Laser processing as a tool for designing donor-substituted calcium manganite-based thermoelectrics
Not Available
Carreira, F. P.↗
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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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Specification of the near-Earth space environment with SHIELDS
Here, predicting variations in the near-Earth space environment that can lead to spacecraft damage and failure is one example of “space weather” and a big space physics challenge. A project recently funded through the Los Alamos National Laboratory (LANL) Directed Research and Development (LDRD) program aims at developing a new capability to understand, model, and predict Space Hazards Induced near Earth by Large Dynamic Storms, the SHIELDS framework. The project goals are to understand the dynamics of the surface charging environment (SCE), the hot (keV) electrons representing the source and seed populations for the radiation belts, on both macro- and micro-scale. Important physics questions related to particle injection and acceleration associated with magnetospheric storms and substorms, as well as plasma waves, are investigated. These challenging problems are addressed using a team of world-class experts in the fields of space science and computational plasma physics, and state-of-the-art models and computational facilities. A full two-way coupling of physics-based models across multiple scales, including a global MHD (BATS-R-US) embedding a particle-in-cell (iPIC3D) and an inner magnetosphere (RAM-SCB) codes, is achieved. New data assimilation techniques employing in situ satellite data are developed; these provide an order of magnitude improvement in the accuracy in the simulation of the SCE. SHIELDS also includes a post-processing tool designed to calculate the surface charging for specific spacecraft geometry using the Curvilinear Particle-In-Cell (CPIC) code that can be used for reanalysis of satellite failures or for satellite design.
54 ENVIRONMENTAL SCIENCES↗
Multi-frequency progressive refinement for learned inverse scattering
Interpreting scattered acoustic and electromagnetic wave patterns is a computational task that enables remote imaging in a number of important applications, including medical imaging, geophysical exploration, sonar and radar detection, and nondestructive testing of materials. However, accurately and stably recovering an inhomogeneous medium from far-field scattered wave measurements is a computationally difficult problem, due to the nonlinear and non-local nature of the forward scattering process. We design a neural network, called Multi-Frequency Inverse Scattering Network (MFISNet), and a training method to approximate the inverse map from far-field scattered wave measurements at multiple frequencies. We consider three variants of MFISNet, with the strongest performing variant inspired by the recursive linearization method — a commonly used technique for stably inverting scattered wavefield data — that progressively refines the estimate with higher frequency content. MFISNet outperforms past methods in regimes with high-contrast, heterogeneous large objects, and inhomogeneous unknown backgrounds.
97 MATHEMATICS AND COMPUTING↗
Synthesis of 5-hydroxymethylfurfural and furfural in 1,4-dioxane versus acetone: Comparing reaction performance and solvent recyclability parameters
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Process for Capturing CO2 from the Atmosphere
Not Available
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Dynamically preferred state with strong electronic fluctuations from electrochemical synthesis of sodium manganate
Electrochemical (de)intercalation is a delicate method to precisely control the alkaline ion composition in alkaline transition metal oxides. Because of complicated interactions, metal charge ordering patterns can form spontaneously at special fractional alkaline compositions and orderings. In this study, we show that this elegant electrochemical process can create dynamically preferred structures in an anharmonic energy landscape that conventional syntheses and computations can rarely visit. Specifically, electrochemically prepared Na 1/2 MnO 2 ordering exhibits abnormal structure distortions, charge orderings, and dynamical activities. Strong magnetic fluctuations and lattice dynamics are observed in an unusually wide temperature range in Na 1/2 MnO 2 , which distinguishes it from all other Na x MnO 2 at higher or lower Na compositions. The results emphasize the unique opportunity of using electrochemical processes to design and create novel quantum states with strongly coupled and mutually enhanced electronic and lattice fluctuations, likely through a special dynamic charge flux functional, as suggested by our computational investigations.
25 ENERGY STORAGE↗
Compositionally complex perovskite oxides: Discovering a new class of solid electrolytes with interface-enabled conductivity improvements
Compositionally complex ceramics (CCCs), including high-entropy ceramics, offer a vast, unexplored compositional space for materials discovery. Herein, we propose and demonstrate strategies for tailoring CCCs via a combination of non-equimolar compositional designs and control of grain boundaries (GBs) and microstructures. Using oxide solid electrolytes for all-solid-state batteries as an example, we have discovered a class of compositionally complex perovskite oxides (CCPOs) with improved lithium ionic conductivities beyond the limit of conventional doping. For example, we demonstrate that the ionic conductivity can be improved by >60% in (Li 0.375 Sr 0.4375 )(Ta 0.375 Nb 0.375 Zr 0.125 Hf 0.125 )O 3-δ compared with the (Li 0.375 Sr 0.4375 )(Ta 0.75 Zr 0.25 )O 3-δ (LSTZ) baseline. Furthermore, the ionic conductivity can be improved by another >70% via quenching, achieving >270% of the LSTZ. Notably, we demonstrate GB-enabled conductivity improvements via both promoting grain growth and altering GB structures through compositional designs and processing. In a broader perspective, this work suggests new routes for discovering and tailoring CCCs for energy storage and many other applications.
36 MATERIALS SCIENCE↗
Disentangling the gap between pure and mixed-gas performance of thin film composite membranes through improved cell design and testing methods
Testing thin film composite (TFC) membrane coupons at low stage-cuts (≤5%) in a sweep-gas permeation system is a common practice to obtain mixed-gas separation properties for benchmarking performance and making scale-up decisions. However, even under these idealized conditions, mixed-gas permeance and selectivity can be more than 30% lower than their pure-gas values, partially due to concentration polarization, an effect that typically intensifies with increased membrane permeance. This study investigates the effect of cell design on mixed-gas testing using PolyActive TM TFC membranes with pure-gas CO 2 permeance of 1700 – 3100 gas permeance unit (GPU), covering the permeance range of most state-of-the-art CO 2 /N 2 separation membranes. Here, we designed and 3D-printed a counter-current permeation cell with enhanced feed and sweep flow efficiency, resulting in a 33 – 41% increase in mixed-gas CO 2 permeance compared to traditional permeation cells. Furthermore, we compared sweep-gas and vacuum permeation methods using traditional permeation cells, revealing that the latter delivers 41% higher mixed-gas CO 2 permeance, because vacuuming effectively minimizes the downstream concentration polarization. These findings highlight the importance of cell design and permeation apparatus selection in lab-scale mixed-gas testing, with strong implications for module design and process optimization at the industrial scale.
mixed gas performance↗
Analytical models of the strength and ductility of CNT reinforced metal matrix nano composites under elevated temperatures
Carbon nanotubes (CNTs) can greatly enhance the strength of metal matrix composites while resulting in ductility loss. This strength-ductility tradeoff dilemma always confines the development of material design and real-life applications. Here in this work, a temperature dependent strengthening analytical model is proposed for CNT reinforced metal matrix composites which considers three common strengthening mechanisms: Orowan looping effect, thermal expansion mismatch effect, and load bearing effect. The proposed model can predict composite material strength with different volume fractions of CNTs and under different temperatures. Combining the strengthening model with the stress based modified Mohr-Coulomb (sMMC) ductile fracture model, a ductility analytical model is then derived. This ductility analytical model includes the influences of temperature, multi-axial stress loading conditions, as well as the aforementioned three strengthening mechanisms. A good agreement has been achieved between literature published experimental data and analytical predictions for both composite material strength and ductility loss. The proposed two analytical models can provide a straightforward way to study the strength-ductility relationship for CNT reinforced metal matrix composites over a wide range of temperatures and different stress states, and then provide guidance on new material design and processing.
36 MATERIALS SCIENCE↗
Rational synthesis of high-performance Ni-rich layered oxide cathode enabled via probing solid-state lithiation evolution
Lithium (Li)-ion batteries using nickel (Ni)-rich layered oxide cathode have been pursued with interest due to high practical energy density. A fundamental understanding of the reaction pathways and structural evolution of the solid-phase synthesis of these materials is crucial for their rational design and process development for mass production. In this work, structural evolution during solid-state synthesis was traced via in situ technique, with a particular emphasis on the lithiation reaction and migration of transition metal (TM) ions. The sintering process is governed by the competitive relationship of decomposition and lithiation reactions, which can be regulated through temperature windows. Controlling the melting point of the Li sources, as well as their affinity to cathode precursors, is highly desired to maintain the layered ordering of TM ions throughout the whole synthesis process, which simplifies the manufacturing process and improves the quality of the manufactured cathode material.
25 ENERGY STORAGE↗
Advanced low-beta cavity development for proton and ion accelerators
Recent developments in designing and processing low-beta superconducting cavities at Argonne National Laboratory are very encouraging for future applications requiring compact proton and ion accelerators. One of the major benefits of these accelerating structures is achieving real-estate accelerating gradients greater than 3 MV/m very efficiently either continuously or for long-duty cycle operation (>1%). The technology has been implemented in low-beta accelerator cryomodules for the Argonne ATLAS heavy-ion linac where the cryomodules are required to have real-estate gradients of more than 3 MV/m. In offline testing low-beta cavities with even higher gradients have already been achieved. This paper will review this work where we have achieved surface fields greater than 166 mT magnetic and 117 MV/m electric in a 72 MHz quarter-wave resonator optimized for beta = 0.077 ions.
Heavy Ion Accelerators↗
Improving Thermal Model Prediction Through Statistical Analysis of Irradiation and Post-Irradiation Data from AGR Experiments
As part of the High Temperature Reactors (HTR) R&D program, a series of irradiation tests, designated as Advanced Gas-cooled Reactor (AGR), have been defined to support development and qualification of fuel design, fabrication process, and fuel performance under normal operation and accident conditions. The AGR tests employ fuel compacts placed in a graphite cylinder shrouded by a steel capsule and instrumented with thermocouples (TC) embedded in graphite blocks enabling temperature control. While not possible to obtain by direct measurements in the tests, crucial fuel conditions (e.g., temperature, neutron fast fluence, and burnup) are calculated using core physics and thermal modeling codes. This paper is focused on AGR test fuel temperature predicted by the ABAQUS code's finite element-based thermal models. The work follows up on a previous study, in which several statistical analysis methods were adapted, implemented in the NGNP Data Management and Analysis System (NDMAS), and applied for qualification of AGR-1 thermocouple data. Abnormal trends in measured data revealed by the statistical analysis are traced to either measuring instrument deterioration or physical mechanisms in capsules that may have shifted the system thermal response. The main thrust of this work is to exploit the variety of data obtained in irradiation and post-irradiation examination (PIE) for assessment of modeling assumptions. As an example, the uneven reduction of the control gas gap in Capsule 5 found in the capsule metrology measurements in PIE helps identify mechanisms other than TC drift causing the decrease in TC readings. This suggests a more physics-based modification of the thermal model that leads to a better fit with experimental data, thus reducing model uncertainty and increasing confidence in the calculated fuel temperatures of the AGR-1 test.
99 GENERAL AND MISCELLANEOUS↗
Comparing the Economics of Metal Additive Manufacturing Processes for Micro-scale Plate Reactors in the Chemical Process Industry
Not Available
36 MATERIALS SCIENCE↗
A simple model for short-range ordering kinetics in multi-principal element alloys
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We present a simplified isothermal concentration-wave (CW) model to estimate an effective relaxation time of SRO formation. Estimates from the CW model agree to within a factor of five with relaxation times obtained from kinetic Monte Carlo (kMC) simulations when above the highest ordering instability temperature. Further, the advantage of the CW model is that it only requires mobility and thermodynamic parameters, which are readily obtained from alloy mobility databases and Metropolis Monte Carlo simulations, respectively. The simple parameterization of the CW model and its analytical nature makes it an attractive tool for the design of processing conditions to promote or suppress SRO in multicomponent alloys.
36 MATERIALS SCIENCE↗
Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors
In this study, we introduce two thiophene-phenylene-thiophene (TPT) polymers designed to leverage noncovalent intramolecular interactions to regulate main-chain conformation and enhance solid-state ordering. By incorporating unsubstituted thiophene (T) or bithiophene (2T) units, we reveal striking divergence in the thermal, morphological, and optoelectronic properties of the resulting films, facilitated by these noncovalent interactions. Using a combination of computational and experimental approaches, we show that annealing yields remarkably different polymer conformations and, consequently, charge transport properties. TPT-T undergoes a significant structural transformation, adopting a more planar backbone conformation and a highly crystalline, edge-on molecular orientation. In contrast, the introduction of a single additional thiophene unit in TPT-2T leads to a more isotropic molecular orientation with a slight preference for face-on alignment, resulting in a heterogeneous film structure that hinders charge transport despite achieving tighter molecular packing. Remarkably, despite being composed of achiral components, TPT-2T develops chirality upon annealing, indicating the formation of a helical conformation. Organic field-effect transistor measurements reveal that the well-ordered alignment in annealed TPT-T films results in higher charge carrier mobility and a narrower distribution of mobility values than in TPT-2T. These findings provide critical insights into the structure−property relationships of conjugated polymers, offering guidance for optimizing molecular design and processing strategies for highperformance organic electronic materials.
36 MATERIALS SCIENCE↗
Theoretical Insights on the Fragmentation of Cellulosic Oligomers to Form Hydroxyacetone and Hydroxyacetaldehyde
The presence of heavy unknown oligomeric sugar products in bio-oil is evidenced in experimental results reported in the literature. In this paper, we study the fragmentation reactions yielding acetol and glycolaldehyde from oligomeric sugars following previous work on dehydration reactions to propose structures of these oligomers. Acetol and glycolaldehyde are primary products of cellulose fast pyrolysis but the fragmentation reaction mechanism of these compounds from oligomers merits further study. The density functional theory (DFT) approach was employed to study this reaction. Results revealed that acetol and glycolaldehyde fragments are favorably removed from the non-reducing end based on their thermodynamic stabilities. Theoretical FTIR and NMR spectra were calculated to aid in understanding the structures of the oligomeric sugars. Also, the thermodynamics and physical properties of these compounds were estimated using the Group Contribution Method (GCM). In conclusion, these properties are essential in the design of processing technologies and the upgrading of products.
10 SYNTHETIC FUELS↗
Examining and Modeling Oxygen Uncoupling Kinetics of Cu-Based Oxygen Carriers for Chemical Looping with Oxygen Uncoupling (CLOU) in a Drop Tube Fluidized Bed Reactor
Chemical looping combustion with oxygen uncoupling (CLOU) is a promising carbon capture and storage (CCS) technology for conversion of gaseous and solid hydrocarbon fuels where the release of gaseous O 2 from an oxygen carrier is favored at high temperature and low O 2 partial pressure. One promising CLOU material is the copper oxide redox system (CuO–Cu 2 O). The primary objective of this study was to examine the use of a drop tube fluidized bed reactor (DT-FBR) for evaluating the kinetics of oxygen uncoupling with Cu-based oxygen carriers. Appropriate rate expressions from redox experiments are needed to model and scale up CLOU systems. Additionally, the determined oxygen uncoupling kinetic parameters were validated using a computational fluid dynamic model. Two oxygen carriers consisting of 20 wt % CuO/Al 2 O 3 and 9 wt % CuO/Al 2 O 3 were prepared by physical mixing. A third oxygen carrier sample was prepared at 9 wt % CuO/Al 2 O 3 by incipient wetness impregnation. The reaction rates of the copper oxide redox system are strongly dependent on thermodynamic effects of the oxygen partial pressure relative to the equilibrium oxygen partial pressure. The results presented in this paper offer an alternative and simplified kinetic analysis compared to that traditionally presented in the literature for the thermal reduction of copper oxide or other CLOU oxygen carriers. The reactor system used in this study allows for operating parameters to be adjusted, minimizing thermodynamic and mass transfer limitations, which eliminates the need for more complex kinetic/thermodynamic reaction models. The reaction kinetics measured in this study is compared based on the preparation method and the CuO weight percent loading. These results may aid in the development of CLOU technologies during reactor design and process modeling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?
The wettability of a polymer surface–related to its hydrophobicity or tendency to repel water–can be crucial for determining its utility, such as for a coating or a purification membrane. While wettability is commonly associated with the macroscopic measurement of a contact angle between surface, water, and air, the molecular physics that underlie these macroscopic observations are not fully known, and anticipating relative behavior of different polymers is challenging. To address this gap in molecular-level understanding, we use molecular dynamics simulations to investigate and contrast interactions of water with six chemically distinct polymers: polytetrafluoroethylene, polyethylene, polyvinyl chloride, poly(methyl methacrylate), Nylon 66, and polyvinyl alcohol. We show that several prospective quantitative metrics for hydrophobicity agree well with experimental contact angles. Moreover, the behavior of water in proximity to these polymer surfaces can be distinguished with analysis of interfacial water dynamics, extent of hydrogen bonding, and molecular orientation–even when macroscopic measures of hydrophobicity are similar. The predominant factor dictating wettability is found to be the extent of hydrogen bonding between polymer and water, but the precise manifestation of hydrogen bonding and its impact on surface-water structure varies. In the absence of hydrogen bonding, other molecular interactions and polymer mechanics control hydrophobic ordering. Furthermore, these results provide new insights into how polymer chemistry specifically impacts water-polymer interactions and translates to surface hydrophobicity. Such factors may facilitate the design or processing of polymer surfaces to achieve targeted wetting behavior, and presented analyses can be useful in studying the interfacial physics of other systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗