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DOE OSTI2026

Observed Land Surface Influence on Atmospheric Heat and Moisture Profiles During Interstorms

Land-atmospheric (L-A) feedbacks have historically been studied using models whose structure and parameterizations influence outcomes and insights. The representation of L-A feedbacks based on observations alone remains an ongoing challenge for understanding boundary layer development and precipitation. To address this gap, we use ground-based passive remote sensing and in-situ observations to present an analysis of the atmosphere during 103 interstorm soil moisture drydown events spanning nine warm seasons (2016–2024) in the U.S. Southern Great Plains region. By separating events based on local L-A coupling signals and characterizing the profiles of atmospheric heat and moisture to surface energy flux behavior, we investigate the physical mechanisms linking land surface processes to boundary layer development. We find that during interstorm drydowns, the atmospheric column follows a consistent pattern: moisture increases within the boundary layer, peaks near its top, and declines rapidly above, while warming occurs through the depth. Drydowns that shift toward evaporation produce stronger and deeper thermodynamic responses than cases dominated by sensible heating, which are weaker and shallower. Additionally, moisture is accumulated faster within the boundary layer during shorter drydowns, with longer drydowns representing slower, moisture-limited growth. Drydowns with wetter initial soil moisture will sustain stronger moistening within and above the boundary layer, accelerating buoyancy growth and convective potential toward the next storm. These results provide observational evidence linking surface flux evolution to boundary layer thermodynamics and offer a process-level benchmark for evaluating coupled L-A representations in models and demonstrating the influence of soil moisture on short-term weather forecasting skill.

Zhang, M. S. [Massachusetts Inst. of Technology (M↗

DOE OSTI2022

Predicting third-body collision efficiencies for water and other polyatomic baths

Low-pressure-limit microcanonical (collisional activation) and thermal rate constants are predicted using a combination of automated ab initio potential energy surface construction, classical trajectories, transition state theory, and a detailed energy- and angular-momentum-resolved collision kernel. Several systems are considered, including CH 4 (+M) and HO 2 (+M), with an emphasis on systems where experimental information is available for comparison. The a priori approach involves no adjustable parameters, and we show that the predicted thermal rate constants are in excellent agreement with experiments, with average deviations of less than 25%. Notably, the a priori approach is shown to perform equally well for atomic, diatomic, and polyatomic baths, including M = H 2 O, CO 2 , and “fuel” baths like M = CH 4 and NH 3 . Additionally, the utility of microcanonical rate constants for interpreting trends and inferring mechanistic details in the thermal kinetics is demonstrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Surface reconstructions and electronic structure of metallic delafossite thin films

The growing interest in the growth and study of thin films of low-dimensional metallic delafossites, with the general formula ABO2, is driven by their potential to exhibit electronic and magnetic characteristics that are not accessible in bulk systems. The layered structure of these compounds introduces unique surface states as well as electronic and structural reconstructions, making the investigation of their surface behavior pivotal to understanding their intrinsic electronic structure. In this work, we study the surface phenomena of epitaxially grown PtCoO2, PdCoO2, and PdCrO2 films, utilizing a combination of molecular-beam epitaxy and angle-resolved photoemission spectroscopy. Through precise control of surface termination and treatment, we discover a pronounced 3×3 surface reconstruction in PtCoO2 films and PdCoO2 films, alongside a 2 × 2 surface reconstruction observed in PdCrO2 films. These reconstructions have not been reported in prior studies of delafossites. Furthermore, our computational investigations demonstrate the BO2 surface’s relative stability compared to the A-terminated surface and the significant reduction in surface energy facilitated by the reconstruction of the A-terminated surface. These experimental and theoretical insights illuminate the complex surface dynamics in metallic delafossites, paving the way for future explorations of their distinctive properties in low-dimensional studies.

Materials Science↗

DOE OSTI2020

A “Graft to” Electrospun Zwitterionic Bilayer Membrane for the Separation of Hydraulic Fracturing-Produced Water via Membrane Distillation

Simultaneous fouling and pore wetting of the membrane during membrane distillation (MD) is a major concern. In this work, an electrospun bilayer membrane for enhancing fouling and wetting resistance has been developed for treating hydraulic fracture-produced water (PW) by MD. These PWs can contain over 200,000 ppm total dissolved solids, organic compounds and surfactants. The membrane consists of an omniphobic surface that faces the permeate stream and a hydrophilic surface that faces the feed stream. The omniphobic surface was decorated by growing nanoparticles, followed by silanization to lower the surface energy. An epoxied zwitterionic polymer was grafted onto the membrane surface that faces the feed stream to form a tight antifouling hydration layer. The membrane was challenged with an aqueous NaCl solution containing sodium dodecyl sulfate (SDS), an ampholyte and crude oil. In the presence of SDS and crude oil, the membrane was stable and displayed salt rejection (>99.9%). Further, the decrease was much less than the base polyvinylidene difluoride (PVDF) electrospun membrane. The membranes were also challenged with actual PW. Our results highlight the importance of tuning the properties of the membrane surface that faces the feed and permeate streams in order to maximize membrane stability, flux and salt rejection.

omniphobic↗

NASA NTRS1973

Urban and regional land use analysis: CARETS and Census Cities experiment package

The author has identified the following significant results. The arrival of the so-called energy crisis makes the portion of this experiment dealing with land use climatology of more immediate significance than before, since in addition to helping to understand the processes of climatic change associated with urbanization, the knowledge obtained may be useful in assigning an energy balance impact factor to proposed changes in land use in and around cities. Thermal maps derived from S-192 data are to be used as a measure of the energy being radiated into space from the mosaic of different surfaces in and around the city. While presenting excellent spatial sampling potential for a metropolitan area tests site, the Skylab data permit a very poor temporal sampling opportunity, owing to the large number of factors beyond the investigator's control that determine when data will be taken over a given test site. The strategy is to augment the thermal maps derived from S-192 with a modeling technique which enables the simulation of a number of components of the surface energy balance, calculated at regular time intervals throughout the day or year. Preliminary tests on the performance of the model are still underway, using airborne MSS data from NASA aircraft flights. Results look extremely promising.

Alexander, R. H.↗

NASA NTRS1986

Preliminary assessment of soil moisture over vegetation

Modeling of surface energy fluxes was combined with in-situ measurement of surface parameters, specifically the surface sensible heat flux and the substrate soil moisture. A vegetation component was incorporated in the atmospheric/substrate model and subsequently showed that fluxes over vegetation can be very much different than those over bare soil for a given surface-air temperature difference. The temperature signatures measured by a satellite or airborne radiometer should be interpreted in conjunction with surface measurements of modeled parameters. Paradoxically, analyses of the large-scale distribution of soil moisture availability shows that there is a very high correlation between antecedent precipitation and inferred surface moisture availability, even when no specific vegetation parameterization is used in the boundary layer model. Preparatory work was begun in streamlining the present boundary layer model, developing better algorithms for relating surface temperatures to substrate moisture, preparing for participation in the French HAPEX experiment, and analyzing aircraft microwave and radiometric surface temperature data for the 1983 French Beauce experiments.

Carlson, T. N.↗

NASA NTRS2001

Enhanced Climatic Warming in the Tibetan Plateau Due to Double CO2: A Model Study

The NCAR (National Center for Atmospheric Research) regional climate model (RegCM2) with time-dependent lateral meteorological fields provided by a 130-year transient increasing CO2 simulation of the NCAR Climate System Model (CSM) has been used to investigate the mechanism of enhanced ground temperature warming over the TP (Tibetan Plateau). From our model results, a remarkable tendency of warming increasing with elevation is found for the winter season, and elevation dependency of warming is not clearly recognized in the summer season. This simulated feature of elevation dependency of ground temperature is consistent with observations. Based on an analysis of surface energy budget, the short wave solar radiation absorbed at the surface plus downward long wave flux reaching the surface shows a strong elevation dependency, and is mostly responsible for enhanced surface warming over the TP. At lower elevations, the precipitation forced by topography is enhanced due to an increase in water vapor supply resulted from a warming in the atmosphere induced by doubling CO2. This precipitation enhancement must be associated with an increase in clouds, which results in a decline in solar flux reaching surface. At higher elevations, large snow depletion is detected in the 2xCO2run. It leads to a decrease in albedo, therefore more solar flux is absorbed at the surface. On the other hand, much more uniform increase in downward long wave flux reaching the surface is found. The combination of these effects (i.e. decrease in solar flux at lower elevations, increase in solar flux at higher elevation and more uniform increase in downward long wave flux) results in elevation dependency of enhanced ground temperature warming over the TP.

Chen, Baode↗

NASA NTRS2012

Diagnosing the Nature of Land-Atmosphere Coupling: A Case Study of Dry/Wet Extremes in the U. S. Southern Great Plains

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of land surface and planetary boundary layer (PBL) temperature and moisture states and fluxes. In turn, these interactions regulate the strength of the connection between surface moisture and precipitation in a coupled system. To address model deficiencies, recent studies have focused on development of diagnostics to quantify the strength and accuracy of the land- PBL coupling at the process-level. In this paper, a diagnosis of the nature and impacts of local land-atmosphere coupling (LoCo) during dry and wet extreme conditions is presented using a combination of models and observations during the summers of 2006 and 2007 in the U.S. Southern Great Plains. A range of diagnostics exploring the links and feedbacks between soil moisture and precipitation are applied to the dry/wet regimes exhibited in this region, and in the process a thorough evaluation of nine different land-PBL scheme couplings is conducted under the umbrella of a high-resolution regional modeling testbed. Results show that the sign and magnitude of errors in land surface energy balance components are sensitive to the choice of land surface model, regime type, and running mode. In addition, LoCo diagnostics show that the sensitivity of L-A coupling is stronger towards the land during dry conditions, while the PBL scheme coupling becomes more important during the wet regime. Results also demonstrate how LoCo diagnostics can be applied to any modeling system (e.g. reanalysis products) in the context of their integrated impacts on the process-chain connecting the land surface to the PBL and in support of hydrological anomalies.

Santanello, Joseph A. Jr.↗

NASA NTRS2013

Effects of Nonequilibrium Chemistry and Darcy-Forchheimer Pyrolysis Flow for Charring Ablator

The fully implicit ablation and thermal response code simulates pyrolysis and ablation of thermal protection materials and systems. The governing equations, which include energy conservation, a three-component decomposition model, and a surface energy balance, are solved with a moving grid.This work describes new modeling capabilities that are added to a special version of code. These capabilities include a time-dependent pyrolysis gas flow momentum equation with Darcy-Forchheimer terms and pyrolysis gas species conservation equations with finite rate homogeneous chemical reactions. The total energy conservation equation is also enhanced for consistency with these new additions. Two groups of parametric studies of the phenolic impregnated carbon ablator are performed. In the first group, an Orion flight environment for a proposed lunar-return trajectory is considered. In the second group, various test conditions for arcjet models are examined. The central focus of these parametric studies is to understand the effect of pyrolysis gas momentum transfer on material in-depth thermal responses with finite-rate, equilibrium, or frozen homogeneous gas chemistry. Results indicate that the presence of chemical nonequilibrium pyrolysis gas flow does not significantly alter the in-depth thermal response performance predicted using the chemical equilibrium gas model.

Chen, Yih-Kanq↗

NASA NTRS2011

Effects of Non-Equilibrium Chemistry and Darcy-Forchheimer Flow of Pyrolysis Gas for a Charring Ablator

The Fully Implicit Ablation and Thermal Response code, FIAT, simulates pyrolysis and ablation of thermal protection materials and systems. The governing equations, which include energy conservation, a three-component decomposition model, and a surface energy balance, are solved with a moving grid. This work describes new modeling capabilities that are added to a special version of FIAT. These capabilities include a time-dependent pyrolysis gas flow momentum equation with Darcy-Forchheimer terms and pyrolysis gas species conservation equations with finite-rate homogeneous chemical reactions. The total energy conservation equation is also enhanced for consistency with these new additions. Parametric studies are performed using this enhanced version of FIAT. Two groups of analyses of Phenolic Impregnated Carbon Ablator (PICA) are presented. In the first group, an Orion flight environment for a proposed Lunar-return trajectory is considered. In the second group, various test conditions for arcjet models are examined. The central focus of these parametric studies is to understand the effect of pyrolysis gas momentum transfer on PICA material in-depth thermal responses with finite-rate, equilibrium, or frozen homogeneous gas chemistry. Results are presented, discussed, and compared with those predicted by the baseline PICA/FIAT ablation and thermal response model developed by the Orion Thermal Protection System Advanced Development Project.

Ablation↗

NASA NTRS2012

Diagnosing the Nature of Land-Atmosphere Coupling: A Case Study of Dry/Wet Extremes in the U.S. Southern Great Plains

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of land surface and planetary boundary layer (PBL) temperature and moisture states and fluxes. In turn, these interactions regulate the strength of the connection between surface moisture and precipitation in a coupled system. To address model deficiencies, recent studies have focused on development of diagnostics to quantify the strength and accuracy of the land-PBL coupling at the process level. In this paper, a diagnosis of the nature and impacts of local land-atmosphere coupling (LoCo) during dry and wet extreme conditions is presented using a combination of models and observations during the summers of 2006 and 2007 in the U.S. southern Great Plains. A range of diagnostics exploring the links and feedbacks between soil moisture and precipitation is applied to the dry/wet regimes exhibited in this region, and in the process, a thorough evaluation of nine different land-PBL scheme couplings is conducted under the umbrella of a high-resolution regional modeling test bed. Results show that the sign and magnitude of errors in land surface energy balance components are sensitive to the choice of land surface model, regime type, and running mode. In addition, LoCo diagnostics show that the sensitivity of L-A coupling is stronger toward the land during dry conditions, while the PBL scheme coupling becomes more important during the wet regime. Results also demonstrate how LoCo diagnostics can be applied to any modeling system (e.g., reanalysis products) in the context of their integrated impacts on the process chain connecting the land surface to the PBL and in support of hydrological anomalies.

southern plains↗

NASA NTRS2018

Soil Moisture Active Passive (SMAP) Project Assessment Report for Version 4 of the L4_SM Data Product

This report provides an assessment of Version 4 of the SMAP Level 4 Surface and Root Zone Soil Moisture (L4_SM) product, released on 14 June 2018. The assessment includes comparisons of L4_SM soil moisture and temperature estimates with in situ measurements from core validation sites and sparse networks. The assessment further includes a global evaluation of the internal diagnostics from the ensemble-based data assimilation system that is used to generate the L4_SM product, including observation-minus-forecast (O-F) brightness temperature residuals and soil moisture analysis increments.Together, the core validation site comparisons and the statistics of the assimilation diagnostics areconsidered primary validation methodologies for the L4_SM product. Comparisons against in situ measurements from regional-scale sparse networks are considered a secondary validation methodology because such in situ measurements are subject to upscaling errors from the point-scale to the grid-cell scale of the data product.The Version 4 L4_SM product benefits from an improved land surface modeling system and from retrospective surface meteorological forcing data that are as consistent as possible with the present-day datain terms of their climatology. Specifically, the model changes include revised parameters and parameterizations for (i) the surface energy balance, (ii) recharge from below of the model's surface excess reservoir, and (iii) the snow depletion curve. Updated ancillary inputs include improved datasets for landcover, topography, and vegetation height. The Version 4 algorithm further includes a revised approach to precipitation corrections that improves the precipitation climatology in Africa and the high-latitudes. Moreover, for system calibration the model is forced retrospectively with MERRA-2 reanalysis data, which are more consistent with the near-real time GEOS forward processing (FP) data used during the SMAP period than the retrospective GEOS data that were available for previous L4_SM versions. An analysis of the time-average surface and root zone soil moisture shows that the global pattern ofarid and humid regions is captured by the Version 4 L4_SM estimates. Owing to the changes in the landsurface modeling system, surface soil moisture is typically drier by several volumetric percent in Version 4 compared to Version 3, whereas root zone soil moisture is wetter in Version 4 in some regions and drierin others. Because of these climatological differences, the Version 3 and Version 4 products should not be combined into a single dataset for use in applications.Results from the core validation site comparisons indicate that Version 4 of the L4_SM data product meets the self-imposed L4_SM accuracy requirement, which is formulated in terms of the RMSE after removal of the long-term mean difference (ubRMSE). The overall ubRMSE of the 3-hourly L4_SM dataat the 9 km scale is 0.039 m3 m-3 for surface soil moisture and 0.029 m3 m-3 for root zone soil moisture,below the 0.04 m3 m-3 requirement. The L4_SM estimates are an improvement over estimates from a model-only Nature Run version 7.2 (NRv7.2), which demonstrates the beneficial impact of the SMAP brightness temperature data. Overall, L4_SM surface and root zone soil moisture estimates are more skillful than NRv7.2 estimates, with statistically significant improvements at the 5% level for surface soil moisture R and anomaly R values. Results from comparisons of the L4_SM product to i

Reichle, Rolf H.↗

NASA NTRS2022

Anisotropy Measurements from the Near-Threshold Photodissociation of the N2−NO Complex

We have used velocity map ion imaging to measure the angular anisotropy of the NO (A) products from the photodissociation of the N 2 −NO complex. Our experiment ranged from 108 to 758 cm −1 above the threshold energy to form NO (A)+N 2 (X) products, and these measurements reveal, for the first time, a strong angular anisotropy from photodissociation. At 108 cm −1 above the photodissociation threshold, we observed NO (A) photoproducts recoil preferentially perpendicular to the laser polarization axis with an average anisotropy parameter, β = −0.25; however, as the available energy was increased, the anisotropy increased, and at 758 cm −1 above the threshold energy, we found an average β = +0.28. The observed changes in the angular anisotropy of the NO (A) photoproduct are qualitatively similar to those observed for the photodissociation of the Ar−NO complex and likely result from changes in the region of the excited state potential energy surface accessed during the electronic excitation. At the lowest available energy, we also noted a large contribution from hot band excitation; however, this contribution decreased as the available energy increased. The outsized contribution at the lowest available energy may result from hot bands having better Franck−Condon overlap with the excited electronic state near threshold. Finally, we contrast the experimental center of mass translational energy distribution with a statistical energy distribution determined from phase space theory. The experimental and statistical distributions show pronounced disagreement, particularly at low kinetic energies, with the experimental one showing less dissociation resulting in high rotational levels of the fragments.

Energy↗

NASA NTRS1985

Estimation of soil hydraulic properties with microwave techniques

Useful quantitative information about soil properties may be obtained by calibrating energy and moisture balance models with remotely sensed data. A soil physics model solves heat and moisture flux equations in the soil profile and is driven by the surface energy balance. Model generated surface temperature and soil moisture and temperature profiles are then used in a microwave emission model to predict the soil brightness temperature. The model hydraulic parameters are varied until the predicted temperatures agree with the remotely sensed values. This method is used to estimate values for saturated hydraulic conductivity, saturated matrix potential, and a soil texture parameter. The conductivity agreed well with a value measured with an infiltration ring and the other parameters agreed with values in the literature.

Oneill, P. E.↗

DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Simulation of the Indian Summer Monsoon Using Comprehensive Atmosphere-land Interactions, in the Absence of Two-way Air-sea Interactions

Community Land Model version 2 (CLM2) as a comprehensive land surface model and a simple land surface model (SLM) were coupled to an atmospheric climate model to investigate the role of land surface processes in the development and the persistence of the South Asian summer monsoon. Two-way air-sea interactions were not considered in order to identify the reproducibility of the monsoon evolution by the comprehensive land model, which includes more realistic vertical soil moisture structures, vegetation and 2-way atmosphere-land interactions at hourly intervals. In the monsoon development phase (May and June). comprehensive land-surface treatment improves the representation of atmospheric circulations and the resulting convergence/divergence through the improvements in differential heating patterns and surface energy fluxes. Coupling with CLM2 also improves the timing and spatial distribution of rainfall maxima, reducing the seasonal rainfall overestimation by approx.60 % (1.8 mm/d for SLM, 0.7 mm/dI for CLM2). As for the interannual variation of the simulated rainfall, correlation coefficients of the Indian seasonal rainfall with observation increased from 0.21 (SLM) to 0.45 (CLM2). However, in the mature monsoon phase (July to September), coupling with the CLM2 does not exhibit a clear improvement. In contrast to the development phase, latent heat flux is underestimated and sensible heat flux and surface temperature over India are markedly overestimated. In addition, the moisture fluxes do not correlate well with lower-level atmospheric convergence, yielding correlation coefficients and root mean square errors worse than those produced by coupling with the SLM. A more realistic representation of the surface temperature and energy fluxes is needed to achieve an improved simulation for the mature monsoon period.

Monsoon Precipitation↗

NASA NTRSDate not supplied

TPSAS-NF1676L-27659-DND

The Arctic is warming fast, a trend expected to continue. Rapid Arctic warming has far-reaching implications affecting the global energy budget, sea level rise, the global carbon cycle, and potentially the atmospheric and oceanic circulation. Our understanding of the forcing mechanisms driving Arctic climate change has rapidly evolved in the last decade. For 40 years, the melting of sea ice and snow has been implicated as the primary driver of amplified Arctic warming, however our results indicate a shift, whereby changes in the atmospheric temperature, humidity, and clouds have surpassed the warming effects of snow and sea ice loss in the latest CMIP5 model simulations. We examine the impacts of climate feedbacks on the Arctic surface energy budget: namely surface albedo, clouds, shortwave clear-sky feedbacks, longwave clear-sky feedbacks, ocean heat content, and surface turbulent fluxes. Simulations from 16 CMIP5 models running RCP8.5, a high-emission scenario are used. We employ the methodology used in Lu and Cai (2009) on a single CMIP3 model allowing an analysis of changes between CMIP3 and CMIP5.

Robyn C Boeke↗

DOE OSTI2025

Shrub Expansion Simulations at Trail Valley Creek Tundra site using E3SM Land Model (ELM) Arctic-focused Version

The warming of the Arctic is causing substantial compositional, structural, and functional changes in tundra vegetation including shrub and densification in parts of the Arctic. Assessing the impact of these changes in vegetation composition on the Arctic’s carbon and energy budgets is important to constrain projected local and global surface-atmosphere exchanges. We conduct a sensitivity analysis of the projected surface energy fluxes, soil carbon pools, and carbon dioxide fluxes (net ecosystem exchange, gross primary production, and ecosystem respiration) between present day and 2100 to different shrub expansion rates and air temperature increases under future emission scenarios (intermediate – RCP4.5, and high – RCP8.5) using the Arctic-focused version of the Energy Exascale Earth System Model (E3SM) Land Model (ELM). We focus on Trail Valley Creek (TVC), a mineral upland tundra site located in the western Canadian Arctic, which is experiencing tall shrub densification and expansion. In this study, we run TVC under two different warming scenarios RCP4.5 and RCP 8.5 and simulate different shrubification rates projected until year 2100. In this repository, we include all the forcing, input, parameters, and output data corresponding to all the simulations performed. flmd.csv includes a detailed description of the datasets files.

54 ENVIRONMENTAL SCIENCES↗