (370 and 585), derived from the bias-corrected Coupled Model Intercomparison Project Phase 6 (CMIP6). Based on the energy metrics, the multivariate bias correction method outperformed other techniques in correcting the biases in the CMIP6 drought representation. The drought indicators demonstrate distinct categories for meteorological, hydrological, and multivariate droughts. There were significant high cross correlations between Heatwave Total Length (HWTL) and MSDI in Africa and South America for all lagged times. Europe and North America generally saw the maximum MSDI drought duration (228 months) during the historical period. For future projections, Africa recorded the maximum drought duration (197 months), while Europe witnessed the minimum drought duration for SSP 370 (171 months), and North America (149 months) for SSP 585. Furthermore, during the historical period in tropical Africa, the propagation of meteorological to hydrological drought was slower during the wet months than during the dry months. Under the SSP 370 future projection, there was a shift in the long period of meteorological-hydrological propagation from the middle and late wet months to the beginning of the wet months in tropical Africa. Therefore, tracking and projecting drought characteristics is vital for understanding the risk of drought-related consequences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Likely accelerated weakening of Atlantic overturning circulation emerges in optimal salinity fingerprint

The long-term response of the Atlantic meridional overturning circulation (AMOC) to anthropogenic forcing has been difficult to detect from the short direct measurements available due to strong interdecadal variability. Here, we present observational and modeling evidence for a likely accelerated weakening of the AMOC since the 1980s under the combined forcing of anthropogenic greenhouse gases and aerosols. This likely accelerated AMOC weakening signal can be detected in the AMOC fingerprint of salinity pileup remotely in the South Atlantic, but not in the classic warming hole fingerprint locally in the North Atlantic, because the latter is contaminated by the “noise” of interdecadal variability. Our optimal salinity fingerprint retains much of the signal of the long-term AMOC trend response to anthropogenic forcing, while dynamically filtering out shorter climate variability. Given the ongoing anthropogenic forcing, our study indicates a potential further acceleration of AMOC weakening with associated climate impacts in the coming decades.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Do people spend travel time the way they think they would? a comparative study of generic and trip-specific travel time allocation using hybrid multiple discrete continuous (MDC) framework

Unlike driving alone, public transportation allows one to engage in extraneous activities while traveling – often referred to as travel-based multitasking. Research involving travel-based multitasking often relies on either generic (i.e. not related to an actual trip) or revealed (i.e. related to an executed trip) data. The data collected for this study provided a unique opportunity to compare the generic and trip-specific preferences while traveling on public transportation. To this end, the study develops two integrated choice and latent variable models with multiple discrete-continuous (MDC) kernels to simultaneously model the activity selection and the time allocation for generic and trip-specific data, respectively. According to the results the trip-specific data could identify more nuances in the travel-based multitasking behavior than the generic data. Finally, the heterogeneity identified by the developed models will be helpful for the transit operators in providing appropriate facilities (e.g. internet access, reading lights) along various transit corridors.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Modeling household-level party composition behavior for multiparty activities: a random parameter nested logit modeling approach

This study presents findings of a household-level party composition model for multiparty activities. It exploits data from a comprehensive Household Travel Survey conducted by Chicago Metropolitan Agency of Planning. The study estimates a random parameter nested logit model to capture households’ unobserved preference heterogeneity and non-proportional substitution patterns in terms of activity party composition for multiparty activities. A wide variety of household demographics, activity attributes and residential neighborhood characteristics are examined in this paper. The magnitude of the impacts of the determinants are tested in this study by analyzing the elasticity of the variables, which suggests that household demographics and attributes of the multiparty activities have significant effects on the household-level activity party composition. Residential neighborhood characteristics, although somewhat less impactful, still play a meaningful role. This model will be implemented within the POLARIS transportation systems simulator to improve the activity generation modeling workflow, and the prediction accuracy of various activity-travel components.

activity party composition↗
DOE OSTI2020

Characterizing the uppermost 100 m structure of the San Jacinto fault zone southeast of Anza, California, through joint analysis of geological, topographic, seismic and resistivity data

We present results from complementary geological, topographic, seismic and electrical resistivity surveys at the Sagebrush Flat (SGB) site along the Clark fault (CF) strand of the San Jacinto fault zone trifurcation area southeast of Anza, California. Joint interpretation of these data sets, each with unique spatiotemporal sensitivities, allow us to better characterize the shallow (<100 m) fault zone at this structurally complex site. Geological mapping at the surface shows the CF has three main subparallel strands within a <100 m zone with varying degrees of rock damage. These strands intersect units of banded gneiss and tonalite, and various sedimentary units. Near the surface, the weathered but more intact tonalite and gneiss to the southwest have relatively high VP. The low-lying flat sedimentary basins around the two southwestern-most CF strands and elevated damaged gneiss to the northeast have lowest VP <500 m s–1. The high relief of the northeast gneiss unit may in part be explained by its extensive damage and inferred increased relative rock uplift. Resistivity imaging shows the unconsolidated dry basin sediments (maximum >1300 Ohm.m) contrasted against the compacted fine-grained (potentially wet) materials within the CF core and the Bautista Formation (minimum <40 Ohm.m), which is slightly elevated above the flat basins. The inverse relationship between VP (increases) and resistivity (decreases) in the uppermost ~15 m can be characterized as log–log linear with slopes of –2.6 to –4. At depths >30 m, the velocity heterogeneity near the surface merges into larger-scale structures that are generally slower on the northeast side of the CF core compared to the southwest side (as much as ~40 per cent reduction in average VP). A previous study revealed a 20–37 per cent variability in peak ground velocities across the SGB site from local earthquakes. The upper end of that range is associated with the near-surface unconsolidated sedimentary basins and northeast damaged gneiss unit. Preliminary analysis of time-dependent topography mostly shows effects of changing vegetation and anthropogenic activity.

Geochemistry & Geophysics↗
DOE OSTI2021

Machine learning of Kondo physics using variational autoencoders and symbolic regression

In this work, we employ variational autoencoders to extract physical insight from a dataset of one-particle Anderson impurity model spectral functions. Autoencoders are trained to find a low-dimensional, latent space representation that faithfully characterizes each element of the training set, as measured by a reconstruction error. Variational autoencoders, a probabilistic generalization of standard autoencoders, further condition the learned latent space to promote highly interpretable features. In our study, we find that the learned latent variables strongly correlate with well known, but nontrivial, parameters that characterize emergent behaviors in the Anderson impurity model. In particular, one latent variable correlates with particle-hole asymmetry, while another is in near one-to-one correspondence with the Kondo temperature, a dynamically generated low-energy scale in the impurity model. Using symbolic regression, we model this variable as a function of the known bare physical input parameters and "rediscover" the nonperturbative formula for the Kondo temperature. The machine learning pipeline we develop suggests a general purpose approach, which opens opportunities to discover new domain knowledge in other physical systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Al 0.7 Ga 0.3 N MESFET With All-Refractory Metal Process for High Temperature Operation

In this work, ultrawide bandgap Al 0.7 Ga 0.3 N MESFETs with refractory Tungsten Schottky and Ohmic contacts are studied in 300–675 K environments. Variable-temperature dc electrical transport reveals large ON-state drain current densities for an AlGaN device: 209 mA/mm at 300 K and 156 mA/mm at 675 K in the ON-state (25% reduction). Drain and gate currents are only weakly temperature-dependent, suggesting potential for engineering temperature invariant operation. The ON-/ OFF-ratio is limited by OFF-state leakage through the gate, which is attributed to damage from sputter deposition. Future work using refractory metals with larger work functions that are deposited by electron beam deposition is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards maintaining canine training aid integrity: Effects of environmental factors and operational use on the triacetone triperoxide polymer odor capture‐and‐release system

Abstract There are many factors that may affect the longevity of or guide the use of canine training aids. Literature to date has mainly focused on identifying the headspace volatiles associated with training aids or odors and only minimal research exists into how different variables may alter those volatiles. The current study examines several factors affecting canine training aids: humidity, air flow, transportation, and operational deployment, using the triacetone triperoxide polymer odor capture‐and‐release canine training aid (TATP POCR) as the target. The TATP POCR is an absorption‐based canine training aid developed to be used to safely train canines to detect the odor of the explosive TATP in operational settings. Comparisons of the TATP POCR to neat TATP are made throughout the manuscript. First, humidity increased the background components of the POCR matrix, as well as the amount of TATP recovered was above the POCR. Humidity thus affected the amount of TATP detected but did not prevent detection. Second, air flow lessened the lifetime of the TATP POCR. Third, the practice of using primary and secondary containment successfully prevented contamination, cross‐contamination, and significant target loss, thereby maintaining kit integrity. Finally, the absorption of background odors from training environments was not observed. TATP headspace concentrations between a Deployed and Control POCR kit were not significantly different at time 0 (i.e., upon opening), which suggests that the operational use does not affect the function of the TATP POCR system. This information provides pivotal evidence for explosives detection canine handlers or trainers who utilize the TATP POCR.

Legal Medicine↗
DOE OSTI2025

Interactions Between Climate Mean and Variability Drive Future Agroecosystem Vulnerability

ABSTRACT Agriculture is crucial for global food supply and dominates the Earth's land surface. It is unknown, however, how slow but relentless changes in climate mean state, versus random extreme conditions arising from changing variability , will affect agroecosystems' carbon fluxes, energy fluxes, and crop production. We used an advanced weather generator to partition changes in mean climate state versus variability for both temperature and precipitation, producing forcing data to drive factorial‐design simulations of US Midwest agricultural regions in the Energy Exascale Earth System Model. We found that an increase in temperature mean lowers stored carbon, plant productivity, and crop yield, and tends to convert agroecosystems from a carbon sink to a source, as expected; it also can cause local to regional cooling in the earth system model through its effects on the Bowen Ratio. The combined effect of mean and variability changes on carbon fluxes and pools was nonlinear, that is, greater than each individual case. For instance, gross primary production reduces by 9%, 1%, and 13% due to change in mean temperature, change in temperature variability, and change in both temperature mean and variability, respectively. Overall, the scenario with change in both temperature and precipitation means leads to the largest reduction in carbon fluxes (−16% gross primary production), carbon pools (−35% vegetation carbon), and crop yields (−33% and −22% median reduction in yield for corn and soybean, respectively). By unambiguously parsing the effects of changing climate mean versus variability and quantifying their nonadditive impacts, this study lays a foundation for more robust understanding and prediction of agroecosystems' vulnerability to 21st‐century climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Benchmarking Simulated Precipitation in Earth System Models

Earth system models (ESMs) bridge observationally based and theoretical understanding of the Earth system. They are among the most often used tools to study a variety of questions related to variability and changes in Earth’s climate. For many applications, ESMs must realistically simulate observed large-scale precipitation patterns and seasonal cycles that have a multitude of societal and national security implications. Despite steady improvement in the simulation of precipitation, model errors in many aspects of precipitation characteristics limit the use of ESMs both in understanding Earth system variability and change and for decision-making.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Spatiotemporal evolution of melt ponds on Arctic sea ice

Melt ponds on sea ice play an important role in the Arctic climate system. Their presence alters the partitioning of solar radiation: decreasing reflection, increasing absorption and transmission to the ice and ocean, and enhancing melt. The spatiotemporal properties of melt ponds thus modify ice albedo feedbacks and the mass balance of Arctic sea ice. The Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition presented a valuable opportunity to investigate the seasonal evolution of melt ponds through a rich array of atmosphere-ice-ocean measurements across spatial and temporal scales. In this study, we characterize the seasonal behavior and variability in the snow, surface scattering layer, and melt ponds from spring melt to autumn freeze-up using in situ surveys and auxiliary observations. We compare the results to satellite retrievals and output from two models: the Community Earth System Model (CESM2) and the Marginal Ice Zone Modeling and Assimilation System (MIZMAS). During the melt season, the maximum pond coverage and depth were 21% and 22 ± 13 cm, respectively, with distribution and depth corresponding to surface roughness and ice thickness. Compared to observations, both models overestimate melt pond coverage in summer, with maximum values of approximately 41% (MIZMAS) and 51% (CESM2). This overestimation has important implications for accurately simulating albedo feedbacks. During the observed freeze-up, weather events, including rain on snow, caused high-frequency variability in snow depth, while pond coverage and depth remained relatively constant until continuous freezing ensued. Both models accurately simulate the abrupt cessation of melt ponds during freeze-up, but the dates of freeze-up differ. MIZMAS accurately simulates the observed date of freeze-up, while CESM2 simulates freeze-up one-to-two weeks earlier. This work demonstrates areas that warrant future observation-model synthesis for improving the representation of sea-ice processes and properties, which can aid accurate simulations of albedo feedbacks in a warming climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Soil architecture and subsurface stratigraphic heterogeneities across land-lake interfaces along Lake Erie.

Uploaded raw datasets from electrical resistivity tomography (ERT), ground penetrating radar (GPR), electromagnetic induction (EMI) and insitu sensors were acquired across land-lake interfaces along Lake Erie. These datasets were useful to delineate the soil architecture and subsurface stratigraphic heterogeneities. We combined multiple geophysical methods with lithostratigraphic logs from borehole cores and data from soil and borehole sensors to investigate spatial heterogeneities across land-lake interfaces. The apparent electrical conductivity (Eca) maps matched closely with the soil maps from public database and also detected additional soil units that were missing in the traditional soil maps. This implies that electromagnetic induction (EMI) could be relied upon for non invasive characterization of soils in sampling restricted sites where only non-invasive measurements are feasible. Results from electrical resistivity tomography (ERT) and Ground penetrating radar (GPR) are consistent with the surficial geology of the study area, and revealed that the vertical variabilities at the sites are mainly driven by stratigraphy.The ERT data (.stg) were acquired from three different sites portage river (PTR), crane creek (CRC) and old woman creek (OWC). The ".stg" files can be opened with ERT inversion software such as EarthImager, ResIpy or Res2DInv. The GPR data (.GPZ) were also acquired from the three sites, and the ".GPZ" data files can be opened with EKKO_project 5 software from Sensors & Software Inc., or with any other standard GPR software. The EM data (.csv) were acquired from the three sites while the soil sensor data (.csv) here were acquired only from crane creek site. The ".csv) files can be opened with MS Excel or any other spread sheet software.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Assessing Cloud and Precipitation Properties on Temporal and Spatial Scales Using LASSO Simulations over ENA

Low clouds and precipitation representation remain a major source of uncertainty in Earth System Models (ESMs), particularly due to challenges in representing their sub-grid variability and scale-dependent sampling. This study evaluates the performance of preliminary simulations from the Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) project over the Eastern North Atlantic (ENA), with a focus on liquid water path (LWP), ice water path (IWP), cloud fraction (CF), and surface precipitation simulated across closed-cell, open-cell, and transitional cloud regimes. Using LES (100 m horizontal grid spacing) driven by ERA5 and MERRA-2 reanalyses, we assess the representativeness of ground-based point observations by analyzing their correspondence to model-resolved spatial and temporal means. Results suggest that observational sampling of at least 6 hours is required to achieve consistency with domain-scale averages, in particular for observations that exhibit pronounced sub-grid heterogeneity, such as precipitation. ERA5-forced simulations exhibit improved spatial coherence and agreement with domain-averaged quantities when compared to MERRA-2 runs, with performance discrepancies largest for convective cloud conditions due to differences in forcing fidelity and temporal resolution. These findings highlight the importance of regime-aware model evaluation strategies and potentially demonstrate how LES can inform observation-model comparison practices and the development of cloud and precipitation parameterizations in ESMs.

Liang, Jiakun [University of Hawai'i at Manoa] (OR↗