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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enhancement and maximum in the isobaric specific-heat capacity measurements of deeply supercooled water using ultrafast calorimetry

Knowledge of the temperature dependence of the isobaric specific heat (C p ) upon deep supercooling can give insights regarding the anomalous properties of water. If a maximum in C p exists at a specific temperature, as in the isothermal compressibility, it would further validate the liquid–liquid critical point model that can explain the anomalous increase in thermodynamic response functions. The challenge is that the relevant temperature range falls in the region where ice crystallization becomes rapid, which has previously excluded experiments. Here, we have utilized a methodology of ultrafast calorimetry by determining the temperature jump from femtosecond X-ray pulses after heating with an infrared laser pulse and with a sufficiently long time delay between the pulses to allow measurements at constant pressure. Evaporative cooling of ~15-µm diameter droplets in vacuum enabled us to reach a temperature down to ~228 K with a small fraction of the droplets remaining unfrozen. We observed a sharp increase in C p , from 88 J/mol/K at 244 K to about 218 J/mol/K at 229 K where a maximum is seen. The C p maximum is at a similar temperature as the maxima of the isothermal compressibility and correlation length. From the C p measurement, we estimated the excess entropy and self-diffusion coefficient of water and these properties decrease rapidly below 235 K.

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

Leveraging Structures in Fault Diagnosis for Lithium-Ion Battery Packs

Lithium-ion battery systems consist of a varying number of single cells, designed to meet specific application requirements for output voltage and capacity. Effective fault diagnosis in these battery systems is an essential prerequisite for ensuring their safe and reliable operation. To address this need, we introduce a novel model-based fault diagnosis approach that distinguishes itself by leveraging informative structures inherent in battery systems such as architecture, uniformity among the constituent cells, and sparsity of fault occurrences to enhance its fault diagnosis capabilities. The proposed approach formulates a moving horizon estimation (MHE) problem, incorporating such structural information to estimate different fault signals—specifically, internal short circuits, external short circuits, and voltage and current sensors faults. We conduct various simulations to evaluate the performance of the proposed approach under different fault types and magnitudes. The obtained results validate the proposed approach and promise effective fault diagnosis for battery systems.

Farakhor, Amir↗
DOE OSTI2015

Economic Rebalancing and Electricity Demand in China

Understanding the relationship between economic growth and electricity use is essential for power systems planning. This need is particularly acute now in China, as the Chinese economy is going through a transition to a more consumption and service oriented economy. This study uses 20 years of provincial data on gross domestic product (GDP) and electricity consumption to examine the relationship between these two factors. We observe a plateauing effect of electricity consumption in the richest provinces, as the electricity demand saturates and the economy develops and moves to a more service-based economy. There is a wide range of forecasts for electricity use in 2030, ranging from 5,308 to 8,292 kWh per capita, using different estimating functions, as well as in existing studies. It is therefore critical to examine more carefully the relationship between electricity use and economic development, as China transitions to a new growth phase that is likely to be less energy and resource intensive. The results of this study suggest that policymakers and power system planners in China should seriously re-evaluate power demand projections and the need for new generation capacity to avoid over-investment that could lead to stranded generation assets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1987

Experimental study of damping of graphite epoxy composite material of the Space Telescope truss system

The truss system of the Hubble Space Telescope is made of graphite epoxy tubes and beams that have very low material damping. This paper describes a systematic experimental evaluation of the damping capacity of the graphite epoxy material used in the telescope truss system. The damping capacity of the composite material was measured both under normal and elevated temperatures in atmospheric conditions and in vacuum. Both free decay and steady state methods were used to measure the damping ratio of different specimens under different boundary conditions. A method that involves an iterative least-squares curve-fitting technique for the measured frequency response data has been developed to improve the accuracy of the damping ratio estimation. A unique experimental setup was developed to measure the damping of the material in a vacuum chamber. It was found that outgassing (moisture desorption) has little effect on the damping of the specimen. On the other hand, it was observed that temperature has a significant effect on both the damping and resonance frequencies of the specimen.

Rao, M. D.↗
NASA NTRS1993

A thermodynamic approach to obtain materials properties for engineering applications

With the ever increases in the capabilities of computers for numerical computations, we are on the verge of using these tools to model manufacturing processes for improving the efficiency of these processes as well as the quality of the products. One such process is casting for the production of metals. However, in order to model metal casting processes in a meaningful way it is essential to have the basic properties of these materials in their molten state, solid state as well as in the mixed state of solid and liquid. Some of the properties needed may be considered as intrinsic such as the density, heat capacity or enthalpy of freezing of a pure metal, while others are not. For instance, the enthalpy of solidification of an alloy is not a defined thermodynamic quantity. Its value depends on the micro-segregation of the phases during the course of solidification. The objective of the present study is to present a thermodynamic approach to obtain some of the intrinsic properties and combining thermodynamics with kinetic models to estimate such quantities as the enthalpy of solidification of an alloy.

Chang, Y. Austin↗
NASA NTRS2020

Resolution of Lava Tubes with Ground Penetrating Radar: The TubeX project

Remote sensing surveys of the Moon and Mars show evidence of lava tubes, which are potential safe havens for human crews and their equipment. Ground penetrating radar (GPR) can be used to map tubes because the void/rock interface at tube ceilings and floors strongly reflects radar pulses. We have tested the capacity of GPR to sense lava tube geometry at Lava Beds National Monument (LBNM) in California, USA. GPR and detailed LiDAR data are presented for two tubes: Skull Cave, with a few meters of overburden, diameter ~10-20 m, and a rubbly floor; and Valentine Cave, with similarly thin overburden, diameter ~1-3 meters, and a flatter smoother floor. On both caves GPR clearly resolves the ceiling and permits good estimates of the cave width as validated with LiDAR data. Where GPR fails, the primary cause is inferred to be strong out-of-plane effects due to complex 3D geometries. Recovery of the floor position requires migrating the GPR data with a 2D velocity model, as signal velocity is faster in void space. We find that floor position is recoverable in caves whose voids are taller than the radar wavelength (~3 m in this study). Forward modeling assuming planetary parameters suggests GPR should be similarly successful on the Moon or Mars.

S. Esmaeili↗
DOE OSTI2014

Magnetism and magnetocaloric effect in multicomponent Laves-phase compounds: Study and comparative analysis

This paper presents a review and results of comparative study of the influence of Gd on some physical properties of (R{sub 0.9}R′{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions with R=Dy, Ho and R′=Er, Ho and x varied from 0.05 to 0.15. Powder X-ray diffraction analysis performed at room temperature revealed that all studied solid solutions solidify with the formation of a Laves-phase MgCu{sub 2}-type structure (space group Fd−3m). The magnetization behavior and the magnetic transition are analyzed in terms of the Landau theory. The studies of magnetic properties and heat capacity showed that a relatively small Gd addition significantly increases T{sub C} of the compounds. The maximum percentage increase in T{sub C}, namely, ∼43% was observed for (Ho{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2}. However, the highest temperature was noted for the (Dy{sub 0.9}Ho{sub 0.1}){sub 0.85}Gd{sub 0.15}Co{sub 2} solid solution; it is T{sub C}=183.4 K. Below the ordering temperature, all samples are ferrimagnetically ordered; at high temperatures, they are Curie–Weiss paramagnets. Moreover, a small Gd addition eliminates the field-induced magnetic transition near T{sub C} and, as consequence, transforms the nature of magnetic transition from the first- to second-order. The magnetocaloric effect has been estimated in terms of both isothermal magnetic entropy and adiabatic temperature changes. The highest adiabatic temperature change ΔT{sub ad}=3 K and highest isothermal entropy change ΔS{sub mag}=12.1 J/kg K were observed for (Ho{sub 0.9}Er{sub 0.1}){sub 0.95}Gd{sub 0.05}Co{sub 2} at ∼90 K in magnetic fields of 2 T and 3 T, respectively. A decrease in the entropy change has been observed with increasing Gd content in all studied samples. The smallest values of ΔS{sub mag} were observed for the (Dy{sub 0.9}Ho{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions. Under an external field change of from 0 to 3 T, the maximum entropy change for (Dy{sub 0.9}Ho{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} compounds decreases from 6.9 at x=0.05–4.3 J/kg K at x=0.15. The refrigerant capacity for all solid solutions (with 0.05≤x≤0.15) is reported. The effect of increasing Gd content in the solid solutions on their magnetic and magnetocaloric properties is discussed. - Graphical abstract: Temperature dependencies of ΔT{sub ad} induced by µ{sub 0}H=1 and 2 T in (a) (Ho{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} and (b) (Dy{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions. Display Omitted.

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

Physical Properties of Candidate X-ray Detector Material Rb 4 Ag 2 BiBr 9

Recently, metal halide perovskites have emerged as promising semiconductor candidates for sensitive X-ray photon detection due to their suitable band gap energies, excellent charge transport properties, and low material cost afforded by their low-temperature solution-processing preparation. Furthermore, we report an improved methodology for single crystal growth and thermal and electrical properties of a two-dimensional (2D) layered halide material Rb 4 Ag 2 BiBr 9 , which has been identified as a potential candidate for X-ray radiation detection applications. The measured heat capacity for Rb 4 Ag 2 BiBr 9 implies that there are no structural phase transitions upon cooling. Temperature dependence of thermal transport measurements further suggests remarkably low thermal conductivities of Rb 4 Ag 2 BiBr 9 that are comparable to the lowest reported in literature. The bulk crystal resistivity is determined to be 2.59 × 10 9 Ω·cm from the current–voltage (I–V) curve. Density of trap states is estimated to be ~10 10 cm –3 using the space-charge-limited-current measurements. The fabricated Rb 4 Ag 2 BiBr 9 -based X-ray detector shows good operational stability with no apparent current drift, which may be ascribed to the 2D crystal structure of Rb 4 Ag 2 BiBr 9 . Finally, by varying the X-ray tube current to change the corresponding dose rate, the Rb4Ag2BiBr9 X-ray detector sensitivity is determined to be 222.03 μC Gy –1 cm –2 (at an electric field of E = 24 V/mm).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shifts in hydroclimatology of US megaregions in response to climate change

Most of the population and economic growth in the United States occurs in megaregions as the clustered metropolitan areas, whereas climate change may amplify negative impacts on water and natural resources. This study assesses shifts in regional hydroclimatology of fourteen US megaregions in response to climate change over the 21st century. Hydroclimatic projections were simulated using the Variable Infiltration Capacity (VIC) model driven by three downscaled climate models from the Multivariate Adaptive Constructed Analogs (MACA) dataset to cover driest to wettest future conditions in the conterminous United States (CONUS). Shifts in the regional hydroclimatolgy and basin characteristics of US megaregions were represented as a combination of changes in the aridity and evaporative indices using the Budyko framework and Fu's equation. Changes in the climate types of US megaregions were estimated using the Fine Gaussian Support Vector Machine (SVM) method. The results indicate that Los Angeles, San Diego, and San Francisco are more likely to experience less arid conditions with some shifts from Continental to Temperate climate type while the hydroclimatology of Houston may become drier with some shifts from Temperate to Continental climate type. Additionally, water yield is likely to decrease in Seattle. Change in the hydroclimatology of Denver and Phoenix highly depends on the selected climate model. However, the basin characteristics of Phoenix have the highest sensitivity to climate change. Overall, the hydroclimatic conditions of Los Angeles, San Diego, Phoenix, Denver, and Houston have the highest sensitivity to climate change. Understanding of future shifts in hydroclimatology of megaregions can help decision-makers to attenuate negative consequences by implementing appropriate adaptation strategies, particularly in the water-scare megaregions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Sparsifying priors for Bayesian uncertainty quantification in model discovery

We propose a probabilistic model discovery method for identifying ordinary differential equations governing the dynamics of observed multivariate data. Our method is based on the sparse identification of nonlinear dynamics (SINDy) framework, where models are expressed as sparse linear combinations of pre-specified candidate functions. Promoting parsimony through sparsity leads to interpretable models that generalize to unknown data. Instead of targeting point estimates of the SINDy coefficients, we estimate these coefficients via sparse Bayesian inference. The resulting method, uncertainty quantification SINDy (UQ-SINDy), quantifies not only the uncertainty in the values of the SINDy coefficients due to observation errors and limited data, but also the probability of inclusion of each candidate function in the linear combination. UQ-SINDy promotes robustness against observation noise and limited data, interpretability (in terms of model selection and inclusion probabilities) and generalization capacity for out-of-sample forecast. Sparse inference for UQ-SINDy employs Markov chain Monte Carlo, and we explore two sparsifying priors: the spike and slab prior, and the regularized horseshoe prior. UQ-SINDy is shown to discover accurate models in the presence of noise and with orders-of-magnitude less data than current model discovery methods, thus providing a transformative method for real-world applications which have limited data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

High-performance sorbents for carbon dioxide capture from air

This project has focused on capture of CO 2 from ambient air (“air capture”). If this process is technically and economically feasible, it could potentially contribute to net reduction of CO 2 emissions in ways that are complementary to better developed techniques for CO 2 from concentrated point sources. We focused on cyclic adsorption processes for CO 2 capture from air in which the entire cycle is performed at moderate temperatures. The project involved both experimental studies of sorbent materials and process level modeling of cyclic air capture processes. In our experimental work, a series of amine-functionalized silica adsorbents were prepared and characterized to determine the impact of molecular architecture on CO 2 capture. Some key findings were: • Amine functionalized silicas can be prepared with high enough CO 2 capacities under ambient conditions to merit consideration for use in air capture processes. • Primary amines are better candidates for CO 2 capture than secondary or tertiary amines, both in terms of amine efficiency for CO 2 adsorption and enhanced water affinity. • Mechanistic understanding of degradation of these materials can enable control of molecular architecture to significantly improve material stability. Our process modeling work provided the first publically available cost and energy estimates for cyclic adsorption processes for air capture of CO 2 . Some key findings were: • Cycles based on diurnal ambient heating and cooling cannot yield useful purities or amounts of captured CO 2 . • Cycles based on steam desorption at 110 oC can yield CO 2 purities of ~88%. • The energy requirements for cycles using steam desorption are dominated by needs for thermal input, which results in lower costs than energy input in the form of electricity. Cyclic processes with operational costs of less than $\$$100 tCO 2 -net were described, and these results point to process and material improvements that could substantially reduce these costs. The most critical conclusions from our work are that (i) CO 2 capture from ambient air using moderate temperature cyclic adsorption processes is technically feasible and (ii) the operational costs of realistic versions of these processes are moderate enough to encourage future development of this technology. Because of the very modest net investment that has been made in R&D associated with this approach from all sources worldwide (relative to the massive public and private investment that has been made in technologies for CO 2 from concentrated point sources), our results strongly suggest that continued development of air capture is justified.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Production of Uranium from Seawater Using a Novel Polymer Adsorbent – Process Development and Cost Analysis (Final Scientific/Technical Report SBIR Phase II)

Research in developing techniques for extracting uranium from seawater is of considerable current interest. One reason which drives scientists to develop techniques of sequestering uranium from ocean is the prediction that the land-based uranium reserves would be depleted by the end of this century based on the current production rate. Uranium exists in seawater at a very low concentration (about 3 ppb) and as highly stable uranyl tris-carbonato complexes, primarily in the form Ca 2 [UO 2 (CO 3 ) 3 ]. Because of the enormous volume of seawater, the total amount of uranium in ocean is estimated to be a thousand times greater than the land-based uranium resources. As early as 1964, the idea of extracting uranium from seawater was discussed by Davies et al. in a Nature paper. In the past decades, many different materials were tested to evaluate their ability for sequestering uranium from seawater. Among them, amidoxime and carboxylate containing polymer fiber adsorbents appear most promising because of their high uranium adsorption capacity and stability in seawater. The carboxylate groups are necessary to make the polymer adsorbent hydrophilic whereas the amidoxime groups provide strong coordination sites for uranyl ions. Moreover, according to theoretical analysis, the adsorbability of uranium may involve synergistic effects of both amidoxime and carboxyl groups in the fiber adsorbent.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1980

Offshore Space Center (offshore launch site)

Any activity requiring the development of the HLLV can benefit by operations from an offshore space center (OSC) since operating near the equator provides a twenty percent increase in payload in an ecliptic plan orbit. Some OSC concepts considered include a moored floating (semisubmersible) design, a stationary design supported by fixed piles, and a combination of these two. The facility supports: a 15,000 foot long, 300 foot wide runway, designed to accommodate a two staged winged launch vehicle, with a one million pound payload capacity to low earth orbit; an industrial area for HLLV maintenance; an airport terminal, control and operation center, and observation tower; liquid hydrogen and liquid oxygen production and storage, and fuel storage platforms; a power generation station, docks with an unloading area; two separate launch sites; and living accommodations for 10,000 people. Potential sites include the Paramount Seamount in the Pacific Ocean off the north coast of South America. Cost estimates are considered.

Harvey, D. G.↗
DOE OSTI2017

The greenhouse gas intensity and potential biofuel production capacity of maize stover harvest in the US Midwest

Agricultural residues are important sources of feedstock for a cellulosic biofuels industry that is being developed to reduce greenhouse gas emissions and improve energy independence. While the US Midwest has been recognized as key to providing maize stover for meeting near-term cellulosic biofuel production goals, there is uncertainty that such feedstocks can produce biofuels that meet federal cellulosic standards. Here, we conducted extensive site-level calibration of the Environmental Policy Integrated Climate (EPIC) terrestrial ecosystems model and applied the model at high spatial resolution across the US Midwest to improve estimates of the maximum production potential and greenhouse gas emissions expected from continuous maize residue-derived biofuels. A comparison of methodologies for calculating the soil carbon impacts of residue harvesting demonstrates the large impact of study duration, depth of soil considered, and inclusion of litter carbon in soil carbon change calculations on the estimated greenhouse gas intensity of maize stover-derived biofuels. Using the most representative methodology for assessing long-term residue harvesting impacts, we estimate that only 5.3 billion liters per year (bly) of ethanol, or 8.7% of the near-term US cellulosic biofuel demand, could be met under common no-till farming practices. However, appreciably more feedstock becomes available at modestly higher emissions levels, with potential for 89.0 bly of ethanol production meeting US advanced biofuel standards. Adjustments to management practices, such as adding cover crops to no-till management, will be required to produce sufficient quantities of residue meeting the greenhouse gas emission reduction standard for cellulosic biofuels. Considering the rapid increase in residue availability with modest relaxations in GHG reduction level, it is expected that management practices with modest benefits to soil carbon would allow considerable expansion of potential cellulosic biofuel production.

09 BIOMASS FUELS↗
DOE OSTI2022

Analysis of Multi-Output Hybrid Energy Systems Interacting with the Grid: Application of Improved Price-Taker and Price-Maker Approaches to Nuclear-Hydrogen Systems

The growing recognition of the value of hydrogen as an energy intermediate in supporting future power systems with high shares of variable renewable energy has prompted many studies to quantify the economic potential of multi-output hybrid systems, which are one type of integrated energy systems (IES). Because of the complexity of modeling multiple sectors, these studies typically use simplified modeling approaches to capture the interactions between sectors. In this study, we explore the implications of alternative modeling approaches for nuclear-hydrogen IES focusing on a power system in the Midwest United States. We combine highly resolved capacity expansion and production cost modeling tools of the power system with a detailed hydrogen system optimization tool to determine the optimal electrolyzer and storage sizing and optimal operations of the nuclear-hydrogen hybrid resource across three future study years. We compare economic and operational outcomes across a spectrum of modeling approaches, including a non-hybridized base approach; a traditional price-taker approach that does not include the impact of hydrogen production on the electricity system; a power-system-focused price-maker approach that does not account for temporal hydrogen constraints; and two improved price-taker and price-maker approaches that each address the impact of revenue-optimal levels of electricity production on the resulting power system and temporal hydrogen constraints on the overall feasible solution. Results show how a traditional price-taker approach can overestimate the economic benefits of multi-output nuclear-hydrogen IES compared to our two improved approaches that estimate both hydrogen system constraints and power system interaction. We find that hydrogen output requirements and storage size limits are key drivers to overall operations and some economic outcomes. Under our assumed constant hydrogen output requirement, storage costs, test system, and modeling approaches, our results indicate that hybridization can provide a net benefit, but results are sensitive to the treatment of hydrogen revenues and electricity prices as impacted by the power system evolution.

capacity expansion modeling↗
DOE OSTI2021

Concentrating Rare Earth Elements in Coal mine drainage Using Coal Combustion Products through Abandoned Mine Land Reclamation

Rare earth elements (REEs) (including scandium, yttrium and a group of 15 lanthanides) are often considered to be critical components in the productions of renewable energy hardware, electric vehicles, health care and military equipment, and consumer electronic products. The demand of REEs has been projected to be growing at an annual rate of 5-9% in the next 25 years. In 2011, the global demand of total rare earth oxides (REOs) was estimated to be approximately 105,000 tons, which is expected to grow to 210,000 tons by 2025. China overwhelmingly dominates the current worldwide rare earth productions but has strategically restricted its exports, causing significant instability for the global market. In response to the increasing demand for REEs and the supply dominance of China, identifying alternative sources of REEs has become a critical issue for the United States and other countries. Coal, coal ash, and coal mine drainage (CMD) are considered to be the alternative sources of REEs. In the U.S., high REE concentrations have been reported to be closely associated with coal deposits, including the Appalachian Basins. When surface and/or groundwater come in contact with geologic strata containing sulfide minerals exposed by coal mining, the accelerated oxidation of sulfide minerals in the presence of ferric iron and/or oxygen can produce sulfuric acid. The process promotes the weathering of REE-bearing rocks and minerals in the host geologic strata. Compared to average river water and seawater, the concentrations of REEs can be orders of magnitude higher in CMD. In this study, we demonstrated a trap-extract-precipitate (TEP) process that can effectively recover REEs from CMD. The three-stage TEP process uses alkaline industrial by-products to capture REEs from CMD and then applies an extraction/precipitation procedure to produce a feedstock that can be economically processed to produce marketable rare earth oxides. The alkaline industrial by-products tested in this study include the residual from a water softening process (DRWP sludge) and two types of stabilized flue gas desulfurization materials (sFGDs). sFGD material is a mixture of lime (CaO) and two coal combustion by-products, calcium sulfite FGD by-product and fly ash. The objectives of this study are to (1) validate the effectiveness and feasibility; (2) determine mechanisms controlling the rare earth recovery, (3) quantify the associated economic and environmental benefits, and (4) evaluate the full-scale application. To achieve these objectives, tasks to be carried out in this proposed project are organized into three phases. In the first phase, the research team collaborated with Ohio Department of Natural Resources, American Electric Power, The Wilds (a nonprofit wildlife conservation organization), and a private landowner to carry out field investigations aimed to screen and evaluate the seasonal changes of rare earths in the CMD discharges that have high recovery potentials. Next, the recovery of REEs from CMD was tested using a series of lab-scale column and batch tests under, respectively, percolation and completely mixed conditions. Results obtained from these lab-scale studies show that all three tested solids are very effective in retaining REEs. Over 98% of the CMD REEs that contacted the solids were captured before the solids exhausted their neutralization capacities. We also determined an extraction process using a non-acid, organic ligand extraction solution that can effectively remobilize the retained REEs from the spent solids (over 90%). The REE concentrate (>7.5 wt. % of total REEs) is then formed in an aeration process. The TEP process uses environmentally benign industrial by-products and a naturally-occurring organic ligand to mitigate CMD and recover REEs. Techno-economic analysis (TEA) and life-cycle assessment (LCA) was carried out in the third phase. The engineering-economic costs and net energy, net CO2 emissions, and water and other requirements were investigated to understand the economic and environmental implications of this process. This work uses mass and energy balances from laboratory-scale experiments to estimate the economic costs and environmental impacts. The results suggest that passive treatment systems that use DRWP sludge are preferred over those that use sFGD material, because of lower economic costs ($89,300/yr with a unit cost of $86/gT-REE vs. $89,800/yr, or $278/gT-REE) and improved environmental performance across all indicators from two different impact assessment methods. These differences are largely attributable to the larger capacity of DRWP sludge in the passive treatment application. We envision this TEP process can be integrated with abandoned mine land (AML) reclamation to create an approach that can add economic incentives for AML reclamation, remediate CMD discharge, and eliminate public safety hazards and threats to local environment and ecological systems posed by AMLs. It can restore lands and communities that are adversely impacted by legacy mining.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr 2 (WO 4 )(PO 4 ) 2

The negative thermal expansion (NTE) material Zr 2 (WO 4 )(PO 4 ) 2 has been investigated for the first time within the framework of the density functional perturbation theory (DFPT). The structural, mechanical, and thermodynamic properties of this material have been predicted using the Perdew, Burke and Ernzerhof for solid (PBEsol) exchange–correlation functional, which showed superior accuracy over standard functionals in previous computational studies of the NTE material α-ZrW 2 O 8 . The bulk modulus calculated for Zr 2 (WO 4 )(PO 4 ) 2 using the Vinet equation of state at room temperature is K o = 63.6 GPa, which is in close agreement with the experimental estimate of 61.3(8) at T = 296 K. The computed mean linear coefficient of thermal expansion is –3.1 × 10 –6 K –1 in the temperature range ~0–70 K, in line with the X-ray diffraction measurements. The mean Grüneisen parameter controlling the thermal expansion of Zr 2 (WO 4 )(PO 4 ) 2 is negative below 205 K, with a minimum of –2.1 at 10 K. The calculated standard molar heat capacity and entropy are C P o = 287.6 and S o = 321.9 J·mol –1 ·K –1 , respectively. The results reported in this study demonstrate the accuracy of DFPT/PBEsol for assessing or predicting the relationship between structural and thermomechanical properties of NTE materials.

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

Initial soil organic carbon stocks govern changes in soil carbon: Reality or artifact?

Abstract Changes in soil organic carbon (SOC) storage have the potential to affect global climate; hence identifying environments with a high capacity to gain or lose SOC is of broad interest. Many cross‐site studies have found that SOC‐poor soils tend to gain or retain carbon more readily than SOC‐rich soils. While this pattern may partly reflect reality, here we argue that it can also be created by a pair of statistical artifacts. First, soils that appear SOC‐poor purely due to random variation will tend to yield more moderate SOC estimates upon resampling and hence will appear to accrue or retain more SOC than SOC‐rich soils. This phenomenon is an example of regression to the mean. Second, normalized metrics of SOC change—such as relative rates and response ratios—will by definition show larger changes in SOC at lower initial SOC levels, even when the absolute change in SOC does not depend on initial SOC. These two artifacts create an exaggerated impression that initial SOC stocks are a major control on SOC dynamics. To address this problem, we recommend applying statistical corrections to eliminate the effect of regression to the mean, and avoiding normalized metrics when testing relationships between SOC change and initial SOC. Careful consideration of these issues in future cross‐site studies will support clearer scientific inference that can better inform environmental management.

54 ENVIRONMENTAL SCIENCES↗