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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 1,405 records · Page 78

An overview of uncertainty quantification techniques with application to oceanic and oil‐spill simulations

Abstract We give an overview of four different ensemble‐based techniques for uncertainty quantification and illustrate their application in the context of oil plume simulations. These techniques share the common paradigm of constructing a model proxy that efficiently captures the functional dependence of the model output on uncertain model inputs. This proxy is then used to explore the space of uncertain inputs using a large number of samples, so that reliable estimates of the model's output statistics can be calculated. Three of these techniques use polynomial chaos (PC) expansions to construct the model proxy, but they differ in their approach to determining the expansions' coefficients; the fourth technique uses Gaussian Process Regression (GPR). An integral plume model for simulating the Deepwater Horizon oil‐gas blowout provides examples for illustrating the different techniques. A Monte Carlo ensemble of 50,000 model simulations is used for gauging the performance of the different proxies. The examples illustrate how regression‐based techniques can outperform projection‐based techniques when the model output is noisy. They also demonstrate that robust uncertainty analysis can be performed at a fraction of the cost of the Monte Carlo calculation.

Iskandarani, Mohamed↗

Acoustic‐Modulated, Selective Particle Deposition for Muti‐Material Additive Manufacturing

Powder‐based additive manufacturing (AM) is an important technology in fabricating complex 3D products. In powder‐based AM, a powder deposition system plays a key role in determining the resolution, density, and properties of printed parts. An acoustic‐actuated particle deposition approach, which utilizes acoustic waves to actuate a glass nozzle, enables the deposition of particles in a cost‐effective way. However, the capability to programmably deposit different particles using acoustic waves has yet to be fully demonstrated. Herein, a selective particle deposition approach via acoustic modulation for muti‐material AM is demonstrated. Sequential and parallel depositions of two types of particles by modulating the signal inputs and resonant frequencies of piezo transducers are demonstrated. An AM process is demonstrated by integrating this acoustic‐actuated particle deposition approach with a heat‐curing mechanism. Several products from this system are produced as well. It is expected that this particle deposition approach can be used in a wide spectrum of applications, such as direct manufacturing of multi‐functional materials/devices.

36 MATERIALS SCIENCE↗

Ecophysiological variation of transpiration of pine forests: synthesis of new and published results

Canopy transpiration (E C ) is a large fraction of evapotranspiration, integrating physical and biological processes within the energy, water, and carbon cycles of forests. Quantifying E C is of both scientific and practical importance, providing information relevant to questions ranging from energy partitioning to ecosystem services, such as primary productivity and water yield. We estimated E C of four pine stands differing in age and growing on sandy soils. The stands consisted of two wide-ranging conifer species: Pinus taeda and Pinus sylvestris, in temperate and boreal zones, respectively. Combining results from these and published studies on all soil types, we derived an approach to estimate daily EC of pine forests, representing a wide range of conditions from 35° S to 64° N latitude. During the growing season and under moist soils, maximum daily E C (E Cm ) at day-length normalized vapor pressure deficit of 1 kPa (E Cm-ref ) increased by 0.55 ± 0.02 (mean ± SE) mm/d for each unit increase of leaf area index (L) up to L = ~5, showing no sign of saturation within this range of quickly rising mutual shading. The initial rise of E Cm with atmospheric demand was linearly related to E Cm -ref. Both relations were unaffected by soil type. Consistent with theoretical prediction, daily EC was sensitive to decreasing soil moisture at an earlier point of relative extractable water in loamy than sandy soils. Our finding facilitates the estimation of daily EC of wide-ranging pine forests using remotely sensed L and meteorological data. We advocate an assembly of worldwide sap flux database for further evaluation of this approach.

54 ENVIRONMENTAL SCIENCES↗

The melt memory effects in polymer crystallization

This paper presents a systematic review of the literature on the melt memory effects observed in polymers, an area that has engendered considerable debate for over 50 years. Recent advances in experimental techniques have provided fresh insights into how a polymer's thermal history influences its recrystallization behavior. It has been observed that given other conditions unchanged, the crystallization temperature during recrystallization decreases with an increase in the melt temperature T s above the melting point T m until a critical melt temperature is attained. This phenomenon also extends to the half-time of crystallization and the secondary structures, such as lamellar thickness, of semi-crystalline polymers. Despite these findings, a comprehensive constitutive model that encapsulates polymer melt memory effects remains elusive. Cutting-edge instrumentation, including in situ small and wide-angle X-ray scattering, temperature-controlled Fourier transform infrared spectroscopy, and flash differential scanning calorimetry, have posed significant challenges to the traditional nucleation and growth models established in the 1970s. These models are foundational to our understanding of polymer crystallization, which is an integral part of polymer processing and production. In this review, the historical contours of this discourse are traced, with an examination of both the recent experimental breakthroughs and theoretical advancements pertinent to polymer melt memory effects. In conclusion, this paper delves into the prevailing theories of polymer nucleation and crystallization and engages with theoretical discussions and numerical simulations that attempt to elucidate and rationalize these melt memory phenomena.

36 MATERIALS SCIENCE↗

Comparing Transformation Pathways Across Major Economies

This paper aims at providing an overview of the transformation pathways for the seven largest greenhouse-gas (GHG) emitting regions and countries in the world, in line with their contributions to limiting global average temperature increase to well below 2oC as compared to pre-industrial levels. We introduce the methodology for developing these pathways by initially discussing the iterative process by which global integrated assessment models (IAMs) initiated discussions by suggesting boundary conditions in the form of carbon budgets for different regions and countries. The carbon budgets subsequently agreed upon were then used in eleven different regional and national energy-economy models and IAMs for deriving low-carbon pathways in line with a well-below-2oC world. We present a comparative assessment of the resulting regional and national pathways, and of the challenges and opportunities associated with them.

Schaeffer, Roberto↗

Evaporation of Water Droplets Moving Through High-Temperature Gases

With the use of high-speed recording and diagnostic facilities, an experimental study has been made of the evaporation of droplets (of characteristic size R{sub m} ≈ 0.05–0.035 mm) of atomized flow of water-based suspensions with typical soil impurities (silt and clay) moving in a high-temperature (about 1100 K) gaseous medium (with the example of acetone combustion products). The relative mass concentration of soil components in the suspension was varied over the range of γ = 0–1%. A strong influence of the above impurities on the main characteristic of evaporation — the relative change in the droplet radius ΔR — has been established. The influence of the initial temperature (varied over the range of T{sub w} = 278–320 K) of the atomized suspension on the evaporation rate of the latter has been determined. It has been shown that the values of integral characteristics of the process of evaporation of suspensions with soil impurities can be much (2–3 times) higher than for water without these components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A dynamic data-driven method for dealing with model structural error in soil moisture data assimilation

Attributing to the flexibility in considering various types of observation error and model error, data assimilation has been increasingly applied to dynamically improve soil moisture modeling in many hydrological practices. However, accurate characterization of model error, especially the part caused by defective model structure, presents a significant challenge to the successful implementation of data assimilation. Model structural error has received limited attention relative to parameter and input errors, mainly due to our poor understanding of structural inadequacy and the difficulties in parameterizing structural error. In this paper, we present a dynamic data-driven approach to estimate the model structural error in soil moisture data assimilation without the need for identifying error generation mechanism or specifying particular form for the error model. The error model is based on the Gaussian process regression and then integrated into the ensemble Kalman filter (EnKF) to form a hybrid method for dealing with multi-source model errors. Two variants of the hybrid method in terms of two different error correction manners are proposed. The effectiveness of the proposed method is tested through a suit of synthetic cases and a real-world case. Results demonstrate the potential of the proposed hybrid method for estimating model structural error and providing improved model predictions. Compared to the traditional EnKF without explicitly considering the model structural error, parameter compensation issue is obviously reduced and soil moisture retrieval is substantially improved.

54 ENVIRONMENTAL SCIENCES↗

Intertwined impacts of water, energy development, and carbon emissions in China

China is rapidly expanding its alternative and non-conventional energy production capabilities. Although renewable electricity remains the focus, considerable investment has supported construction of coal liquefaction and coal gasification facilities in the desert steppes of north-central China, new coal mines in arid Inner Mongolia, and tight oil and gas extraction in the Ordos to supplement limited domestic supplies of oil and gas. At the same time, China is also facing severe drought and water scarcity in these same regions and in response has expanded various water supply technologies such as desalination and wastewater treatment. Recent government goals and measures for reducing energy and water consumption and increasing efficiency introduced in national policies, however, are poorly or not coordinated, resulting in contradictory objectives for which physical interlinkages are not well understood. This research intends to provide insights for future energy-water nexus management decisions in China, through systematic, comprehensive modeling of the water-energy nexus in China based on comprehensive, bottom-up technology characterizations. Existing studies fail to adequately characterize the details on specific technologies, nor do they comprehensively cover all energy sectors, including energy conversion for non-energy products. We developed integrated assessment (IA) capabilities to allow stakeholders to observe the tradeoffs between various technology options and policy decisions and to test hypotheses/premises in a scenario-driven environment. The results of our analysis underscore the growing interconnection between water and energy in China, the mixed trade-offs from developing low-carbon technologies such as renewable energy and inland nuclear, and the importance of water-energy nexus issues at the regional and local scales. This study lays the groundwork for an integrated resource policy planning process in China and provides an assessment methodology and research directions for future studies of the water-energy nexus. To conclude, this study contributes to the water-energy nexus literature by providing systematic data and policy implications for China, where data are typically less accessible, as well as providing references for other regions in the world that are facing similar water and energy use and planning challenges.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Rewiring yeast metabolism for producing 2,3-butanediol and two downstream applications: Techno-economic analysis and life cycle assessment of methyl ethyl ketone (MEK) and agricultural biostimulant production

Rising concerns for sustainability and global climate change have driven the development of sustainable pro- duction pathways for biofuels and chemicals from lignocellulosic biomass via integrated biological and chemical processes. We constructed an engineered Saccharomyces cerevisiae capable of producing 2,3-butanediol (2,3-BDO) from glucose without accumulating ethanol and glycerol, which hinder downstream processing of 2,3-BDO, through extensive metabolic reprogramming. Specifically, we introduced heterologous 2,3-BDO biosynthetic enzymes and deleted the major isozymes of ethanol and glycerol biosynthetic enzymes. In addition, we introduced an NAD + regenerating Pyruvate-Malate (PM) cycle and enhanced the NAD + regenerating capability of the PM cycle to resolve the redox imbalance from the deletion of ethanol and glycerol production pathways. The resulting engineered yeast produced 109.9 g/L of 2,3-BDO with a productivity of 1.0 g/L/h and a yield of 0.36 g/ g glucose in a fed-batch fermentation. We also conducted techno-economic analysis (TEA) and life cycle assessment (LCA) of the production of methyl ethyl ketone (MEK) through catalytic dehydration of 2,3-BDO. A TEA based on the experimental results indicated that the minimum product selling price (MPSP) was estimated to be $1.90/kg. Regarding cradle-to-grave LCA, 100-year global warming potential (GWP100) and fossil energy consumption (FEC) were found to be 0.37 kg CO 2 eq/kg and 3.1 MJ/kg, respectively. These results demonstrated the feasibility of cost-competitive and sustainable bio-based MEK production via yeast fermentation. In addition, we explored the possibility of using the fermentation broth containing 2,3-BDO as a biostimulant inducing drought tolerance in plants. As a result, the yeast 2,3-BDO fermentation broth can induce drought tolerance in Arabidopsis thaliana without a complicated purification process.

2,3-butanediol (2,3-BDO)↗

An analytical phytoplankton model and its application in the tidal freshwater James River

Here, this study constructs an analytical model to understand the phytoplankton dynamics in a one-dimensional system by integrating physical and biological processes. We present an analytical solution of phytoplankton distribution along the longitudinal direction of a tidal river. The solution has two components: water age and accumulative growth. The water age represents the overall effect of physical transport due to advection, while the accumulative growth represents the accumulation of phytoplankton biomass due to biological processes during the transport. In addition, an alternative solution with nonlinear reaction term is given to account for the feedback mechanism of nonlinear processes that affect phytoplankton growth rate. The nonlinear reaction term can be also used to approximate the effect of physical mixing on phytoplankton distribution. The analytical solutions can be further used to predict the temporal variation and spatial distribution of phytoplankton along the tidal river. They also serve as a mathematical tool to unite different field phytoplankton observations. We applied the model in the Tidal Freshwater Region (TFR) of James River under different dynamic conditions and the model results match well with the observations, which validates the theory on different time scales. Furthermore, an analysis is conducted for the Local Chlorophyll-a Maximum (LCM) in the TFR. It shows that the condition for LCM is biologically controlled, but its location is regulated by river flow and river geomorphology.

54 ENVIRONMENTAL SCIENCES↗

A critical review of seven selected neighborhood sustainability assessment tools

Neighborhood sustainability assessment tools have become widespread since the turn of 21st century and many communities, mainly in the developed world, are utilizing these tools to measure their success in approaching sustainable development goals. In this study, seven tools from Australia, Europe, Japan, and the United States are selected and analyzed with the aim of providing insights into the current situations; highlighting the strengths, weaknesses, successes, and failures; and making recommendations for future improvements. Using a content analysis, the issues of sustainability coverage, pre-requisites, local adaptability, scoring and weighting, participation, reporting, and applicability are discussed in this paper. The results of this study indicate that most of the tools are not doing well regarding the coverage of social, economic, and institutional aspects of sustainability; there are ambiguities and shortcomings in the weighting, scoring, and rating; in most cases, there is no mechanism for local adaptability and participation; and, only those tools which are embedded within the broader planning framework are doing well with regard to applicability. - Highlights: Black-Right-Pointing-Pointer Seven widely used assessment tools were analyzed. Black-Right-Pointing-Pointer There is a lack of balanced assessment of sustainability dimensions. Black-Right-Pointing-Pointer Tools are not doing well regarding the applicability. Black-Right-Pointing-Pointer Refinements are needed to make the tools more effective. Black-Right-Pointing-Pointer Assessment tools must be integrated into the planning process.

54 ENVIRONMENTAL SCIENCES↗

Upcycling disposable face masks into fuel range iso-alkanes through hydropyrolysis coupled with vapor-phase hydrocracking

The COVID-19 pandemic has resulted in an alarming accumulation of plastic waste. Herein, an integrated hydropyrolysis and hydrocracking process was performed to upcycle disposable masks into fuel-range iso-alkanes over carbon supported ruthenium (Ru/C). Experimental results indicated that catalyst type significantly affected product distribution during the hydropyrolysis and vapor-phase hydrocracking of disposable masks. Compared with zeolites-induced catalytic cascade process where up to ~25.9 wt% yield of aromatic hydrocarbons such as toluene and xylenes were generated, a ~82.7 wt% yield of desirable iso-alkanes with a high C 5 –C 12 gasoline selectivity of 95.5% was obtained over Ru/C under 550 °C hydropyrolysis temperature and 300 °C hydrocracking temperature at 0.2 MPa H 2 . Further, the cascade hydropyrolysis and hydrocracking process also exhibited high adaptability and flexibility in upcycling single-use syringes, food packaging, and plastic bags, generating 79.1, 81.6, and 80.3 wt% yields of fuel range iso/n-alkanes, respectively. This catalytic cascade hydrotreating process provides an efficient and effective approach to convert pandemic-derived plastic waste into gasoline-range fuel products.

09 BIOMASS FUELS↗

Correlation between the critical viscosity and ash fusion temperatures of coal gasifier ashes

Coal gasification yields synthesis gas, an important intermediate in chemical manufacturing. It is also vital to the production of liquid fuels through the Fischer-Tropsch process and electricity in Integrated Gasification Combined Cycle power generation. Minerals naturally present in coal become molten in entrained-flow slagging gasifiers. Molten coal ash slag penetrates and dissolves refractory bricks, leading to costly plant shutdowns. The extent of coal ash slag penetration and refractory brick dissolution depends on the slag viscosity, the gasification temperature, and the composition of slag and bricks. We measured the viscosity of several synthetic coal ash slags with a high-temperature rotary viscometer and their ash fusion temperatures through optical image analysis. All measurements were made in a carbon monoxide-carbon dioxide reducing atmosphere that approximates coal gasification conditions. Empirical correlation models based on ash fusion temperatures were used to calculate critical viscosity temperatures based on the coal ash compositions. These values were then compared with those obtained from thermodynamic phase-transition models. An understanding of slag viscosity as a function of ash composition is important to reducing refractory wear in slagging coal gasifiers, which would help to reduce the cost and environmental impact of coal for chemical and electricity production.

01 COAL, LIGNITE, AND PEAT↗

Hybrid approaches for multiple-species stochastic reaction–diffusion models

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗

Decarbonization of the Chemical Industry Through Electrification: Barriers and Opportunities

The chemical industry is a major source of economic productivity and employment globally and among the top 3 industrial sources of greenhouse gas (GHG) emissions, along with steel and cement. As global demand for chemical products continues to grow, there is an urgency to develop and deploy sustainable chemical production pathways and to reconsider continued investment in current emission-intensive production technologies. This perspective describes the challenges and opportunities to decarbonize the chemical industry via electrification powered by low-carbon electricity supply, both in the near term and long term, and it discusses four technological pathways ranging from the more mature direct substitution of heat with electricity and use of hydrogen to technologically less mature, yet potentially more selective, approaches based on electrochemistry and plasma. Finally, we highlight the key elements of integrating an electrified industrial process with the power sector to leverage process flexibility to reduce energy costs of chemical production and provide valuable power grid support services. Unlocking such plant-to-grid coordination and the four electrification pathways has significant potential to facilitate rapid and deep decarbonization of the chemical industry sector.

chemical synthesis↗

Octahedral core–shell cuprous oxide/carbon with enhanced electrochemical activity and stability as anode for lithium ion batteries

Highlights: • Core–shell octahedral Cu{sub 2}O/C is prepared by a one-step method. • Carbon shell is amorphous and uniformly decorated at the Cu{sub 2}O octahedral core. • Core–shell Cu{sub 2}O/C exhibits markedly enhanced capability and reversibility. • Carbon shell provides fast ion/electron transfer channel. • Core–shell structure is stable during cycling. - Abstract: Core–shell Cu{sub 2}O/C octahedrons are synthesized by a simple hydrothermal method with the help of carbonization of glucose, which reduces Cu(II) to Cu(I) at low temperature and further forms carbon shell coating at high temperature. SEM and TEM images indicate that the carbon shell is amorphous with thickness of ∼20 nm wrapping the Cu{sub 2}O octahedral core perfectly. As anode of lithium ion batteries, the core–shell Cu{sub 2}O/C composite exhibits high and stable columbic efficiency (98%) as well as a reversible capacity of 400 mAh g{sup −1} after 80 cycles. The improved electrochemical performance is attributed to the novel core–shell structure, in which the carbon shell reduces the electrode polarization and promotes the charge transfer at active material/electrolyte interface, and also acts as a stabilizer to keep the octahedral structure integrity during discharge–charge processes.

36 MATERIALS SCIENCE↗