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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding the transport and break up of reactive ejecta

This manuscript investigates reactive- versus hydrodynamic-breakup processes of ejecta. For this paper, the reactive metal is cerium (Ce) and the nonreactive metal is tin (Sn), the nonreactive gas is helium (He) and the reactive gas is deuterium (D 2 ) or hydrogen (H 2 ). Experiments were performed in vacuum and the reactive- and nonreactive-gases at various pressures, where we endeavored to match the post-shock gas densities to differentiate between reactive- versus hydrodynamic-breakup processes. Hydrodynamic breakup sensitively links to the Weber number (gas density, liquid fragment diameter, surface tension, and the square of the relative velocity between the fragment and the gas), whereas reactive breakup links to the reactive dynamics which includes two processes. In one case the reactive metal breaks up into smaller fragments as rapidly as the reaction rate, and in the other a crust grows on the liquid fragments as the reactions occur, a diffusion limited process. In the latter case, the particle diameters increase with time as the crust grows. In this process, which is indicated by the data, particles breakup as the CeD 2 loses strength with increasing temperature, leaving an exponentially increasing diameter.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2016

On the formation of molecular clumps in QSO outflows

We study the origin of the cold molecular clumps in quasar outflows, recently detected in CO and HCN emission. We first describe the physical properties of such radiation-driven outflows and show that a transition from a momentum- to an energy-driven flow must occur at a radial distance of R≈0.25 kpc. During this transition, the shell of swept-up material fragments due to Rayleigh–Taylor instabilities, but these clumps contain little mass and are likely to be rapidly ablated by the hot gas in which they are immersed. We then explore an alternative scenario in which clumps form from thermal instabilities at R≳1 kpc, possibly containing enough dust to catalyze molecule formation. We investigate this process with 3D two-fluid (gas+dust) numerical simulations of a kpc{sup 3} patch of the outflow, including atomic and dust cooling, thermal conduction, dust sputtering, and photoionization from the QSO radiation field. In all cases, dust grains are rapidly destroyed in ≈10{sup 4} years; and while some cold clumps form at later times, they are present only as transient features, which disappear as cooling becomes more widespread. In fact, we only find a stable two-phase medium with dense clumps if we artificially enhance the QSO radiation field by a factor of 100. This result, together with the complete destruction of dust grains, renders the interpretation of molecular outflows a very challenging problem.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Methods for measuring properties of multiphase oil-water-gas mixtures

Methods for real-time, continuous measurements of the composition and other properties of individual phases of petroleum, water and gas mixtures during the oil production process, without requiring test separators, test lines, with associated valving and instrumentation, are described. Embodiments of the present invention direct ultrasonic sound transmission through a flowing multiphase fluid in three frequency ranges: low frequencies, gas bubble resonance frequencies, and high frequencies, wherein certain sound propagation measurements, including sound speed, sound attenuation and sound scattering, are made in one or more of the three separate frequency regions, from which the multiphase composition and other properties are extracted without having to separate the multiphase fluid or the gas from the flowing stream.

02 PETROLEUM↗
DOE OSTI2012

Online elemental analysis of process gases with ICP-OES: A case study on waste wood combustion

Highlights: Black-Right-Pointing-Pointer Simultaneous measurements of 23 elements in process gases of a waste wood combustor. Black-Right-Pointing-Pointer Mobile ICP spectrometer allows measurements of high quality at industrial plants. Black-Right-Pointing-Pointer Continuous online measurements with high temporal resolution. Black-Right-Pointing-Pointer Linear correlations among element concentrations in the raw flue gas were detected. Black-Right-Pointing-Pointer Novel sampling and calibration methods for ICP-OES analysis of process gases. - Abstract: A mobile sampling and measurement system for the analysis of gaseous and liquid samples in the field was developed. An inductively coupled plasma optical emission spectrometer (ICP-OES), which is built into a van, was used as detector. The analytical system was calibrated with liquid and/or gaseous standards. It was shown that identical mass flows of either gaseous or liquid standards resulted in identical ICP-OES signal intensities. In a field measurement campaign trace and minor elements in the raw flue gas of a waste wood combustor were monitored. Sampling was performed with a highly transport efficient liquid quench system, which allowed to observe temporal variations in the elemental process gas composition. After a change in feedstock an immediate change of the element concentrations in the flue gas was detected. A comparison of the average element concentrations during the combustion of the two feedstocks showed a high reproducibility for matrix elements that are expected to be present in similar concentrations. On the other hand elements that showed strong differences in their concentration in the feedstock were also represented by a higher concentration in the flue gas. Following the temporal variations of different elements revealed strong correlations between a number of elements, such as chlorine with sodium, potassium and zinc, as well as arsenic with lead, and calcium with strontium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

AGR-2 Data Qualification Report for ATR Cycles 149B, 150A, 150B, 151A, and 151B

This report provides the data qualification status of AGR-2 fuel irradiation experimental data from Advanced Test Reactor (ATR) cycles 149B, 150A, 150B, 151A, and 151B), as recorded in the Nuclear Data Management and Analysis System (NDMAS). The AGR-2 data streams addressed include thermocouple temperatures, sweep gas data (flow rate, pressure, and moisture content), and fission product monitoring system (FPMS) data for each of the six capsules in the experiment. A total of 3,307,500 5-minute thermocouple and sweep gas data records were received and processed by NDMAS for this period. There are no AGR-2 data for cycle 150A because the experiment was removed from the reactor. Of these data, 82.2% were determined to be Qualified based on NDMAS accuracy testing and data validity assessment. There were 450,557 Failed temperature records due to thermocouple failures, and 138,528 Failed gas flow records due to gas flow cross-talk and leakage problems that occurred in the capsules after cycle 150A. For FPMS data, NDMAS received and processed preliminary release rate and release-to-birth rate ratio (R/B) data for the first three reactor cycles (cycles 149B, 150B, and 151B). This data consists of 45,983 release rate records and 45,235 R/B records for the 12 radionuclides reported. The qualification status of these FPMS data has been set to In Process until receipt of QA-approved data generator reports. All of the above data have been processed and tested using a SAS®-based enterprise application software system, stored in a secure Structured Query Language database, and made available on the NDMAS Web portal (http://ndmas.inl.gov) for both internal and external VHTR project participants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

AVESTAR Center for Operational Excellence of Electricity Generation Plants

To address industry challenges in attaining operational excellence for electricity generation plants, the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) has launched a world-class facility for Advanced Virtual Energy Simulation Training and Research (AVESTARTM). This presentation will highlight the AVESTARTM Center simulators, facilities, and comprehensive training, education, and research programs focused on the operation and control of high-efficiency, near-zero-emission electricity generation plants. The AVESTAR Center brings together state-of-the-art, real-time, high-fidelity dynamic simulators with full-scope operator training systems (OTSs) and 3D virtual immersive training systems (ITSs) into an integrated energy plant and control room environment. AVESTAR’s initial offering combines--for the first time--a “gasification with CO2 capture” process simulator with a “combined-cycle” power simulator together in a single OTS/ITS solution for an integrated gasification combined cycle (IGCC) power plant with carbon dioxide (CO2) capture. IGCC systems are an attractive technology option for power generation, especially when capturing and storing CO2 is necessary to satisfy emission targets. The AVESTAR training program offers a variety of courses that merge classroom learning, simulator-based OTS learning in a control-room operations environment, and immersive learning in the interactive 3D virtual plant environment or ITS. All of the courses introduce trainees to base-load plant operation, control, startups, and shutdowns. Advanced courses require participants to become familiar with coordinated control, fuel switching, power-demand load shedding, and load following, as well as to problem solve equipment and process malfunctions. Designed to ensure work force development, training is offered for control room and plant field operators, as well as engineers and managers. Such comprehensive simulator-based instruction allows for realistic training without compromising worker, equipment, and environmental safety. It also better prepares operators and engineers to manage the plant closer to economic constraints while minimizing or avoiding the impact of any potentially harmful, wasteful, or inefficient events. The AVESTAR Center is also used to augment graduate and undergraduate engineering education in the areas of process simulation, dynamics, control, and safety. Students and researchers gain hands-on simulator-based training experience and learn how the commercial-scale power plants respond dynamically to changes in manipulated inputs, such as coal feed flow rate and power demand. Students also analyze how the regulatory control system impacts power plant performance and stability. In addition, students practice start-up, shutdown, and malfunction scenarios. The 3D virtual ITSs are used for plant familiarization, walk-through, equipment animations, and safety scenarios. To further leverage the AVESTAR facilities and simulators, NETL and its university partners are pursuing an innovative and collaborative R&D program. In the area of process control, AVESTAR researchers are developing enhanced strategies for regulatory control and coordinated plant-wide control, including gasifier and gas turbine lead, as well as advanced process control using model predictive control (MPC) techniques. Other AVESTAR R&D focus areas include high-fidelity equipment modeling using partial differential equations, dynamic reduced order modeling, optimal sensor placement, 3D virtual plant simulation, and modern grid. NETL and its partners plan to continue building the AVESTAR portfolio of dynamic simulators, immersive training systems, and advanced research capabilities to satisfy industry’s growing need for training and experience with the operation and control of clean energy plants. Future dynamic simulators under development include natural gas combined cycle (NGCC) and supercritical pulverized coal (SCPC) plants with post-combustion CO2 capture. These dynamic simulators are targeted for use in establishing a Virtual Carbon Capture Center (VCCC), similar in concept to the DOE’s National Carbon Capture Center for slipstream testing. The VCCC will enable developers of CO2 capture technologies to integrate, test, and optimize the operation of their dynamic capture models within the context of baseline power plant dynamic models. The objective is to provide hands-on, simulator-based “learn-by-operating” test platforms to accelerate the scale-up and deployment of CO2 capture technologies. Future AVESTAR plans also include pursuing R&D on the dynamics, operation, and control of integrated electricity generation and storage systems for the modern grid era. Special emphasis will be given to combining load-following energy plants with renewable and distributed generating supplies and fast-ramping energy storage systems to provide near constant baseload power.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Energy impact of heating electrification in mid-rise multifamily buildings in mixed-humid climates

Decarbonizing the electric grid in conjunction with electrifying residential heating is a critical step to combat climate change. Heating in multifamily buildings with the existing natural gas-fired central boiler is a complex process that not only leads to overheating in some apartment units but also results in energy waste and high gas bills. In this study, we consider a multifamily building in New York City, USA, to evaluate the performance of five different heating systems, which represent a step-by-step transition from the conventional to a fully electrified heating system, and determine their impact on the site energy consumption and source CO 2 emissions. Results indicate that overheating in a multifamily building can raise the indoor temperature by as much as 8°C above comfortable limits. Transitioning from conventional steam radiators to cold climate heat pumps can reduce annual site heating energy by up to 70% and source CO 2 emissions by up to 21%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Pitfalls in parameters: practical process development in chemical vapor processing of SiC

Vapor processing of high-value materials, such as silicon carbide (SiC), is of interest for many industries, including aerospace and energy production. Chemical vapor infiltration (CVI) of additively manufactured components is an especially attractive manufacturing process currently in development. Here, a novel development workflow is demonstrated with the H 2 –CH 3 SiCl 3 gas system for SiC to accelerate the process optimization of CVI SiC. A combination of calculated thermodynamics and high-throughput experimental chemical vapor deposition (CVD) coatings substantially reduced the experiments required with slow CVI processes. The computational results accurately predicted changes in the thermodynamic conditions tested, while CVD coatings – characterized by Raman spectroscopy – addressed changes in kinetic parameters. This workflow is also applicable to other vapor-processing systems, such as pyrolytic carbon, ZrC, or Si 3 N 4 .

Lamm, Benjamin W. [Oak Ridge National Laboratory (↗
DOE OSTI2014

Application of Crunch-Flow Routines to Constrain Present and Past Carbon Fluxes at Gas-Hydrate Bearing Sites

In November 2012, Oregon State University initiated the project entitled: Application of Crunch-Flow routines to constrain present and past carbon fluxes at gas-hydrate bearing sites. Within this project we developed Crunch-Flow based modeling modules that include important biogeochemical processes that need to be considered in gas hydrate environments. Our modules were applied to quantify carbon cycling in present and past systems, using data collected during several DOE-supported drilling expeditions, which include the Cascadia margin in US, Ulleung Basin in South Korea, and several sites drilled offshore India on the Bay of Bengal and Andaman Sea. Specifically, we completed modeling efforts that: 1) Reproduce the compositional and isotopic profiles observed at the eight drilled sites in the Ulleung Basin that constrain and contrast the carbon cycling pathways at chimney (high methane flux) and non-chimney sites (low methane, advective systems); 2) Simulate the Ba record in the sediments to quantify the past dynamics of methane flux in the southern Hydrate Ridge, Cascadia margin; and 3) Provide quantitative estimates of the thickness of individual mass transport deposits (MTDs), time elapsed after the MTD event, rate of sulfate reduction in the MTD, and time required to reach a new steady state at several sites drilled in the Krishna-Godavari (K-G) Basin off India. In addition we developed a hybrid model scheme by coupling a home-made MATLAB code with CrunchFlow to address the methane transport and chloride enrichment at the Ulleung Basins chimney sites, and contributed the modeling component to a study focusing on pore-scale controls on gas hydrate distribution in sediments from the Andaman Sea. These efforts resulted in two manuscripts currently under review, and contributed the modeling component of another pare, also under review. Lessons learned from these efforts are the basis of a mini-workshop to be held at Oregon State University (Feb 2014) to instruct graduate students (OSU and UW) as well as DOE staff from the NETL lab in Albany on the use of Crunch Flow for geochemical applications.

03 NATURAL GAS↗
DOE OSTI2021

NACHOS, a CubeSat-based high-resolution UV-Visible hyperspectral imager for remote sensing of trace gases: system overview and science objectives

Here, the Nano-satellite Atmospheric Chemistry Hyperspectral Observation System (NACHOS) is a high-throughput (f/2.9), high spectral resolution (~1.3 nm optical resolution, 0.6 nm sampling) Offner-design hyperspectral imager operating in the 300-500 nm spectral region. The 1.5U instrument payload (1U optical system, 0.5U electronics module) is hosted by a 1.5U LANL-designed CubeSat bus to comprise a 3U complete satellite. Spectroscopically similar to NASA’s Ozone Monitoring Instrument (OMI), which provides wide-field global mapping of ozone and other gases at coarse spatial resolution, NACHOS fills the complementary niche of targeted measurements at much higher spatial resolution. With 350 across-track spatial pixels and a 15-degree across-track field of view, NACHOS will provide spectral imaging at roughly 0.4 km per pixel from 500 km altitude. NACHOS incorporates highly streamlined gas-retrieval algorithms for rapid onboard processing, alleviating the need to routinely downlink massive hyperspectral data cubes. We will discuss the instrument design, challenges in achieving mechanical robustness to launch vibration in such a compact instrument, the onboard calibration system, and gas-retrieval data downlink strategy. We will also discuss potential science missions, including monitoring of NO 2 as an easily detected proxy for anthropogenic fossil-fuel greenhouse gases, monitoring lowlevel SO 2 degassing at pre-eruptive volcanoes, H 2 CO from wildfires, and characterization of aerosols. The long-term vision is for a many-satellite constellation that could provide both high spatial resolution and frequent revisits for selected targets of interest. As an initial technology demonstration of this vision, the NACHOS project is currently slated to launch two CubeSats in early 2022.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Formation of hydrocarbons from acid-Clay suspensions by gamma irradiation

The adsorption of certain organic compounds by clays gives rise to the transformation of the adsorbate through the action of the clays. This phenomenon can be enhanced using ionizing radiation. In this context, these kinds of reactions play an important role in many natural and industrial processes. For example, in oil and gas exploration, the source and trap of petroleum hydrocarbons is frequently clay-rich rocks. Clay-water-based muds are also seen as environmentally friendly alternatives to toxic oil-based fluids. The principal processes that occur in sediments are usually held to be of bacterial action and thermal transformation, which may include thermally induced catalytic alteration of the organic debris. On the other hand, radioactive materials are widely distributed throughout Earth. They were more abundant in the past, but are present in petroleum reservoirs. Their presence induced radioactive bombardment, which may have altered these sediments. This important subject has not been extensively studied. The aim of this work is to study the behavior of fatty acids-like behenic acid-and dicarboxylic acids-like fumaric acid-as model compounds, which are adsorbed in a clay mineral (Na-montmorillonite) and exposed to gamma radiation. The results show that the radiation-induced decomposition of the clay-acid system goes along a definitive path (oxidation), rather than following several modes of simultaneous decomposition, as happens in radiolysis without clay or by heating the system. The main radiolytic products for fatty acids are their corresponding hydrocarbons, with one C-atom less than the original acid.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Gas Removal in the Ursa Minor Galaxy: Linking Hydrodynamics and Chemical Evolution Models

We present results from a non-cosmological, three-dimensional hydrodynamical simulation of the gas in the dwarf spheroidal galaxy Ursa Minor. Assuming an initial baryonic-to-dark-matter ratio derived from the cosmic microwave background radiation, we evolved the galactic gas distribution over 3 Gyr, taking into account the effects of the types Ia and II supernovae. For the first time, we used in our simulation the instantaneous supernovae rates derived from a chemical evolution model applied to spectroscopic observational data of Ursa Minor. We show that the amount of gas that is lost in this process is variable with time and radius, being the highest rates observed during the initial 600 Myr in our simulation. Our results indicate that types Ia and II supernovae must be essential drivers of the gas loss in Ursa Minor galaxy (and probably in other similar dwarf galaxies), but it is ultimately the combination of galactic winds powered by these supernovae and environmental effects (e.g., ram-pressure stripping) that results in the complete removal of the gas content.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Illuminating the pathways to carbon liberation: a systems approach to characterizing the consequential unknowns of carbon transformation and loss from thawing permafrost peatlands (Final Report)

The IsoGenie3 Project delivered new systems-level insights into carbon cycling in thawing permafrost landscapes, with an emphasis on methane and carbon dioxide emissions. From >200 samples from the site collected over a decade, co-analyzed for geochemistry and microbiology, the team recovered ~1,500 assembled microbial genomes and ~1,900 viral population genomes, revealing appreciable genetic novelty - from a new highly abundant bacterial phylum, to novel methane consumers and their activities, to rampant viral novelty. IsoGenie3 linked these organisms to carbon compound transformations (which define the cycling of organic matter in soils, and the loss of the greenhouse gases carbon dioxide and methane), and saw that the microbes at each stage of permafrost thaw had different genetic potential to degrade categories of compounds, expressed that genetic potential differently, and actually transformed carbon compounds into greenhouse gases in different ways. IsoGenie 3 identified that some of the thaw-stage differences were due to plant-microbiome relationships; the plant species across the thaw gradient contributed different carbon compounds into the soil, and hosted distinct microbiota (differing among parts of plants as well as species). Lastly, microbes in the saturated post-thaw conditions appeared likely to contribute to the mobilization and toxification of mercury released during thaw. In parallel with ongoing field sampling and analysis, hypotheses arising from field observations were tested via lab incubation experiments. When communities are taken out of their native habitats, they behave differently, and the team first rigorously quantified the magnitude of this effect on microbiome composition and functional capacity, organic matter composition, and gas production; overall the main system processes were maintained in the lab incubations under the conditions tested. Further, the microbial data could inform geochemical reaction network models of those processes. Then, the team ran experiments with additions of compounds, varying temperature, and “live” vs. “dead” peat (the latter having been gamma irradiated, with a few additional variants to control for methodological artifacts). From these, we (a) determined the importance of plant-derived soluble phenolic compounds in bogs’ extraordinary recalcitrance of organic matter, and carbon gas emissions skewed to carbon dioxide; (b) proposed an abiotic ‘tanning’ mechanism, which could contribute to Sphagnum’s inhibitory effect on anaerobic decomposition through alteration of N availability. IsoGenie3 illuminated longer-term and landscape-scale interactions of permafrost thaw and carbon cycling, advancing knowledge of the drivers of methane dynamics not only across in the permafrost-associated peatland (where hydrology and plant communities dictate microbiomes) but also their interconnected lakes (where sediment carbon quality and resident microbiota are determined by position within lake, and lake features). By leveraging observations of site methane dynamics extending well before this project, the team was able to construct a 44-year portrait of the interplay of permafrost thaw, hydrology, vegetation dynamics, and carbon gas emissions, and the doubling of the fully-thawed fens over this time. From the detailed study of this focal site, IsoGenie3 also aimed to improve model representation of these kinds of sites and processes. To improve predictions of methane transformations, we incorporated acetate and isotope dynamics into the ‘DNDC’ biogeochemistry model. In addition, recovered genomes were grouped into ‘functional groups’, i.e. the genomes that perform a specific function of interest, then used to parameterize maximum growth rate and optimum growth temperature (via signatures in their sequence composition) for the BioCrunch model. The BioCrunch model was then in turn used to test the impact of increasing functional resolution of the microbes, on the carbon gas emissions. Lastly for modeling, the ecosys model was parameterized from the microbial and other data, and used to evaluate drivers of e.g. change in methane emissions. Finally, this project also led to the development of a range of new methods and tools, a new metric of organic matter decomposability, as well as a graph-database solution to multidisciplinary data storage and querying. This project’s ongoing analyses at our focal site also contributed to broader advancements in understanding elements of genetic plasticity and methane metabolism, climate change microbiology and community assembly, global peatland geochemistry and Arctic lakes’ roles in climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Simple physics of the partly pinned fluid systems

In this paper, we consider some aspects of the physics of the partly pinned (PP) systems obtained by freezing in place particles in equilibrium bulk fluid configurations in the normal (nonglassy) state. We first discuss the configurational overlap and the disconnected density correlation functions, both in the homogeneous and heterogeneous cases, using the tools of the theory of adsorption in disordered porous solids. The relevant Ornstein-Zernike equations are derived, and asymptotic results valid in the regime where the perturbation due to the pinning process is small are obtained. Second, we consider the homogeneous PP lattice gas as a means to make contact between pinning processes in particle and spin systems and show that it can be straightforwardly mapped onto a random field Ising model with a strongly asymmetric bimodal distribution of the field. Possible implications of these results for studies of the glass transition based on PP systems are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Biological Valorization of Natural Gas for the Production of Lactic Acid: Techno-Economic Analysis and Life Cycle Assessment

Due to the availability of natural gas, shale gas, and flared gas, there is increased interest in converting methane in these gases into commodity chemicals via cost-effective and sustainable processes. Recently, we have demonstrated an efficient process concept converting methane to lactic acid (LA) by methanotrophic bacteria with high carbon flux, pivoting potentials for commercialization. Herein, we present a first-of-kind conceptual design and a techno-economic analysis (TEA) of a biorefinery process with calculated minimum selling prices. This study includes both sensitivity analysis and scenario analysis for key cost drivers and for projecting path forwards in research and development. The analyses reveal that the conversion efficiency, LA product titer, LA productivity, and gas flow rate have the most significant impacts on cost. The MSP varies from $5.83-$2.17/kg LA depending on these key process attributes. Further, a life cycle assessment of this process concept is evaluated and compared to understand the sustainable aspects. In this TEA study, the bio-upgrading process from natural gas to LA presents a potentially promising approach in terms of the feedstock versatility, economic viability, and environmental impact.

BIOMASS FUELS,NATURAL GAS↗
DOE OSTI2021

Substituted ALPO-5 Zeolites as Promising O 2 Sorption Pump Materials: A Density Functional Theory Study

Many chemical processes depend on having an environment that is low in oxygen partial pressure (P O2 < 100 Pa); sorption pumps are a promising route to establishing that environment by either oxygen pumping or oxygen separation from an inert gas. Near ambient sorption-based processes rely on either pressure or thermal swings, requiring no moving parts, no electricity, and neither very high nor very low temperatures. In this work, we use ab initio calculations to explore zeolites as a class of materials for sorption based oxygen pumping/separation. Our calculations indicate that while the neat ALPO-5 zeolite does not adsorb O 2 , O 2 does adsorb on zeolites selectively substituted with transition metals and metalloids and hence, can enable separation and pumping. ALPO-5 substituted with Si, Ge, Sn, Pd, Pt, Ti, V, Cr, Mn, Zr, Mo, Hf, W, Ce, and Pr provides adsorption energies ranging from -0.19 to -3.92 eV, (-) indicates exothermic process. Additionally, we provide a comprehensive understanding of what controls the adsorption energy: 1) the substi-tutions must be able to adopt an oxidation state that is more positive than the cation it replaces, and 2) the size of the pore into which the O 2 adsorbs to the wall. Additionally, we conduct a ther-modynamic analysis of a thermal swing cycle to approximate the optimal O 2 binding energy for 2 low energy O 2 pumping/separation. We find that the minimum energy cost likely occurs when the adsorption energy is in the range of 0.75 – 1.00 eV (72 – 97 kJ·mol -1 ), which corresponds to Ge, V, Pt, or Ce substituted ALPO-5.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The chemical properties of the Milky Way’s on-bar and off-bar regions: evidence for inhomogeneous star formation history in the bulge

ABSTRACT Numerous studies of integrated starlight, stellar counts, and kinematics have confirmed that the Milky Way is a barred galaxy. However, far fewer studies have investigated the bar’s stellar population properties, which carry valuable independent information regarding the bar’s formation history. Here, we conduct a detailed analysis of chemical abundance distributions ([Fe/H] and [Mg/Fe]) in the on-bar and off-bar regions to study the azimuthal variation of star formation history (SFH) in the inner Galaxy. We find that the on-bar and off-bar stars at Galactocentric radii 3 kpc < rGC < 5 kpc have remarkably consistent [Fe/H] and [Mg/Fe] distribution functions and [Mg/Fe]–[Fe/H] relation, suggesting a common SFH shared by the long bar and the disc. In contrast, the bar and disc at smaller radii (2 kpc < rGC < 3 kpc) show noticeable differences, with relatively more very metal-rich ($\rm [Fe/H] \sim 0.4$) stars but fewer solar abundance stars in the bar. Given the three-phase star formation history proposed for the inner Galaxy in Lian et al., these differences could be explained by the off-bar disc having experienced either a faster early quenching process or recent metal-poor gas accretion. Vertical variations of the abundance distributions at small rGC suggest a wider vertical distribution of low-α stars in the bar, which may serve as chemical evidence for vertical heating through the bar buckling process. The lack of such vertical variations outside the bulge may then suggest a lack of vertical heating in the long bar.

Lian, Jianhui↗