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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols

We report that electrocatalytic hydrogenation (ECH) of biomass-derived feedstocks has a critical dependence on the molecular structure of the organic and its adsorption on the electrode surface. In this study, we investigated the role of functional groups in the adsorption of the organic molecule on the charged Pd (111) surface and its subsequent effect on organic reduction in electrochemical hydrogenation of organic molecules. With three aromatic carbonyls of benzaldehyde (BZD), acetophenone (ACE), and vanillin (VAN), we rationalize molecular-scale adsorption and interfacial charge transfer processes by employing density-functional-theory based ab initio molecular dynamics simulations. We observe that the functional group and electrode charge strongly affect the proximity of organic molecule to the Pd (111) surface, where distances of aromatic ring and carbonyl group of the organic on the electrode change distinctively with functional groups and charge state of electrode, which strongly impact reduction of organics on the surface. Calculations of differential electron density show the strongest reduction with benzaldehyde via interfacial electron transfer from the charged Pd surface. We also observe that the interaction between the functional groups and solvent (VAN > BZD > ACE) significantly influence the organic interaction with the charged electrode (BZD > VAN > ACE), resulting in the net interaction energy between the organic and the electrode in the order of BZD > ACE > VAN. Experimental measurement of ECH rate also show the same trend of the net interaction energy. These results demonstrate the significance of solvent effect on the reducibility of organic molecules on electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2012

An Unusual Role for a Mobile Flavin in StaC-like Indolocarbazole Biosynthetic Enzymes

The indolocarbazole biosynthetic enzymes StaC, InkE, RebC, and AtmC mediate the degree of oxidation of chromopyrrolic acid on route to the natural products staurosporine, K252a, rebeccamycin, and AT2433-A1, respectively. Here, we show that StaC and InkE, which mediate a net 4-electron oxidation, bind FAD with a micromolar K{sub d}, whereas RebC and AtmC, which mediate a net 8-electron oxidation, bind FAD with a nanomolar K{sub d} while displaying the same FAD redox properties. We further create RebC-10x, a RebC protein with ten StaC-like amino acid substitutions outside of previously characterized FAD-binding motifs and the complementary StaC-10x. We find that these mutations mediate both FAD affinity and product specificity, with RebC-10x displaying higher StaC activity than StaC itself. X-ray structures of this StaC catalyst identify the substrate of StaC as 7-carboxy-K252c and suggest a unique mechanism for this FAD-dependent enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Bayesian approach to calibrating hydrogen flame kinetics using many experiments and parameters

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution for thirty-one parameters focusing on the H 2 O 2 and HO 2 reactions resulting from conditioning on ninety-one experiments. Established literature values are used for the remaining parameters in the mechanism as well as other thermodynamic and transport data needed to specify fluid properties. The samples are computed using an affine invariant sampler starting with broad, noninformative priors. Autocorrelation analysis shows that O(1M) samples are sufficient to obtain a reasonable sampling of the posterior. The resulting distribution identifies strong positive and negative correlations and several non-Gaussian characteristics. Using samples drawn from the posterior, we investigate the impact of parameter uncertainty on the prediction of two more complex flames: a 2D premixed flame kernel and the ignition of a hydrogen jet issuing into a heated chamber. The former represents a combustion regime similar to the target experiments used to calibrate the mechanism and the latter represents a different combustion regime. For the premixed flame, the net amount of product after a given time interval has a standard deviation of less than 2% whereas the standard deviation of the ignition time for the jet is more than 10%. The samples used for these studies are posted online. These results indicate the degree to which parameters consistent with the target experiments constrain predicted behavior in different combustion regimes. Finally, this process provides a framework for both identifying reactions for further study from candidate mechanisms as well as combining uncertainty quantification and propagation to, ultimately, tie uncertainty in laboratory flame experiments to uncertainty in end-use numerical predictions of more complicated scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

CO2 partial pressure and fluxes in the Amazon River Plume using in situ and remote sensing data

Estimations of the global carbon budget include a quantitative understanding of the evolving processes that occur along river-to-ocean gradients. However, high spatiotemporal resolution observations of these processes are limited. Here we present in situ measurements of the partial pressure of CO2 (pCO2) made through the Amazon River plume (ARP) during different discharge seasons, from 2010-2012. We evaluated the spatiotemporal distribution of pCO2 using Soil Moisture and Ocean Salinity (SMOS) satellite observations for each hydrologic period in the ARP. Regression models were used to estimate pCO2 at the ARP for the period of 2010-2014. From these distributions we calculated sea-air gas exchange of CO2 between the plume waters and the atmosphere (F_co2^sea). Intra-annual variability of F_co2^sea was related to discharge at the river mouth and ocean currents as well as trade winds in the plume. Climatic events during the study period had a significant impact on the F_co2^sea. Including the plume area closer to the river mouth makes the ARP a net source of CO2 with an annual net sea-air flux of 8.6 ±7.1 Tg C y-1 from 2011-2014.

Amazon↗
DOE OSTI2024

Economic assessment of a multistage surface-heated vacuum membrane distillation process for the treatment of hypersaline produced water

Here, the treatment and disposal of hypersaline produced water remains a challenge, particularly for oil and gas producers in the Permian basin where production wells generate significant amounts of wastewater, and the traditional method of injecting wastewater into disposal wells is coming under increasing scrutiny. Here we investigate the viability of using solar energy to power a multi-stage, surface heated, vacuum membrane distillation (SHVMD) with energy recovery to treat hypersaline produced wastewater from Midland, Texas. Membrane distillation is a process that can desalinate waters with high total dissolved solids concentration, and when incorporated into a system with surface heating and energy recovery can achieve high water recovery rates. Model results show that a 6-stage SHVMD system with a 54.4 % water recovery rate and a gained output ratio (GOR) of 3.28 has the potential to be economically viable when used to treat hypersaline produced water in the Permian basin. Assuming energy costs of $\$0.03$/kWh thermal and $\$0.12$kWh electric , we estimate a project net present value (NPV) of $\$225,525$ and an internal rate of return (IRR) of 13.5 % when an air cooled condensor is used to cool the distillate and a NPV of $\$570,791$ and IRR of 24.52 % when a liquid coooling source is available.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Supercritical water desalination and oxidation (SCWDO): Effectiveness on complex solutions, technoeconomic, and CO 2 impact for produced water treatment

The modern energy-economy is increasingly causing the production of highly saline brines, including from produced water. Supercritical water desalination can concentrate and extract minerals from these brines, but the effects of mixed salt interactions, organic degradation with additives, and the technology's economics are not well understood at supercritical condition. The present study evaluated and experimentally studied an integrated supercritical water desalination and oxidation (SCWDO) process for treating real-produced water samples from oil/natural gas field. The complex interactions between the various anions and cations in produced water were extensively evaluated. Most of the divalent and trivalent ions were extracted below 250 °C while the majority of the monovalent salt were removed between 380 to 410 °C. The treated real produced water was of drinking water quality, with <500 mg/l of total dissolved solid (TDS) and with 100% organics removal. Furthermore, the heat liberated during the organic oxidation could be utilized internally and for electricity generation for enhanced the energy efficiency and lower cost of produced water treatment. With system optimization, the proposed SCWDO process can essentially be made a net zero energy process. A novel process flow diagram for the commercial scale self-powered hybrid SCWDO technology was proposed as a cost-effective produced water treatment to mitigate the environmental crises. Techno-economic analysis showed that produced water treatment cost with SCWDO can be reduced to 2–3 $/m 3 and can be up to 60 % cheaper to traditional deep well reinjection. Additionally, the proposed SCWDO process could achieve net negative CO 2 emission.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

North American Carbon Project (NACP) Regional Interim Synthesis: Terrestrial Biospheric Model Intercomparison

Understanding of carbon exchange between terrestrial ecosystems and the atmosphere can be improved through direct observations and experiments, as well as through modeling activities. Terrestrial biosphere models (TBMs) have become an integral tool for extrapolating local observations and understanding to much larger terrestrial regions. Although models vary in their specific goals and approaches, their central role within carbon cycle science is to provide a better understanding of the mechanisms currently controlling carbon exchange. Recently, the North American Carbon Program (NACP) organized several interim-synthesis activities to evaluate and inter-compare models and observations at local to continental scales for the years 2000 to 2005. Here, we compare the results from the TBMs collected as part of the regional and continental interim-synthesis (RCIS) activities. The primary objective of this work is to synthesize and compare the 19 participating TBMs to assess current understanding of the terrestrial carbon cycle in North America.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

How well do terrestrial biosphere models simulate coarse-scale runoff in the contiguous United States?

Significant changes in the water cycle are expected under current global environmental change. Robust assessment of present-day water cycle dynamics at continental to global scales is confounded by shortcomings in the observed record. Modeled assessments also yield conflicting results which are linked to differences in model structure and simulation protocol. Here we compare simulated gridded (1 spatial resolution) runoff from six terrestrial biosphere models (TBMs), seven reanalysis products, and one gridded surface station product in the contiguous United States (CONUS) from 2001 to 2005. We evaluate the consistency of these 14 estimates with stream gauge data, both as depleted flow and corrected for net withdrawals (2005 only), at the CONUS and water resource region scale, as well as examining similarity across TBMs and reanalysis products at the grid cell scale. Mean runoff across all simulated products and regions varies widely (range: 71 to 356 mm yr(-1)) relative to observed continental-scale runoff (209 or 280 mm yr(-1) when corrected for net withdrawals). Across all 14 products 8 exhibit Nash-Sutcliffe efficiency values in excess of 0.8 and three are within 10% of the observed value. Region-level mismatch exhibits a weak pattern of overestimation in western and underestimation in eastern regions although two products are systematically biased across all regions and largely scales with water use. Although gridded composite TBM and reanalysis runoff show some regional similarities, individual product values are highly variable. At the coarse scales used here we find that progress in better constraining simulated runoff requires standardized forcing data and the explicit incorporation of human effects (e.g., water withdrawals by source, fire, and land use change). (C) 2015 Elsevier B.V. All rights reserved.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Wastewater hydrogen nexus (WwHeN): Greening the wastewater industry via integration with the hydrogen economy

As industries rally toward achieving net zero emissions, hydrogen and hydrogen-based fuels are emerging as key players in decarbonization efforts. Although the primary technology for producing renewable natural gas has been well implemented in the wastewater industry, the “decarbonization based goal setting” is trailing. This perspective assimilates existing literature presented in other contexts to highlight the need for framing the decarbonization dialog by using green hydrogen as a potential pathway for the wastewater industry. Specifically, we note the importance of (a) developing the decarbonization or net zero focus in the wastewater industry, and (b) colocating the wastewater industry with hydrogen production facilities. Finally, we also delve into technological, cost, and operational considerations to understand the readiness level of key stakeholders to identify future research and development opportunities for the wastewater hydrogen nexus.

08 HYDROGEN↗
DOE OSTI2025

Pathways for decarbonization of the buildings sector in Ukraine

The paper focuses on Ukraine’s intention to achieve a two-thirds reduction in buildings’ energy consumption for heating and cooling by 2050, concurrently aiming for net zero greenhouse gas emissions and heightened energy security. Here, the study examines the outcomes of retrofitting existing residential, commercial, and public buildings with highly efficient materials, improving construction standards, and transitioning to advanced heating systems. However, Russia’s invasion in 2022 inflicted substantial damage, prompting a shift from retrofit and decarbonization to reconstruction. The Ukrainian government’s Reconstruction Plan emphasizes clean, sustainable, and resilient energy systems. The study employs energy system and integrated assessment models (TIMES-Ukraine and GCAM-Ukraine) to explore scenarios taking into consideration the war, reconstruction, and a net zero CO 2 pathway. Using two models allowed the inter-model comparison. The analysis addresses vital questions on energy resiliency measures and the compounding effects of decarbonization. Findings indicate that Ukraine’s energy goals can be met through strategic retrofitting and economy-wide decarbonization, emphasizing the importance of low-carbon alternatives like district heating with renewable sources. Electrification with renewables and fuel-switching emerges as crucial for achieving building decarbonization. The study offers valuable insights into navigating energy challenges amidst the war and outlines a pathway for Ukraine’s sustainable energy future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Conceptualising and managing trade-offs in sustainability assessment

One of the defining characteristics of sustainability assessment as a form of impact assessment is that it provides a forum for the explicit consideration of the trade-offs that are inherent in complex decision-making processes. Few sustainability assessments have achieved this goal though, and none has considered trade-offs in a holistic fashion throughout the process. Recent contributions such as the Gibson trade-off rules have significantly progressed thinking in this area by suggesting appropriate acceptability criteria for evaluating substantive trade-offs arising from proposed development, as well as process rules for how evaluations of acceptability should occur. However, there has been negligible uptake of these rules in practice. Overall, we argue that there is inadequate consideration of trade-offs, both process and substantive, throughout the sustainability assessment process, and insufficient considerations of how process decisions and compromises influence substantive outcomes. This paper presents a framework for understanding and managing both process and substantive trade-offs within each step of a typical sustainability assessment process. The framework draws together previously published literature and offers case studies that illustrate aspects of the practical application of the framework. The framing and design of sustainability assessment are vitally important, as process compromises or trade-offs can have substantive consequences in terms of sustainability outcomes delivered, with the choice of alternatives considered being a particularly significant determinant of substantive outcomes. The demarcation of acceptable from unacceptable impacts is a key aspect of managing trade-offs. Offsets can be considered as a form of trade-off within a category of sustainability that are utilised to enhance preferred alternatives once conditions of impact acceptability have been met. In this way they may enable net gains to be delivered; another imperative for progress to sustainability. Understanding the nature and implications of trade-offs within sustainability assessment is essential to improving practice. - Highlights: Black-Right-Pointing-Pointer A framework for understanding trade-offs in sustainability assessment is presented. Black-Right-Pointing-Pointer Trade-offs should be considered as early as possible in any sustainability assessment process. Black-Right-Pointing-Pointer Demarcation of acceptable from unacceptable impacts is needed for effective trade-off management. Black-Right-Pointing-Pointer Offsets in place, time or kind can ensure and attain a net benefit outcome overall. Black-Right-Pointing-Pointer Gibson's trade-off rules provide useful acceptability criteria and process guidance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

An energy and mortality impact assessment of the urban heat island in the US

Increased summer energy use and increased summer heat related mortality are the two most cited detrimental impacts of the urban heat island (UHI). An assessment of these impacts was made that considered the annual impact of the UHI, not just the summer impact. It was found that in north of the US there was a net decrease in energy use from the UHI, as heating energy reductions were larger than the increase in cooling energy. In the south there was a net energy increase from the UHI. The impact of the UHI on heat related deaths was an estimated increase of 1.1 deaths per million people. The impact of the UHI on cold related deaths was an estimated decrease of 4.0 deaths per million people. These estimates are caveated by the acknowledgement that compounding factors influence mortality. Hypothermia related death rates were three times higher in rural areas than urban areas. This is surprising as the homeless population is usually considered the most at risk, yet they mostly live in urban areas. - Highlights: • The urban heat island (UHI) may actually be beneficial in colder cities in the US in terms of energy use • The UHI may cause an increase in heat related mortality of ~ 1 deaths per million • In winter the UHI may decrease cold related mortality by ~ 4 deaths per million • Cold related death rates were 3 times higher in rural areas although the homeless population live mainly in urban areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Towards a more holistic sustainability assessment framework for agro-bioenergy systems — A review

The use of life cycle assessment (LCA) as a sustainability assessment tool for agro-bioenergy system usually has an industrial agriculture bias. Furthermore, LCA generally has often been criticized for being a decision maker tool which may not consider decision takers perceptions. They are lacking in spatial and temporal depth, and unable to assess sufficiently some environmental impact categories such as biodiversity, land use etc. and most economic and social impact categories, e.g. food security, water security, energy security. This study explored tools, methodologies and frameworks that can be deployed individually, as well as in combination with each other for bridging these methodological gaps in application to agro-bioenergy systems. Integrating agronomic options, e.g. alternative farm power, tillage, seed sowing options, fertilizer, pesticide, irrigation into the boundaries of LCAs for agro-bioenergy systems will not only provide an alternative agro-ecological perspective to previous LCAs, but will also lead to the derivation of indicators for assessment of some social and economic impact categories. Deploying life cycle thinking approaches such as energy return on energy invested-EROEI, human appropriation of net primary production-HANPP, net greenhouse gas or carbon balance-NCB, water footprint individually and in combination with each other will also lead to further derivation of indicators suitable for assessing relevant environmental, social and economic impact categories. Also, applying spatio-temporal simulation models has a potential for improving the spatial and temporal depths of LCA analysis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Global warming potential estimates of mass timber constructions beyond the first life: A dynamic radiative forcing modeling approach

In the face of a warming planet, steps must be taken to reduce the greenhouse gas emissions (GHG) associated with our building industry, which is a significant contributor to global emissions. Large, prefabricated wood elements such as mass timber panels (MTP) have great potential to achieve these reductions as they help displace high-embodied‑carbon materials like concrete and steel. Furthermore, storing the wood's biogenic carbon in buildings benefits the climate because it delays the eventual release of the carbon into the atmosphere. While these climate impacts have been assessed for the construction phase of mass timber buildings, relatively few life cycle assessment (LCA) studies have evaluated the climate impacts for the buildings' end-of-life (EOL) phase. This research estimates the climate impacts of four EOL scenarios for MTP: reusing as MTP, recycling into particleboard, incinerating, and landfilling. Using dynamic radiative forcing modeling and factoring in temporal GHG emissions and biogenic carbon storage, the global warming potential impacts are calculated for construction, deconstruction, and EOL processing of hybrid mass timber buildings in the U.S. Pacific Northwest for 160 years (GWP 160 ). The 160-year temporal scale used in this paper is an arbitrary scale, with the first 80 years being the assumed life of the building, followed by a series of reuse, recycle, or disposal scenarios over the second 80 years of that temporal scale. Of the four EOL scenarios considered in this paper, the ‘reuse’ scenario has the lowest net GWP 160 impact (calculated by summing the GWP 160 and carbon storage benefits, i.e., GWP$^{bioCS}_{160}$ ), emerging as a climate-preferred scenario, followed by ‘landfill’, ‘incinerate’, and ‘recycle’ scenarios. The lower net GWP 160 impact associated with the reuse scenario is due to the low fossil carbon emissions during EOL processing, as well as the biogenic carbon storage benefits. The results of this study also highlight the importance of efficient reuse and recycling strategies for wood in MTP.

42 ENGINEERING↗
DOE OSTI2021

Occupant Preference-Aware Load Scheduling for Resilient Communities

The load scheduling of resilient communities in the islanded mode is subject to many uncertainties such as weather forecast errors and occupant behavior stochasticity. To date, it remains unclear how occupant preferences affect the effectiveness of the load scheduling of resilient communities. This paper proposes an occupant thermal preference-aware load scheduler for resilient communities operating in the islanded mode. First, key resilience indicators are selected to quantify its impacts on the load scheduling of a resilient community. A deterministic model predictive control-based load scheduling framework is adopted as the baseline. Then, a chance-constrained controller is proposed to address the occupant-induced uncertainty in room temperature setpoints. Finally, the chance-constrained controller is compared with the deterministic controller on a virtual community testbed based on a real-world net-zero energy community in Florida, U.S. Results have shown that the proposed chance-constrained controller performs better in terms of serving occupants’ thermal preference and the required battery sizes compared to the deterministic controller with the presence of the assumed stochastic occupant behavior. This work indicates that it is necessary to consider the stochasticity of the occupant behavior when designing optimal load schedulers for resilient communities.

Wang, Jing↗
DOE OSTI2019

Preliminary experimental comparison and feasibility analysis of CO2/R134a mixture in Organic Rankine Cycle for waste heat recovery from diesel engines

This paper presents results of a preliminary experimental study of the Organic Rankine Cycle (ORC) using CO2/R134a mixture based on an expansion valve. The goal of the research was to examine the feasibility and effectiveness of using CO 2 mixtures to improve system performance and expand the range of condensation temperature for ORC system. The mixture of CO 2 /R134a (0.6/0.4) on a mass basis was selected for comparison with pure CO 2 in both the preheating ORC (P-ORC) and the preheating regenerative ORC (PR-ORC). Then, the feasibility and application potential of CO 2 /R134a (0.6/0.4) mixture for waste heat recovery from engines was tested under ambient cooling conditions. Preliminary experimental results using an expansion valve indicate that CO 2 /R134a (0.6/0.4) mixture exhibits better system performance than pure CO 2 . For PR-ORC using CO 2 /R134a (0.6/0.4) mixture, assuming a turbine isentropic efficiency of 0.7, the net power output estimation, thermal efficiency and exergy efficiency reached up to 5.30 kW, 10.14% and 24.34%, respectively. For the fitting value at an expansion inlet pressure of 10 MPa, the net power output estimation, thermal efficiency and exergy efficiency using CO2/R134a (0.6/0.4) mixture achieved increases of 23.3%, 16.4% and 23.7%, respectively, versus results using pure CO2 as the working fluid. Finally, experiments showed that the ORC system using CO2/R134a (0.6/0.4) mixture is capable of operating stably under ambient cooling conditions (25.2-31.5 °C), demonstrating that CO 2 /R134a mixture can expand the range of condensation temperature and alleviate the low-temperature condensation issue encountered with CO 2 . Under the ambient cooling source, it is expected that ORC using CO 2 /R134a (0.6/0.4) mixture will improve the thermal efficiency of a diesel engine by 1.9%.

42 ENGINEERING↗
DOE OSTI2018

Effects of long-term climate change on global building energy expenditures

This paper explores potential future implications of climate change on building energy expenditures around the globe. Increasing expenditures result from increased electricity use for cooling, and are offset to varying degrees, depending on the region, by decreased energy consumption for heating. The analysis is conducted using a model of the global buildings sector within the GCAM integrated assessment model. The integrated assessment framework is valuable because it represents socioeconomic and energy system changes that will be important for understanding building energy expenditures in the future. Results indicate that changes in net expenditures are not uniform across the globe. Net expenditures decrease in some regions, such as Canada and Russia, where heating demands currently dominate, and increase the most in areas with less demand for space heating and greater demand for space cooling. We explain these results in terms of the basic drivers that link building energy expenditures to regional climate.

Climate change impacts↗