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At least 1,009 records · Page 56

Launch Alaska Transportation and Energy Accelerator (LATEA)

The Launch Alaska Transportation and Energy Accelerator (LATEA), funded through the U.S. Department of Energy Office of Technology Commercialization’s Energy Program for Innovation Clusters (EPIC),advanced deployment of innovative and efficient transportation and energy technology in Alaska from October 2021 through June 2025. The project was designed to leverage Launch Alaska’s accelerator model to identify, recruit, and support transportation technology companies with novel solutions to market needs while building the stakeholder networks, demonstration opportunities, and institutional capacity necessary to accelerate commercialization in one of the most challenging operating environments in the United States.

08 HYDROGEN↗

An economic analysis of the role of materials, system engineering, and performance in electrochemical carbon dioxide conversion to formate

The development of technologies that utilize carbon dioxide is important to mitigating climate change. The electrochemical reduction of carbon dioxide is one technology that can utilize greenhouse gasses that would be otherwise be emitted to the atmosphere by producing chemicals and fuels from carbon dioxide and electricity. Significant progress has been made in the experimental performance of carbon dioxide reduction systems with novel catalyst designs, new materials, and systems engineering; however, no work has linked such changes in stack design and materials to capital costs for the stack itself. In this study, we present an analysis that accounts for and analyzes the impacts of alternative materials and system architectures on manufactured costs of carbon dioxide reduction stacks, thus providing a framework to understand exactly how these advances impact the at-scale capital costs of these systems. Specifically, we consider the impact that the addition of a catholyte buffer layer has on an electrolyzer reducing carbon dioxide to formate, finding that the cost of manufacturing this part only increases stack costs by about $30/m 2 at high manufacturing rates, while previous work finds that this part improves system performance. This work shows that the links between system performance, materials, and costs are nonlinear, and that achieving low-cost scalability requires optimization of not just performance parameters but also the use of low-cost and highly scalable materials. These results bridge experimental and techno-economic analysis of processes for carbon dioxide reduction, informing researchers by providing a quantifiable estimate of the impact of advances in electrochemical carbon dioxide reduction technology on manufactured stack capital costs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Recent progress in the synthesis of advanced biofuel and bioproducts

Energy is one of the most complex fields of study and an issue that influences nearly every aspect of modern life. Over the past century, combustion of fossil fuels, particularly in the transportation sector, has been the dominant form of energy release. Refining of petroleum and natural gas into liquid transportation fuels is also the centerpiece of the modern chemical industry used to produce materials, solvents, and other consumer goods. In the face of global climate change, the world is searching for alternative, sustainable means of producing energy carriers and chemical building blocks. The use of biofuels in engines predates modern refinery optimization and today represents a small but significant fraction of liquid transportation fuels burnt each year. Similarly, white biotechnology has been used to produce many natural products through fermentation. The evolution of recombinant DNA technology into modern synthetic biology has expanded the scope of biofuels and bioproducts that can be made by biocatalysts. Furthermore, this opinion examines the current trends in this research space, highlighting the substantial growth in computational tools and the growing influence of renewable electricity in the design of metabolic engineering strategies. In short, advanced biofuel and bioproduct synthesis remains a vibrant and critically important field of study whose focus is shifting away from the conversion of lignocellulosic biomass toward a broader consideration of how to reduce carbon dioxide to fuels and chemical products.

09 BIOMASS FUELS↗

Challenges and future perspectives on sodium and potassium ion batteries for grid-scale energy storage

The energy crisis and environmental pollution require the advancement of large-scale energy storage techniques. Among the various commercialized technologies, batteries have attracted enormous attention due to their relatively high energy density and long cycle life. Nevertheless, the limited supply and uneven distribution of lithium minerals, as well as their high cost, has greatly hindered the application of lithium-ion batteries in large-scale energy storage. Therefore, building next-generation alternative rechargeable batteries that feature low cost, long service life, and high safety is of the utmost importance. Over the past several years, we have witnessed many successful research outcomes for sodium and potassium ion batteries (SIBs and PIBs) in regard to electrode and electrolyte materials. In this Perspective, we summarize the current developments on SIBs/PIBs and their challenges when facing practical applications, including their cost, energy density, ion diffusivity in solids/electrolytes/interphases, cycle life, and safety concerns. Furthermore, we provide an overview of strategies to overcome the remaining challenges for achieving better electrochemical performance. Finally, we outline several possible directions for the future development of these two battery chemistries, with the hope of aiding the transition from the laboratory to next-generation practical applications for SIBs/PIBs batteries in grid-scale energy storage.

Energy Storage↗

Milligrams to kilograms: making microbes work at scale

Energy is one of the most complex fields of study and an issue that influences nearly every aspect of modern life. Over the past century, combustion of fossil fuels, particularly in the transportation sector, has been the dominant form of energy release. Refining of petroleum and natural gas into liquid transportation fuels is also the centerpiece of the modern chemical industry used to produce materials, solvents, and other consumer goods. In the face of global climate change, the world is searching for alternative, sustainable means of producing energy carriers and chemical building blocks. The use of biofuels in engines predates modern refinery optimization and today represents a small but significant fraction of liquid transportation fuels burnt each year. Similarly, white biotechnology has been used to produce many natural products through fermentation. The evolution of recombinant DNA technology into modern synthetic biology has expanded the scope of biofuels and bioproducts that can be made by biocatalysts. This opinion examines the current trends in this research space, highlighting the substantial growth in computational tools and the growing influence of renewable electricity in the design of metabolic engineering strategies. In short, advanced biofuel and bioproduct synthesis remains a vibrant and critically important field of study whose focus is shifting away from the conversion of lignocellulosic biomass towards a broader consideration of how to reduce carbon dioxide to fuels and chemical products.

59 BASIC BIOLOGICAL SCIENCES↗

Koopman wavefunctions and Clebsch variables in Vlasov–Maxwell kinetic theory

Motivated by recent discussions on the possible role of quantum computation in plasma simulations, here, we present different approaches to Koopman's Hilbert-space formulation of classical mechanics in the context of Vlasov–Maxwell kinetic theory. The celebrated Koopman–von Neumann construction is provided with two different Hamiltonian structures: one is canonical and recovers the usual Clebsch representation of the Vlasov density, the other is non-canonical and appears to overcome certain issues emerging in the canonical formalism. Furthermore, the canonical structure is restored for a variant of the Koopman–von Neumann construction that carries a different phase dynamics. Going back to van Hove's prequantum theory, the corresponding Koopman–van Hove equation provides an alternative Clebsch representation which is then coupled to the electromagnetic fields. Finally, the role of gauge transformations in the new context is discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A reaction mechanism for plasma electrolysis of AgNO 3 forming silver nanoclusters and nanoparticles

In plasma-driven solution electrolysis (PDSE), gas-phase plasma-produced species interact with an electrolytic solution to produce, for example, nanoparticles. An atmospheric pressure plasma jet (APPJ) directed onto a liquid solution containing a metallic salt will promote reduction of metallic ions in solution, generating metallic clusters that nucleate to form nanoparticles. In this article, results from a computational investigation are discussed of a PDSE process in which a radio-frequency APPJ sustained in helium impinges on a silver nitrate solution, resulting in growth of silver nanoparticles. A reaction mechanism was developed and implemented in a global plasma chemistry model to predict nanoparticle growth. To develop the reaction mechanism, density functional theory was used to generate probable silver growth pathways up to Ag 9 . Neutral clusters larger than Ag 9 were classified as nanoparticles. Kinetic reaction rate coefficients for thermodynamically favorable growth pathways were estimated based on an existing, empirically determined base reaction mechanism for smaller Ag particle interactions. These rates were used in conjunction with diffusion-controlled reaction rate coefficients that were calculated for other Ag species. The role of anions in reduction of Agn ions in forming nanoparticles is also discussed. Oxygen containing impurities or admixtures to the helium, air entrainment into the APPJ, and dissociation of saturated water vapor above the solution can produce additional reactive oxygen species in solution, resulting in the production of anions and O 2 – in particular. For a given molarity, delivering a sufficient fluence of reducing species will produce similar nanoparticle densities and sizes for all applied power levels. In conclusion, comparisons are made to alternate models for nanoparticle formation, including charged nanoparticles and use of direct current plasmas.

36 MATERIALS SCIENCE↗

Neuralized fermionic tensor networks for quantum many-body systems

In this work, we describe a class of neuralized fermionic tensor network states (NN-fTNSs) that introduce nonlinearity into fermionic tensor networks through configuration-dependent neural network transformations of the local tensors. The construction uses the fTNS algebra to implement a natural fermionic sign structure and is compatible with standard tensor network algorithms but gains enhanced expressivity through the neural network parametrization. Using the 1D and 2D Fermi-Hubbard models as benchmarks, we demonstrate that NN-fTNSs achieve order of magnitude improvements in the ground-state energy compared to pure fTNSs with the same bond dimension and can be systematically improved through both the tensor network bond dimension and the neural network parametrization. Compared to existing fermionic neural quantum states based on Slater determinants and Pfaffians, NN-fTNSs offer a physically motivated alternative fermionic structure. Furthermore, compared to such states, NN-fTNSs naturally exhibit improved computational scaling and we demonstrate a construction that achieves linear scaling with the lattice size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Middle Kittanning Coal Waste and Underclay as an Alternative Rare Earth Elements Feedstock

In order to secure domestic sources of rare earth elements (REE) from coal related materials, there must be validation of representative feedstocks. Actively producing coal mines that target the Middle Kittanning coal seam in the Appalachian Basin were compiled. These mines were cross-referenced with publicly available geochemical data such as the U.S. Geological Survey (USGS) Earth Mapping Resources Initiative geochemical data along with samples evaluated and characterized by the National Energy Technology Laboratory (NETL). This work evaluated the extent of elevated Middle Kittanning underclay concentrations of REE in comparison to other underclay formations. Therefore, further up-scaling of research associated with the separation and extraction of REE and other critical minerals can be beneficial to utilizing domestic REE supplies for various technology sectors, to include energy, biomedical, and defense. Numerous current active mines targeting the Middle Kittanning coal seam represent a geographically significant opportunity for shared feedstocks and collaborations to further understand the role of Middle Kittanning underclay as a critical mineral feedstock.

01 COAL, LIGNITE, AND PEAT↗

A Beehive Inspired Hydrogen Photocatalytic Device Integrating a Carbo–Benzene Triptych Material for Efficient Solar Photo–Reduction of Seawater

The dream to produce green, clean and sustainable hydrogen from earth-abundant and free resources such as seawater and sunlight is highly motivating because of the interest for desirable economical and societal applications in energy. However, it remains challenging to develop an efficient and unassisted photocatalytic device to split seawater molecules with just sunlight without any external bias. For the first time, a such novel hierarchical material has been developed, based on thin film technology that integrates TiO 2 semiconductor layers, embedded gold nanoparticles and a photosensitive carbo-benzene layer. The design of the triptych device placing the photocatalyst in be-to-be increases the photoactive surface area by a factor 2. Its stability (>120 successive hours of hydrogen production and >5 days in a day/night representative alternation) and efficiency (STH 0.06%) are measured in NaCl-salted water. Here, the chloride ions act as hole scavengers and induce an increase of pH increasing in turn the sun-driven hydrogen production rate.

42 ENGINEERING↗

Dual particle imaging using time-of-flight neutron classification

Fast-neutron imaging technology is well-suited for passive nuclear material monitoring, secondary inspection of flagged cargo, and wide-area search for lost neutron sources. However, imaging systems that use pulse shape discrimination for event classification require complex pulse waveform analysis. In this work, we evaluate time-of-flight (TOF) based particle classification as an alternative solution for fast-neutron imaging by classifying all events with a TOF above a maximum threshold as neutrons. We measured a Cf-252 source next to Cs-137 using a 12-bar organic-glass scintillator array. By varying the TOF thresholds for neutron identification, we demonstrate a clear trade-off between event yield and backprojection image fidelity, with stricter thresholds improving precision at the cost of statistics, TOF thresholded data generated an image that predicted the neutron source direction with 20% reduced mean central angle prediction error compared to a traditional pulse shape discrimination (PSD) method with comparable event count. Time-of-flight particle classification shows promise as an alternative to pulse shape discrimination systems for fast neutron imaging systems looking to minimize costs and size of electronics with comparable imaging quality. The sources used demonstrate that the method is effective in classifying measured neutrons in a measurement environment with 150 μCi Cs-137 and 1.6 × 10 6 n/s Cf-252 sources positioned at distances of 66 cm and 81 cm from the detector. Additionally, the method classifies low-energy neutron events that pulse shape discrimination removes, so a combination of both methods would result in a higher overall neutron event efficiency.

Heriot, William [Univ. of Michigan, Ann Arbor, MI ↗

Multiamorphous Phases in Diketopyrrolopyrrole-Based Conjugated Polymers: From Bulk to Ultrathin Films

The glass transition temperature (T g ) of conjugated polymers is a crucial physical parameter that governs their mechanical and electrical properties for applications from sensor technology to skin-like electronics. Despite some well-developed methods that exist for detecting T g of conjugated polymers, there is still a need for the combination of advanced calorimetric methodologies to characterize T g in a broad range of temperatures and scales from bulk to nanometer-thin films. In this work, alternating current (ac) chip calorimetry and flash differential scanning calorimetry (flash DSC) are applied to successfully identify the Tgs and segmental relaxations of conjugated polymers. The detected relaxations were interpreted, in agreement with existing observations in similar systems, as a side-chain relaxation (low temperature), mobile amorphous fractions (MAF), and rigid amorphous fractions (RAF). T g s of MAF and RAF increase and decrease with increasing size of fused thiophene units in the backbone, respectively. The T g s of diketopyrrolopyrrole-based conjugated polymer thin films are also identified by the same method, with both T g s showing a decreased value compared to those of bulk samples. Furthermore, the weight fractions of MAF and RAF with various film thicknesses are qualitatively analyzed based on the heat capacity step of each amorphous fraction during the glass transition. This facile method gives insights into the physical nature of amorphous phases in conjugated polymers for better revealing their structure-property relationships, which will guide the designs of new materials with optimized electrical and mechanical properties in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

What more can be done with XPS? Highly informative but underused approaches to XPS data collection and analysis

Because of the importance of surfaces and interfaces in many scientific and technological areas, the use of x-ray photoelectron spectroscopy (XPS) has been growing exponentially. Although XPS is being used to obtain useful information about the surface composition of samples, much more information about materials and their properties can be extracted from XPS data than commonly obtained. This paper describes some of the areas where alternative analysis methods or experimental design can obtain information about the near-surface region of a sample, often information not available in other ways. Experienced XPS analysts are familiar with many of these methods, but they may not be known to new or casual XPS users, and sometimes, they have not been used because of an inappropriately assumed complexity. The information available includes optical, electronic, and electrical properties; nanostructure; expanded chemical information; and enhanced analysis of biological materials and solid/liquid interfaces. Many of these analyses can be conducted on standard laboratory XPS systems, with either no or relatively minor system alterations. Topics discussed include (1) considerations beyond the “traditional” uniform surface layer composition calculation, (2) using the Auger parameter to determine a sample property, (3) use of the D parameter to identify sp 2 and sp 3 carbon information, (4) information from the XPS valence band, (5) using cryocooling to expand range of samples that can be analyzed and minimize damage, and (6) using electrical potential effects on XPS signals to extract chemically resolved electrical measurements including band alignment and electrical property information.

Baer, Donald R. [Pacific Northwest National Labora↗

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗

Approaching the Lower Temporal Limit of Laser‐Produced Plasma Sources for Table‐Top Soft X‐Ray NEXAFS Measurements

Abstract The increasing popularity of time‐resolved X‐ray absorption measurements for understanding dynamics in molecular and material systems has led to many advances in table‐top sources for pulsed X‐rays. We report on a table‐top laser‐produced plasma (LPP) source that can perform soft X‐ray (SXR), near‐edge X‐ray absorption fine structure (NEXAFS) measurements using a laser source with 23 ps pulse duration. The spectrometer's key specifications, such as brilliance, resolution, and stability, are characterized against the more commonly used longer‐pulse‐duration LPP sources. The 23 ps laser produced approximately an order of magnitude weaker SXR flux than the 8 ns laser for a higher power density due to the smaller total energy absorbed by the plasma. The increased repetition rate, as well as the use of a high line‐density X‐grating, and a self‐referencing scheme still allowed for NEXAFS measurements of Si 3 N 4 and TiO 2 thin films with 2.5 minute acquisition times, a resolving power of E/ΔE=424, and a signal‐to‐noise ratio of 100. It was observed that degradation of the gas jet nozzle led to long‐term instability of the source, which can be remediated using alternative nozzle designs. This work demonstrates the feasibility of achieving higher temporal resolution in future time‐resolved X‐ray absorption measurements using table‐top LPP sources.

Nimlos, Danika [Division of Chemistry and Chemical↗

BCARS Simulated Phantom Dataset for Evaluation of Processing Pipelines

Broadband coherent anti-Stokes Raman scattering (BCARS) microscopy is a powerful label-free biological imaging technique, but the raw signal requires careful processing. The vibrationally resonant (Raman) fingerprint signal is usually small compared with instrumental noise sources and the nonresonant background (NRB) inherent in the BCARS signal. Fortunately, the NRB exhibits a systematic phase relationship with the coherent Raman response, acting as a heterodyne amplifier for the weak fingerprint signal. Due to this heterodyne effect, the Raman response can be recovered quantitatively and invariantly across different instruments, provided the NRB shape is known. Even with heterodyne amplification, the amplitudes of fingerprint signal components are often comparable to system noise. Singular value decomposition (SVD), which utilizes spatial information, is often employed for additional noise filtering. Consequently, finding optimal processing parameters to properly distinguish the NRB and Raman responses and suppress noise in the complex BCARS signal requires a reference system that realistically represents the spectral and spatial properties of BCARS signals obtained from biological samples. We present a digital tissue phantom that meets these criteria as a tool for testing candidate signal processing pipelines. The digital phantom is generated with simulated hyperspectral Raman images having system-specific noise and background characteristics. Here, we analyze phantom datasets with differing background and signal-to-noise conditions to evaluate their impact on the performance of multiple signal processing pipelines. Specifically, we investigate the application of a Butterworth filter-based routine to directly estimate the NRB from the BCARS signal. Additionally, we evaluate a Lorentzian wavelet transform as an alternative to the Hilbert transform for extracting the Raman spectrum from the BCARS signal. While we demonstrate this phantom for BCARS, it can be used for any spectroscopic Raman imaging approach.

Dixon, Jessica Z. [Georgia Institute of Technology↗

A fast approximation to supershell partition functions

A formula for supershell partition functions, which play a major role in the Super Transition Array approach to radiative-opacity calculations, is derived as a functional of the distribution of energies within the supershell. It consists in an alternative expansion for an arbitrary number of electrons or holes which also allows for quick approximate evaluations with truncated number of terms in the expansion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗