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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity

We performed first-principles calculations to study the 3 H diffusion in the zirconium hydrides with or without Sn impurity. Our results show that the formation of Zr 3 H x becomes preferable as the 3 H concentration increases. Based on the most stable configurations of Zr 3 H x (x = 0.5, 1.0, 1.5, 2.0), we studied the interstitial 3 H diffusion with or without Sn impurity. The results show that the interstitial 3 H diffusion becomes less probable in the hydrides with a higher 3 H concentration. When introducing a substitutional Sn impurity, the diffusion barriers increase. Therefore, the substitutional Sn in the diffusion pathway hampers the 3 H diffusion in Zr hydrides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-principles study of Al/Al 3 Ni interfaces

Al-Ni alloys have shown promise for high-temperature applications due to the strengthening of Al 3 Ni fibers resistant to coarsening and spheroidization up to 400°C. While the interface between Al and Al 3 Ni phases affects the coarsening rate of Al 3 Ni at elevated temperatures, its characteristics are largely unknown to date. Here, we have constructed various supercells to model this interface and performed a first-principles study based on density functional theory (DFT). We have considered three groups of Al/Al 3 Ni interfaces: experimentally reported orientation relationships from the solidification studies, crystallographically similar Fe-Fe 3 C pearlite interfaces, and the family of low-index (100) termination planes. We have analyzed the correlation between the DFT Al/Al 3 Ni interfacial energies and characteristic features, e.g., excess free volume and the number of broken bonds. We outline the further experimental and computational analysis required to improve the interface modeling of Al/Al 3 Ni.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds

Permeation of hydrogen isotopes in palladium/vanadium bimetallic membranes is known to deteriorate over time because of Pd-V interdiffusion. Additionally, intermetallic compounds may form in the interdiffusion region. Density functional theory is employed to study how Pd-V compounds may affect the permeation. Three compounds Pd 8 V, alpha-Pd 2 V, and PdV 4 are explored in this study. Formation and migration energies of hydrogen, deuterium, and tritium are calculated and subsequently compared to the data in pure Pd and V metals. The calculations show that both the formation and migration energies in the compounds are higher than in the pure metals. Thus, the permeation of these isotopes in the compounds is lower than in the pure metals. In addition, the least permeable compound is the one near the middle of the composition range, i.e. the alpha-Pd 2 V. The results provide atomistic insight for the permeation reduction in Pd/V membranes as interdiffusion progresses.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impacts of point defects on shallow doping in cubic boron arsenide: A first principles study

Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant challenge, mostly as a result of the influence of defects. In the present study, we employed density functional theory (DFT) to explore the impacts of the common point defects and impurities on p-type doping of Be B and Si As , and on n-type doping of Si B and Se As . We found that the most favorable point defects formed by C, O, and Si are C As , O B O As , Si As , C As Si B , and O B Si As , which have formation energies of less than 1.5 eV. While the O impurity detrimentally affects both p- and n-type dopings, C and Si impurities are harmful for n-type dopings, making n-type doping a potential challenge. Interestingly, the antisite defect pair A s B B As benefits both p- and n-type doping. Finally, the doping limitation analysis presented in this study can potentially pave the way for strategic development in the area of BAs-based electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study

Fuel-cladding chemical interaction poses significant challenges in nuclear reactors, where fission products generated from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of lanthanide fission products, Lanthanum (La), Cerium (Ce), Praseodymium (Pr), and Neodymium (Nd), within body-centered cubic (bcc) Fe cladding using the density functional theory, nudged elastic band method, and self-consistent mean field theory. Our results reveal significant vacancy binding energies, particularly with the 1st and 2nd nearest neighbors, which diminish beyond the 5th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The nudged elastic band calculations indicate significant high barriers for the dissociation of 1st nearest neighbor vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products were derived in an Arrhenius form, with a magnetic correction that accounts for the high-temperature paramagnetic state. The significant trapping effect of vacancies caused by a very dilute concentration of fission products reduces vacancy mobility, potentially leading to modifications in point defect supersaturation, void nucleation, and swelling under irradiation. These represent critical challenges for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. Furthermore, this study provides essential insights for understanding fission product transport in cladding materials and informs future design strategies to mitigate fuel-cladding chemical interaction, ultimately enhancing nuclear reactor safety and performance.

Diffusion↗
DOE OSTI2024

A simulation-based model studying monoethanolamine and aprotic heterocyclic anion ionic liquid (AHA-IL) mixtures for carbon capture

Capturing of waste CO 2 , particularly from large industrial point sources, is necessary for either permanent storage or CO 2 utilization. Amine solvents used for carbon capture have certain drawbacks, particularly the high energy required by the reboiler for solvent regeneration and degradation of the amine with absorption/regeneration cycling. These challenges may be overcome using ionic liquids (ILs) that can be tailored for operating under typical flue gas stream conditions (8–10% CO 2 , 18–20% H 2 O, 2–3% O 2 , and 67–72% N 2 ). ILs, however, oftentimes suffer from high viscosities, leading to diffusion limitations when compared to amine solvents. This work models the combinations of aprotic heterocyclic anion ILs (AHA-IL) with monoethanolamine (MEA) and studies the carbon capture effectiveness of these mixtures. Furthermore, this study found that all AHA-IL/MEA mixtures exhibited 32 % lower enthalpy of reaction (compared to MEA) and 64 % lower viscosity (compared to AHA-IL), which are desirable characteristics for CO 2 capture solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Compressive strength improvements from noncircular carbon fibers: A numerical study

The benefits of high-performance unidirectional carbon fiber composites are limited in many cost-driven industries due to the high cost relative to alternative reinforcement fibers. Low-cost carbon fibers have been previously proposed, but the longitudinal compressive strength continues to be a limiting factor or studies are based on simplifications that warrant further analysis. A micromechanical model is used to (1) determine if the longitudinal compressive strength of composites can be improved with noncircular carbon fiber shapes and (2) characterize why some shapes are stronger than others in compression. In comparison to circular fibers, the results suggest that the strength can be increased by 10%–13% by using a specific six-lobe fiber shape and by 6%–9% for a three-lobe fiber shape. A slight increase is predicted in the compressive strength of the study two-lobe fiber but has the highest uncertainty and sensitivity to fiber orientation and misalignment direction. The underlying mechanism governing the compressive failure of the composites was linked to the unique stress fields created by the lobes, particularly the pressure stress in the matrix. Importantly, this work provides mechanics-based evidence of strength improvements from noncircular fiber shapes and insight on how matrix yielding is altered with alternative fiber shapes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental and theoretical study of the restrained shrinkage cracking of early age well cement

The shrinkage cracking occurring in oil & gas well cement material is a major factor that reduces the cement sheath integrity and impairs the durability of an underground well. Shrinkage mainly takes place in the early hydration period of the cement, and the resulting restrained shrinkage cracking can form a leaking network for oil & gas or carbon dioxide stored in an underground reservoir. It is thus important to understand the early age behavior of well cement and the leaking pathway formation in the well. This study describes the application of the digital image correlation (DIC) method as a tool to measure the strain development and crack distributions of well cement in the lab during early phase changes. A theoretical model is presented to calculate the stress distribution built up in the cement sheath during early ages of well cement hydration, which helps to interpret the experimental observations and determine the major factors influencing the cracking sequences. This study presents the whole hydration – drying shrinkage – and cracking mechanism of early age well cement under restrained ring conditions experimentally and theoretically. Finally, the results offer useful insights on the key material and geometric parameters which control the fracture of a well cementing structure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A study of corrosion on electrodeposited superhydrophobic copper surfaces

This study considers the corrosion characteristics of superhydrophobic copper surfaces with multiscale asperities formed inherently on a copper substrate, using a facile, low energy, electrodepostion method. A systematic study is presented for the first time on the effect of surface functionalization time on long-term immersion in a wide range of corrosive environments from the extremely acidic to the extremely alkaline. The corrosion resistance is also reported for the first time as a function of temperature in the range 23–85°C. The superhydrophobic surfaces are shown to enhance corrosion resistance by up to four orders of magnitude compared to bare copper.

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

Experimental study of a tri-functional propane hydronic heat pump

This study investigates the performance of a propane hydronic heat pump system for space cooling, heating, and water heating applications, focusing on various operational conditions, with a total refrigerant charge below 1200 g. Cooling performance was evaluated at different outdoor temperatures, compressor stages (capacity levels), and water flow rates. The results showed that the coefficient of performance (COP) for cooling was higher at lower outdoor temperatures, with peak values exceeding 5.0 under low-stage operation and lower water flow rate. The cooling capacity increased with higher flow rates and compressor stages, reaching 12 kW. Space heating performance, evaluated at ambient temperatures ranging from −8.3 °C to 16.7 °C, revealed a decrease in COP with lower temperatures. However, high-stage operation maintained higher heating capacities even at low temperatures. The system demonstrated high Heating Seasonal Performance Factors (HSPF), exceeding 10.0. For water heating, the COP decreased with lower ambient temperatures and higher supply water temperatures. The system efficiently heated an 189-L water tank, outperforming conventional water heaters, with process COPs exceeding 4.0 under cooling-season conditions. Despite some efficiency loss due to defrosting at low temperatures, the propane heat pump consistently delivered strong performance. Seasonal energy efficiency ratios (SEER) and seasonal heating COP values indicated significant overall efficiency. The study concludes that propane is a promising refrigerant for heat pump systems, with future research needed to future reduce total system charge and optimize system performance through advanced controls and heat exchanger designs.

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗
DOE OSTI2022

Experimental study of crystallization fouling by calcium carbonate: Effects of surface structure and material

We report mitigation of crystallization fouling on heat transfer surface is crucial for developing highly efficient desalination techniques, because the tenacious and porous crystal layer can drastically deteriorate system efficiency. Surface modification is a potential approach to decrease scale formation and promote crystal removal, but some of the mechanisms between crystallization and substrate properties are still not fully understood. In this study, we use dual-angle microscopic visualization and image processing to quantify three-dimensional crystallization behavior and analyze the impact of surface structure and material. The transition of crystal size and distance with roughness and wettability are identified from statistical analysis. The determination of crystal porosity and effective thermal conductivity is enabled by visualized geometry and measured deposition mass. This study shed lights on potential strategies of surface modification to mitigate scaling in desalination by enhancing scale removal and localizing crystal growth.

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

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

42 ENGINEERING↗
DOE OSTI2020

Clinically applicable 53-Gene prognostic assay predicts chemotherapy benefit in gastric cancer: A multicenter study

BACKGROUND:We previously established a 53-gene prognostic signature for overall survival (OS) of gastric cancer patients. This retrospective multi-center study aimed to develop a clinically applicable gene expression detection assay and to investigate the prognostic value of this signature. METHODS:A TCGA gastric adenocarcinoma cohort (TCGA-STAD) was used for comparing 53-gene signature with other gene signatures. A high-throughput mRNA hybridization gene expression assay was developed to quantify the expression of 53-genes in formalin-fixed paraffin-embedded tissues of 540 patients enrolled from three hospitals. 180 patents were randomly selected from two hospitals to build a prognostic prediction model based on the 53-gene signature using leave-p-out (one-third out) cross-validation method together with Cox regression and Kaplan-Meier analysis, and the model was assessed on three validation cohorts. FINDINGS:In the evaluation phase, studies based on TCGA-STAD showed that the 53-gene signature was significantly superior to other three prognostic signatures and was independent of TCGA molecular subtypes and clinical factors. For clinical validation and utility, the prognostic scores were generated using the newly developed assay, which was reliable and sensitive, in 100 sampling training sets and were significantly associated with OS in 100 sampling validation sets. The scores were significantly associated with OS in three independent and combined validation cohorts, and in patients with stages II and III/IV. The multivariate Cox regression demonstrated that the prognostic power of the score was independent of clinical factors, consistent with those findings in the TCGA dataset. Finally, patients with good prognostic scores exhibited significantly a better 5-year OS rate from adjuvant FOLFOX chemotherapy after surgery than from other chemotherapies. INTERPRETATION:The 53-gene prognostic score system is clinically applicable for predicting the OS of patients independent of clinical factors in gastric cancers, which could also be a promising predictive biomarker for FOLFOX regimen. FUNDING:Chinese National Science and Technology, National Natural Science Foundation and Natural Science Foundation of Jiangsu Province.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Impact of soiling on Si and CdTe PV modules: Case study in different Brazil climate zones

Soiling, particulate accumulation on photovoltaic (PV) module surfaces, reduces the available solar resource and the resulting generated device power. This case-study summarizes initial results of 5-year research on the contrasting soiling conditions in the tropical, subtropical, and semi-arid climates in Brazil. A major objective is to present a case study of the effects of soiling on PV module performance in different Brazil climate zones that represent the primary areas for the current and expanding Brazil solar installations. For this, the paper presents methodologies to quantify the soiling ratio (SRatio) and soiling rate (SRate) for two representative commercial technologies, polycrystalline or multicrystalline silicon (mc-Si) and thin-film cadmium telluride (CdTe) modules, through soiling monitoring stations deployed in the selected climate regions. An aim is to add to the growing soiling-research knowledge base through addressing these key factors and their relationships to critical electrical, solar resource, thermal, and local meteorological and environmental parameters. This paper presents, evaluates, and compares soiling rates and losses in Belo Horizonte, Minas Gerais (Equatorial Tropical: 19.92° S, 43.99° W), Porto Alegre, Rio Grande do Sul (Humid-Subtropical: 30.05° S, 51.17° W), and Brotas de Macaúbas, Bahia (Semi-Arid: 12.00° S, 42.63° W). The results show that soiling is moderate in all 3-regions, for example with 0.1%/day < SRate < 0.2%/day for Belo Horizonte. Precipitation dominates the cleaning of the modules in the summertime in this climate zone, while it is the major factor year-round in Rio Grande do Sul. Wind is the major issue mitigating the soiling accumulation for the Bahia installation. The methodology incorporates several key refinements, including the normalization and adjustment for the meteorological parameters (temperature, irradiance, wind, precipitation). The evaluations include the region-specific differing effects of non-uniform soiling, natural cleaning, and ambient temperatures.

14 SOLAR ENERGY↗
DOE OSTI2024

Health and air pollutant emission impacts of net zero CO2 by 2050 scenarios from the energy modeling forum 37 study

Carbon dioxide and non-greenhouse gas air pollutants are emitted from many of the same sources. Decarbonization actions thus typically yield air pollutant emission reductions, resulting in significant air quality benefits. Although several studies have highlighted this connection, including in the context of net zero carbon emission targets, substantial uncertainty remains regarding how alternative technological pathways to this goal will affect the spatial distribution and magnitude of air pollutants. Comprehensive multi-model and multi-scenario analyzes are needed to explore the relative impacts of alternative pathways. Here, our study begins to address this gap by leveraging the results from the recent Energy Modeling Forum 37 inter-model comparison exercise on U.S. decarbonization pathways. Comparing the results of the six teams who submitted air pollutant emissions suggests that strategies that target net zero U.S. carbon emissions would yield significant reductions in many air pollutants, and that this finding is generally robust across pathways. However, some energy sources, such as biomass and fossil fuels with carbon capture, will emit air pollutants and can potentially influence the magnitude, spatial distribution, and even sign of localized air pollutant emission changes. In the second part of this analysis, a simplified air quality and health impacts screening model is used to evaluate the air quality impacts in 2035 of sectoral emission changes from the three models that provided sectoral detail. Relative to a reference scenario, a net zero pathway is estimated to reduce fine particulate matter concentrations across the contiguous U.S., with health benefits from reduced mortality ranging from $\$$65 billion to $\$$250 billion in 2035 alone (2023$\$$s). These benefits would be expected to grow over time as the net zero trajectory becomes more stringent. Both the magnitude of potential benefits and the substantial variation of the projections across models underscore the need for an EMF-like inter-model comparison exercise focused on air quality.

Air pollutants↗
DOE OSTI2022

Electrochemical noise studies on localized corrosion of Ni and Ni-20Cr in molten ZnCl 2

The electrochemical noise (ECN) technique was employed to study corrosion of two model systems, i.e. pure Ni and a binary Ni-20 wt%Cr (Ni20Cr) alloy in molten ZnCl 2 at 623 K. Here we measured ECN transients in current and open-circuit potential from two nominally identical Ni-Ni and Ni20Cr-Ni20Cr electrodes and one galvanic Ni-Ni20Cr electrode pair. The behavior of ECN is quite distinct among the three-electrode systems, and it is correlated with the various microscopic observations of micro- and nano-scale morphological features. Based on the ECN study coupled with the microstructural analysis, the origins of ECN in the molten salt environment as well as the mechanisms of localized corrosion in the three systems are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

How Do Electricity Pricing Programs Impact the Selection of Energy Efficiency Measures? - A Case Study with U.S. Medium Office Buildings

Building owners usually select energy efficiency measures (EEMs) by referring to return on investment (ROI). Current studies tend to apply static energy price to estimate ROI. However, more and more buildings are adopting dynamic electricity pricing programs. To understand how electricity pricing programs impact the selection of EEMs, this paper presents an analysis of the ROIs of EEMs under different pricing programs using U.S. medium office buildings as an example. Eight EEMs in four typical cities are selected as case studies. Considering five electricity pricing programs scenarios (one static program and four dynamic programs), EEMs are selected based on their ROIs. The main findings are: (1) The ROIs of EEMs change under different pricing programs. (2) In Honolulu, Buffalo, and Denver, replacing interior fixtures with higher-efficiency fixtures has a significantly higher ROI than the rest EEMs under all five pricing programs. However, the ROI of this EEM in Honolulu ranges from 28% to 47% for different pricing programs. (3) Similarly, in Fairbanks, replace heating coil with higher-efficiency coil produce higher ROI than the rest under all five pricing programs. (4) For other EEMs, their ROI rankings vary according to electricity pricing programs.

demand response↗
DOE OSTI2021

What are the Impacts on the HVAC System when it Provides Frequency Regulation? – A Comprehensive Case Study with a Multi-Zone Variable Air Volume (VAV) System

Heating, ventilation, and air-conditioning (HVAC) systems in commercial buildings have proven to be a great asset for providing secondary frequency regulation (FR) service to the power grid. However, how the provision of FR service affects the HVAC system Quality of Service (QOS) is still largely unknown. In particular, there exists a controversy regarding the energy efficiency impact. This paper investigates how a HVAC system performance and its associated controls are impacted during and after the FR service. For the assessment, we developed a dynamic Modelica-based medium office building model as a virtual testbed with the Air Handling Unit (AHU) fans providing the FR service. Different regulation capacities (demand levels) and standard test signals under various load profiles in the U.S. are considered. The results show that FR has little or no impact on the HVAC operation and occupant thermal comfort while the building is providing the service if an appropriate regulation capacity is pre-determined. However, if the regulation capacity is overestimated, the quality of the FR service provided by the HVAC system and the HVAC energy efficiency will be affected due to the equipment operating constraints. In addition, the AHU supply air temperature fluctuates, and the controller cannot maintain the desired setpoint as the FR magnitude is increased. After the FR service time, the system takes a certain period to return to normal operation. The recovery period extends with the increase in the FR magnitude. For this case study, there exists a control conflict between the FR control and the existing HVAC control (from ASHRAE Guideline 36-2018) during high load conditions, causing the fan speed to saturate. The fan power consumption could increase significantly; up to 77% increase compared to the baseline was observed. This case study demonstrates that the HVAC system controls need to be enhanced and adapted to minimize the interaction between the FR controller and the indoor environmental controls in order to preserve the HVAC system QOS while (during and after) providing satisfactory FR service.

Lu, Xing↗