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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

From Defects to Degradation: A Mechanistic Understanding of Degradation in Perovskite Solar Cell Devices and Modules

Metal halide perovskite solar cells (PSCs) have risen in efficiency from just 3.81% in 2009 to over 25.2% today. While metal halide perovskites have excelled in efficiency, advances in stability are significantly more complex and have progressed more slowly. The advance of efficiency, which is readily measured, over stability, which can require literally thousands of hours to demonstrate, is to be expected given the rapid rate of innovation in the field. In the face of changing absorber composition, synthetic approaches, and device stack components it is necessary to understand basic material properties to rationalize how to enable stability in devices. In this article the aim is to present an in-depth review of the current understanding of metal halide perovskite devices and module stability by focusing on what is known retarding intrinsic and extrinsic degradation mechanisms at the material, device, and module level. Once these considerations are presented the discussion then moves to connecting different degradation mechanisms to stresses anticipated in operation and how they can impact efficiency of cells and ultimately modules over time.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ultrafast Intercalation Enabled by Strong Solvent–Host Interactions: Understanding Solvent Effect at the Atomic Level

Abstract Solvents play an essential role in many areas of chemistry and is the cornerstone of understanding reactivity in solution‐phase reactions. Solvent effects have been widely observed in intercalation reactions; however, understanding of the influence of solvents on the thermodynamics and kinetics remains largely elusive in intercalation chemistry. Now, the solvent‐dependent kinetics of ferrocene intercalation into a layered vanadyl phosphate (VOPO 4 ⋅2 H 2 O) host is presented, with a special focus on primary alcohols. From methanol to 1‐hexnaol, the intercalation rate peaks in 1‐propanol (80 times faster than the slowest case in methanol). Similar kinetics of exfoliation are also found in these solvents without ferrocene. The correlation between intercalation and exfoliation is understood at atomic level by DFT calculations, which reveal the role of pre‐intercalated solvent molecules play in intralayer interactions, interlayer expansion, and layer sliding.

Zhu, Yue↗
DOE OSTI2019

Ultrafast Intercalation Enabled by Strong Solvent–Host Interactions: Understanding Solvent Effect at the Atomic Level

Solvents play an essential role in many areas of chemistry and is the cornerstone of understanding reactivity in solution-phase reactions. Solvent effects have been widely observed in intercalation reactions; however, understanding of the influence of solvents on the thermodynamics and kinetics remains largely elusive in intercalation chemistry. Now, the solvent-dependent kinetics of ferrocene intercalation into a layered vanadyl phosphate (VOPO 4 ∙2 H 2 O) host is presented, with a special focus on primary alcohols. From methanol to 1-hexnaol, the intercalation rate peaks in 1-propanol (80 times faster than the slowest case in methanol). Similar kinetics of exfoliation are also found in these solvents without ferrocene. Here, the correlation between intercalation and exfoliation is understood at atomic level by DFT calculations, which reveal the role of pre-intercalated solvent molecules play in intralayer interactions, interlayer expansion, and layer sliding.

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

Understanding the Active Site Structures and Achieving Catalytic Activity Tuning of Atomically Dispersed FeN 4 Sites for Oxygen Reduction Reaction

Atomically dispersed Fe–—N—C catalysts with high oxygen reduction reaction (ORR) activity have attracted great attention since the last decade. Due to comparable ORR activity and low material cost, they are promising platinum group metal (PGM)-free catalysts that can replace the commercialized Pt/C materials; furthermore, it can facilitate the efficiency of the fuel cell technologies and mitigate dependence on fossil fuels. Great advancements have been made to experimentally optimize the synthesis approach of the Fe–—N—C catalysts, enhance the ORR activity, and improve the catalyst stability. Similarly, recent theoretical studies also provide enriched understanding of the active site structures, properties, and reaction mechanisms. In this review, discussions are made upon utilizing combined experimental and computational spectroscopy to reveal the active site structures, employing mechanistic studies to investigate reaction thermodynamics and kinetics, as well as developing scaling relationships to assist the design and development of future PGM-free catalyst materials. Furthermore, recent advances in studying Fe–—N—C catalysts utilizing electrified surface models and explicit solvation models are also discussed. Not only can these aspects improve the accuracy of theoretical simulation and predictions but also deepen the understanding of the catalyst properties and reaction mechanisms under the effect of surface charges and solvent molecules.

Fe single-atom catalysts↗
DOE OSTI2022

Can machine learning accelerate process understanding and decision‐relevant predictions of river water quality?

Abstract The global decline of water quality in rivers and streams has resulted in a pressing need to design new watershed management strategies. Water quality can be affected by multiple stressors including population growth, land use change, global warming, and extreme events, with repercussions on human and ecosystem health. A scientific understanding of factors affecting riverine water quality and predictions at local to regional scales, and at sub‐daily to decadal timescales are needed for optimal management of watersheds and river basins. Here, we discuss how machine learning (ML) can enable development of more accurate, computationally tractable, and scalable models for analysis and predictions of river water quality. We review relevant state‐of‐the art applications of ML for water quality models and discuss opportunities to improve the use of ML with emerging computational and mathematical methods for model selection, hyperparameter optimization, incorporating process knowledge into ML models, improving explainablity, uncertainty quantification, and model‐data integration. We then present considerations for using ML to address water quality problems given their scale and complexity, available data and computational resources, and stakeholder needs. When combined with decades of process understanding, interdisciplinary advances in knowledge‐guided ML, information theory, data integration, and analytics can help address fundamental science questions and enable decision‐relevant predictions of riverine water quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Atomic understanding of structural deformations upon ablation of graphene

We investigate the atomic rearrangement in graphene under femtosecond pulse illumination with reactive molecular dynamics simulations and compare with ultra-fast laser ablation experiments. To model the impact of the laser pulse irradiation, heat is locally applied to a selected area of the graphene layer and the resulting structural deformation is simulated as a function of time, providing a detailed understanding of the bond breaking process under laser illumination and subsequent re-equilibration afterAQ3 the pulse is turned off. Analysis of the atomic dynamics indicates that the types of defects formed depend on the pulse energy and exposure duration. By varying the exposed area, we determine that the shape of the ablated area is not only a function of the pulse energy, but also of the beam spot size and pulse repetition. Furthermore, we apply a machine learning approach to extrapolate our simulated data to experimental length scales and reproduce the trends in ablated area as a function of temperature. Furthermore, our study provides a first step towards understanding the design parameters for graphene nano-patterning.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Spatial analysis of cell patterning to aid genetic and phenotypic understanding of grass stomatal density: A case study in maize

Biological processes involve complex hierarchies where composite traits result from multiple component traits. However, holistically understanding of how sets of component traits interact to underpin genotype-to-phenotype relationships is generally lacking. Stomatal density (SD) is a tractable model system for exploring how high-throughput phenotyping (HTP) data could be exploited by a new spatial analysis approach to better understand a developmentally and functionally important trait. SD is a composite trait, resulting from various components related to cell identity and size, which are themselves governed by a series of spatio-developmental processes. Data from 192 recombinant inbred lines of maize [Zea mays (L.)] were analyzed by a new stomatal patterning phenotype (SPP) to (1) describe the average spatial probability distribution of the nearest neighboring stomata; (2) derive a core set of component traits related to cell size, cell packing, and positional probabilities; (3) build a structural equation model of component traits underlying SD; and (4) identify stomatal patterning quantitative trait loci (QTL). The core set of SPP-derived traits explained 74% of the variation in SD. Analyzing SPP component traits allowed some loci previously identified as generic SD QTL to be recognized as specific to lateral versus longitudinal elements of stomatal patterning. Therefore, this study highlights how novel insights can be gained by decomposing a composite trait (e.g., SD) into a set of component traits that were present in HTP data but not previously exploited.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Understanding the vertical structure of potential vorticity in tropical depressions

Here, potential vorticity (PV) has been used to understand the intensification and motion of a variety of tropical vortices. In this work, atmospheric reanalyses and idealized models are used to understand how the vertical structures of moist convective heating and adiabatic advection jointly shape the vertical structures of PV in tropical depressions. Observationally based estimates reveal a top-heavy PV structure in tropical depressions, contrasting with bottom-heavy structures of absolute vorticity and diabatic PV generation. These distinct vertical structures are reproduced in an axisymmetric model which employs the weak temperature gradient approximation for conceptual simplicity and is forced by stratiform and deep convective heating. When provided in isolation, the stratiform and deep convective heatings produce PV maxima at 500 hPa and near the surface, respectively. When these two heatings are applied simultaneously, interactions between the stratiform and deep convective modes enhance the adiabatic advective tendencies produced by the transverse circulation, making the PV distribution more top-heavy. In the lower and middle troposphere, radial advection also greatly reduces the radius of the PV structure relative to that of the imposed heating, consistent with structures in observed tropical depressions; the implications of these differences in radial structures for using the flux form of the relevant conservation equations (e.g. for PV substance or absolute vorticity) are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Topochemical Understanding of Lignin Distribution During Hydrothermal Flowthrough Pretreatment

Changes in surface properties during biomass pretreatments are important parameters to understand and engineer biological biomass conversion processes. In particular, different influences on the surface of biomass are expected between flowthrough and batch pretreatments. In this paper, for a better understanding of biomass surface changes by hydrothermal flowthrough pretreatment, the mechanism by which the surface of biomass is altered in terms of cellulose and lignin was investigated using time-of-flight secondary ion mass spectrometry (ToF-SIMS) and compared with the bulk chemical composition and the results from scanning electron microscope (SEM). ToF-SIMS analysis results provide semi-quantitative information of cellulose and lignin and support the other observation from SEM and bulk compositional analyses. In brief, more lignin was observed on the surface of biomass at the early stage hydrothermal pretreatment, while the lignin mainly located at the cell corners was reduced by extended pretreatment time. Finally, unlike batch pretreatment, pseudo-lignin formation was not observed on the poplar surface during the flowthrough process.

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

Understanding the Role of Zinc Hydroxide Sulfate and its Analogues in Mildly Acidic Aqueous Zinc Batteries: A Review

Abstract Mildly acidic aqueous zinc batteries (AZBs) have attracted tremendous attention for grid storage applications with the expectation to tackle the issues of Li‐ion batteries on high cost and poor safety. However, the performance, particularly energy density and cycle stability of AZBs are still unsatisfactory when compared with LIBs. To help the development of AZBs, a lot of effort have been made to understand the battery reaction mechanisms and precedent microscopic and spectroscopic analyses have shown flake‐like large particles of zinc hydroxide sulfate (ZHS) and its analogues formed on the surfaces of cathodes and anodes in sulfate and other electrolyte systems during cycling. However, because of the complexity of the thermodynamics and kinetics of aqueous reactions to understand different battery conditions, controversies still exist. This article will review the roles of ZHS discussed in recent representative references aiming to shine light on the fundamental mechanisms of AZBs and pave ways to further improve the battery performance.

25 ENERGY STORAGE↗
DOE OSTI2025

Understanding the Effects of Inhomogeneities at the Back Interface of CdTe‐Based Solar Cells Using 2D Modeling

One-dimensional modeling cannot capture lateral inhomogeneities in CdTe-based devices. Here, we use 2D modeling to investigate the role of varying energetics at the back interface. We consider improvements in the back interface layer (BIL) through either reducing back surface recombination velocity (BSRV) or decreasing the downward band bending near the back interface. We show that when the BSRV is reduced, but strong downward band bending remains, there is no change in the device performance until the BSRV of 90% of the back interface is improved by the BIL. On the other hand, any coverage with a BIL that improves band bending results in device improvements. We use band bending, back interface recombination current densities, and voltage dependent current flow through the device to understand these improvements. The modeling shows that lateral flow of carriers greatly affects device performance, which is not captured in parallel diode modeling, and demonstrates improved understanding with 2D modeling.

2D modelling↗
DOE OSTI2019

XScan: An Integrated Tool for Understanding Open Source Community-Based Scientific Code

Many scientific communities have adopted community-based models that integrate multiple components to simulate whole system dynamics. The community software projects’ complexity, stems from the integration of multiple individual software components that were developed under different application requirements and various machine architectures, has become a challenge for effective software system understanding and continuous software development. The paper presents an integrated software toolkit called X-ray Software Scanner (in abbreviation, XScan) for a better understanding of large-scale community-based scientific codes. Our software tool provides support to quickly summarize the overall information of scientific codes, including the number of lines of code, programming languages, external library dependencies, as well as architecture-dependent parallel software features. The XScan toolkit also realizes a static software analysis component to collect detailed structural information and provides an interactive visualization and analysis of the functions. We use a large-scale community-based Earth System Model to demonstrate the workflow, functions and visualization of the toolkit. We also discuss the application of advanced graph analytics techniques to assist software modular design and component refactoring.

Zheng, Weijian↗
DOE OSTI2021

Understanding the local structure of disordered carbons from cellulose and lignin

An electron microscopy investigation was performed to understand the relationship between the microstructure and properties of carbonized cellulose and lignin (softwood kraft lignin) relative to the structure of the original biomass components. Structure details at micro- and molecular levels were investigated by scanning transmission electron microscopy. Atomic-resolution images revealed the presence of random disordered carbon in carbonized cellulose (C-CNC) and of large domains of well-ordered carbon with graphite sheet structure in carbonized lignin (C-Lignin). These structural differences explain why C-CNC exhibits higher surface area and porosity than C-Lignin. The presence of certain well-ordered carbon in carbonized lignin indicates some of the carbon in lignin are graphitized with heat treatment temperature up to 950 °C. This result is encouraging for future endeavors of attaining acceptable modulus of carbon fiber from lignin given suitable modifications to the chemistry and structure of lignin. The results of this research contribute to an improved understanding of the carbonization mechanism of the key cellulose and lignin components of biomass materials.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Review: “Jacob’s Zoo”—how using Jacob’s method for aquifer testing leads to more intuitive understanding of aquifer characteristics

The interpretation of aquifer responses to pumping tests is an important tool for assessing aquifer geometry and properties, which are critical in the assessment of water resources or in environmental remediation. However, the responses of aquifers, measured by time-drawdown relationships in monitoring wells, are nonunique solutions that are affected by many factors. Jacob's Zoo is a collection of graphical interpretations that allows students and practitioners to develop an intuitive feel for how natural hydrogeological systems work, and develop a set of skills that provide a better understanding of aquifer properties much beyond interpretation of pumping tests. Jacob's Zoo, based on the work of Jacob (1950), fosters a deeper understanding, although few practitioners realize the full utility of the method. Jacob CE (1950) Flow of groundwater, In: Rouse H (ed) Engineering Hydraulics, Wiley, New York. P 321-386.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Exploring Fission–Fusion Synergies to Accelerate Compatibility Understanding

To address the significant commercial interest in fusion energy, it will be necessary to accelerate the compatibility research associated with liquid breeders including Li, eutectic Pb–Li and LiF-BeF 2 (FLiBe) molten salt. Particularly for FLiBe, compatibility understanding is limited especially for fusion relevant materials such as reduced activation ferritic-martensitic steels, SiC and V alloys. The historical knowledge associated with molten salt reactors (MSRs) and recent work to commercialize MSRs can benefit fusion research. Recent experimental and modeling work has improved understanding and this knowledge can be applied to fusion relevant materials. For liquid metals (LMs), the comparisons to Li and Pb–Li are less direct but nevertheless can help guide the pathway toward commercialization. For Pb–Li, Al-rich coatings have been shown to inhibit dissolution and potentially increase operating temperatures. For commercialization, the experience with sensors and on-line cleanup can help guide future developments. Thus, it is worth considering the potential for fission-related research with LMs and molten salts to help accelerate fusion research.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rapidly Changing Range Limits in a Warming World: Critical Data Limitations and Knowledge Gaps for Advancing Understanding of Mangrove Range Dynamics in the Southeastern USA

Climate change is altering species’ range limits and transforming ecosystems. For example, warming temperatures are leading to the range expansion of tropical, cold-sensitive species at the expense of their cold-tolerant counterparts. In some temperate and subtropical coastal wetlands, warming winters are enabling mangrove forest encroachment into salt marsh, which is a major regime shift that has significant ecological and societal ramifications. Here, we synthesized existing data and expert knowledge to assess the distribution of mangroves near rapidly changing range limits in the southeastern USA. We used expert elicitation to identify data limitations and highlight knowledge gaps for advancing understanding of past, current, and future range dynamics. Mangroves near poleward range limits are often shorter, wider, and more shrublike compared to their tropical counterparts that grow as tall forests in freeze-free, resource-rich environments. The northern range limits of mangroves in the southeastern USA are particularly dynamic and climate sensitive due to abundance of suitable coastal wetland habitat and the exposure of mangroves to winter temperature extremes that are much colder than comparable range limits on other continents. Thus, there is need for methodological refinements and improved spatiotemporal data regarding changes in mangrove structure and abundance near northern range limits in the southeastern USA. Advancing understanding of rapidly changing range limits is critical for foundation plant species such as mangroves, as it provides a basis for anticipating and preparing for the cascading effects of climate-induced species redistribution on ecosystems and the human communities that depend on their ecosystem services.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Understanding the Reaction Mechanism of Lithium–Sulfur Batteries by In Situ/Operando X-ray Absorption Spectroscopy

Because of the high theoretical energy density of 2600Whkg -1 , lithium–sulfur (Li–S) batteries are regarded as one of the most promising energy storage technologies to meet the increasing requirement from personal devices to automobiles. However, the practical application of Li–S batteries is still challenging due to technical obstacles, such as low sulfur utilization and poor lifetime. Therefore, understanding the electrode reaction mechanism is of critical importance to further improve the battery performance and lifetime. Here, we review recent progress in the application of in situ and operando X-ray absorption spectroscopy in characterizing Li–S batteries. In this paper, we discuss in detail how this advanced technique helps researchers understand the redox process of the electrode materials as well as the influence of polymer binder and electrolyte additive on the polysulfide shuttle effect, which provide valuable information for designing better Li–S batteries. A general conclusion and critical further research directions are also provided at the end.

25 ENERGY STORAGE↗
DOE OSTI2021

Towards understanding the formation of internal fragments generated by collisionally activated dissociation for top-down mass spectrometry

Top-down mass spectrometry (TD-MS) generates fragment ions that returns information on the polypeptide amino acid sequence. In addition to terminal fragments, internal fragments that result from multiple cleavage events can also be formed. Traditionally, internal fragments are largely ignored due to a lack of available software to reliably assign them, mainly caused by a poor understanding of their formation mechanism. To accurately assign internal fragments, their formation process needs to be better understood. Here we applied a statistical method to compare fragmentation patterns of internal and terminal fragments of peptides and proteins generated by collisionally activated dissociation (CAD). Internal fragments share similar fragmentation propensities with terminal fragments (e.g., enhanced cleavages N-terminal to proline and C-terminal to acidic residues), suggesting that their formation follows conventional CAD pathways. Internal fragments should be generated by subsequent cleavages of terminal fragments and their formation can be explained by the well-known mobile proton model. Additionally, internal fragments can be coupled with terminal fragments to form complementary product ions that span the entire protein sequence. These enhance our understanding of internal fragment formation and can help improve sequencing algorithms to accurately assign internal fragments, which will ultimately lead to more efficient and comprehensive TD-MS analysis of proteins and proteoforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗