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DOE OSTI2026

Technoeconomic and Life Cycle Analysis of an Integrated Fermentation and Microbial Electrochemical Process for Volatile Fatty Acid Production from Food Waste

Techno-economic analysis (TEA) and life cycle assessment (LCA) were conducted for an integrated system designed for the production of volatile fatty acid (VFA) from food waste. The TEA estimated a production cost of $\$$3.12/kg VFA, and the LCA predicted negative greenhouse gas (GHG) emissions of -0.4 kg CO 2 e/kg VFA, driven primarily by diverting organic waste from landfills and avoiding methane emissions while producing valuable chemical products. Hotspot analysis showed arrested methanogenesis (AM) fermentation as the largest contributor to costs (37%) and environmental burden (47%), driven by high sodium hydroxide (NaOH) consumption. Distillation and microbial electrosynthesis (MES) units were the next-largest environmental contributors (28% and 18%). Major cost drivers also included residuals management (biosolids and wastewater) and the equipment and operating costs for AM, MES, and sonication pretreatment units. Although the new integrated system is environmentally benign, its costs and environmental impacts can be further reduced by integrating alternative energy sources, minimizing chemical and energy inputs through process optimization, and improving efficiency. In conclusion, this work highlighted the viability of waste-derived VFA production and provided a clear, data-driven strategy to accelerate the commercialization of waste valorization technology.

Carboxylic Acid Production↗

DOE OSTI2023

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter ($α$) was set to recover the exact dissociation limit of H 2 in a minimal basis set. Alternatively $α$ can be viewed as a regularization parameter, where each value of $α$ represents a valid variant of BW-s2, which we denote as BW-s2($α$). In this work, we semi-empirically optimize $α$ for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal $α$ parameter ($α$ = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2($α$) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2($α$) is iterative $\mathcal{O}$($N^5$), this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Diamond channel-cut crystals for high-heat-load beam-multiplexing narrow-band X-ray monochromators

Next-generation high-brilliance X-ray photon sources call for new X-ray optics. Here we demonstrate the possibility of using monolithic diamond channel-cut crystals as high-heat-load beam-multiplexing narrow-band mechanically stable X-ray monochromators with high-power X-ray beams at cutting-edge high-repetition-rate X-ray free-electron laser (XFEL) facilities. The diamond channel-cut crystals fabricated and characterized in these studies are designed as two-bounce Bragg reflection monochromators directing 14.4 or 12.4 keV X-rays within a 15 meV bandwidth to 57 Fe or 45 Sc nuclear resonant scattering experiments, respectively. The crystal design allows out-of-band X-rays transmitted with minimal losses to alternative simultaneous experiments. Only ≲2% of the incident ∼100 W X-ray beam is absorbed in the 50 µm-thick first diamond crystal reflector, ensuring that the monochromator crystal is highly stable. Other X-ray optics applications of diamond channel-cut crystals are anticipated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

A prototype automatic phase compensation module

The growing demands for high gain and accurate satellite communication systems will necessitate the utilization of large reflector systems. One area of concern of reflector based satellite communication is large scale surface deformations due to thermal effects. These distortions, when present, can degrade the performance of the reflector system appreciable. This performance degradation is manifested by a decrease in peak gain, and increase in sidelobe level, and pointing errors. It is essential to compensate for these distortion effects and to maintain the required system performance in the operating space environment. For this reason the development of a technique to offset the degradation effects is highly desirable. Currently, most research is direct at developing better material for the reflector. These materials have a lower coefficient of linear expansion thereby reducing the surface errors. Alternatively, one can minimize the distortion effects of these large scale errors by adaptive phased array compensation. Adaptive phased array techniques have been studied extensively at NASA and elsewhere. Presented in this paper is a prototype automatic phase compensation module designed and built at NASA Lewis Research Center which is the first stage of development for an adaptive array compensation module.

Terry, John D.↗

DOE OSTI2017

Sub-Grid Model Improving Shrinking Core Simulations of Redox-Sensitive Technetium Release From Slag Cement Waste Forms - 17295

Numerical simulation of Tc transport in reducing cementitious materials undergoing oxidation is challenging because the effective solid-solute partition coefficient (K{sub d}) varies greatly between the reduced and oxidized states, assuming the Tc mass loading far exceeds that required to reach solubility in the aqueous phase, as is typical in waste disposal. In a conventional finite-volume formulation, the local aqueous concentration increases orders of magnitude when a computational cell switches from a reducing to oxidizing condition, which is an artifact of numerical discretization. In principal such artifacts can be reduced to an insignificant level by refining the computational grid. However, this approach is not feasible in typical facility scale applications due to computer runtime and storage limitations. In this paper an alternative sub-grid Tc release model is derived to approximately capture redox processes occurring at scales smaller than the computational mesh. This alternative approach introduces minimal additional computational expense, while significantly reducing numerical artifacts in the form of Tc concentration / flux spikes. The method is illustrated for two simple geometries and the Savannah River Site Saltstone waste Disposal Facility. The sub-grid model is shown to significantly reduce artificial spikes in Tc-99 release, resulting in more physically realistic numerical simulations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Wellbore Stability and Mud Loss Management in Geothermal Drilling: Optimizing Mud Weight to Mitigate Tensile Wellbore Fracturing at The Geysers, California

As part of a U.S. Department of Energy (DOE) Geothermal Technologies Office-funded initiative, Geysers Power Company, LLC, a subsidiary of Calpine Corporation, has been working to enhance drilling performance at the world’s largest geothermal field, The Geysers, in northern California. In a recent drilling operation of the GDC-36 well, excessive mud losses were encountered, initially addressed through repeated but largely ineffective cement plugging. Ultimately, the most effective strategy was to drill blind through the loss zones, made feasible by the high rate of penetration (ROP) achieved with PDC bits, allowing significant progress before the mud tanks were depleted and water-sensitive argillic formation layers could collapse. In response to these challenges, the project team explored alternative methods to minimize downtime and risks associated with cement plugging and continuous mud loss and to contemplate the driving mechanisms for the losses. Wellbore imaging using Formation MicroImager (FMI) and Ultrasonic Borehole Imager (UBI) tools revealed longitudinal tensile fractures, which were attributed to mud weights exceeding the minimum circumferential stress resulting from the native stress field and formation pressure. This study examines the mud losses encountered and leverages wellbore imaging data to understand the mechanisms behind mud induced tensile fracturing in specific rock facies. Understanding fracture behavior across different lithologies is crucial, as fractures within the reservoir can enhance steam migration throughout the system. The reservoir at The Geysers lies within the Mesozoic Franciscan Assemblage, a tectonic mélange formed by subduction. It consists of metamorphosed turbidite sandstone (greywacke) and mudstone (argillite), oceanic upper crust (including greenstone and chert), and serpentinized ultramafic rocks - each exhibiting distinct geomechanical fracturing properties. The structural fabric of the Franciscan Assemblage was shaped by low-angle Mesozoic thrust faulting and later overprinted by sub-vertical strike-slip structures related to the Pacific-North American plate boundary. A wellbore stability model was developed using core measurements and logs to simulate fracturing scenarios during drilling under varying stress conditions. These simulations guided the development of an optimized mud weight management strategy that should enable adaptive adjustments during drilling, reducing the likelihood of tensile fracturing and mud losses, ultimately improving operational efficiency.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Sequential computation of elementary modes and minimal cut sets in genome-scale metabolic networks using alternate integer linear programming

Elementary (flux) modes (EMs) have served as a valuable tool for investigating structural and functional properties of metabolic networks. Identification of the full set of EMs in genome-scale networks remains challenging due to combinatorial explosion of EMs in complex networks. It is often, however, that only a small subset of relevant EMs needs to be known, for which optimization-based sequential computation is a useful alternative. Most of the currently available methods along this line are based on the iterative use of mixed integer linear programming (MILP), the effectiveness of which significantly deteriorates as the number of iterations builds up. To alleviate the computational burden associated with the MILP implementation, we here present a novel optimization algorithm termed alternate integer linear programming (AILP). Results: Our algorithm was designed to iteratively solve a pair of integer programming (IP) and linear programming (LP) to compute EMs in a sequential manner. In each step, the IP identifies a minimal subset of reactions, the deletion of which disables all previously identified EMs. Thus, a subsequent LP solution subject to this reaction deletion constraint becomes a distinct EM. In cases where no feasible LP solution is available, IP-derived reaction deletion sets represent minimal cut sets (MCSs). Despite the additional computation of MCSs, AILP achieved significant time reduction in computing EMs by orders of magnitude. The proposed AILP algorithm not only offers a computational advantage in the EM analysis of genome-scale networks, but also improves the understanding of the linkage between EMs and MCSs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Metallurgical and mechanical characterization of ATP-5 aluminum alloys for minimizing machining distortion

ATP-5 aluminum alloy was considered as an alternative to 6061-T651 aluminum alloy to minimize machining distortion. ATP-5 is a proprietary cast alloy that is compositionally similar to 5083 aluminum and is purported to have excellent machinability, stability, and corrosion response. Dimensional stability tests, mechanical testing, chemical analysis, microstructural analysis, and fractography were completed to understand the metallurgy of the ATP-5 alloy and assess its potential as a 6061-T651 alloy alternative. Ultimately, the ATP-5 was found to retain dimensional stability issues, albeit to a lesser extent, relative to the 6061-T651 alloy. Combined with the residual cast structure observed microstructurally and lot-to-lot mechanical property variation, the alloy was deemed not suitable for a structural application. Alternative uses of ATP-5 include tooling, molds, vacuum chucks, fixtures, and jigs, where the material can shine in non-load bearing applications with a need for dimensional control and machinability.

36 MATERIALS SCIENCE↗

DOE OSTI2016

SU-F-J-91: Sparing Lung Function in Treatment Planning Using Dual Energy Tomography

Purpose: To propose an alternate treatment plan that minimizes the dose to the functional lung tissues. In clinical situation, the evaluation of the lung functionality is typically derived from perfusion scintigraphy. However, such technique has spatial and temporal resolutions generally inferior to those of a CT scan. Alternatively, it is possible to evaluate pulmonary function by analysing the iodine concentration determined via contrast-enhanced dual energy CT (DECT) scan. Methods: Five lung cancer patients underwent a scintigraphy and a contrast-enhanced DECT scan (SOMATOM Definition Flash, Siemens). The iodine concentration was evaluated using the two-material decomposition method to produce a functional map of the lung. The validation of the approach is realized by comparison between the differential function computed by DECT and scintigraphy. The functional map is then used to redefine the V5 (volume of the organ that received more than 5 Gy during a radiotherapy treatment) to a novel functional parameter, the V5f. The V5f, that uses a volume weighted by its function level, can assist in evaluating optimal beam entry points for a specific treatment plan. Results: The results show that the differential functions obtained by scintigraphy and DECT are in good agreement with a mean difference of 6%. In specific cases, we are able to visually correlate low iodine concentration with abnormal pulmonary lung or cancerous tumors. The comparison between V5f and V5 has shown that some entry points can be better exploited and that new ones are now accessible, 2.34 times more in average, without increasing the V5f - thus allowing easier optimization of other planning objectives. Conclusion: In addition to the high-resolution DECT images, the iodine map provides local information used to detect potential functional heterogeneities in the 3D space. We propose that this information be used to calculate new functional dose parameters such as the V5f. The presenting author, Andreanne Lapointe, received a canadian scholarship from MITACS. Part of the funding is from the compagny Siemens.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition-metal complexes via optically detected magnetic resonance (ODMR) mechanisms analogous to the diamond-nitrogen-vacancy color center. However, significantly less progress has been made on the front of metal-free molecules, which can deliver lower costs and milder environmental impacts. At present, most luminescent open-shell organic molecules are π-diradicals, but such systems often suffer from poor ground-state open-shell characters necessary to realize a stable ground-state molecular qubit. In this work, we use alternancy symmetry to selectively minimize radical–radical interactions in the ground state, generating π-systems with high diradical characters. We call them m-dimers, referencing the need to covalently link two benzylic radicals at their meta carbon atoms for the desired symmetry. Through a detailed electronic structure analysis, we find that the excited states of alternant hydrocarbon m-diradicals contain important symmetries that can be used to construct ODMR mechanisms leading to ground-state spin polarization. Furthermore, the molecular parameters are set in the context of a tris(2,4,6-trichlorophenyl)methyl (TTM) radical dimer covalently tethered at the meta position, demonstrating the feasibility of alternant m-diradicals as molecular color centers.

Chemistry↗

DOE OSTI2020

Minimizing energy demand and environmental impact for sustainable NH 3 and H 2 O 2 production—A perspective on contributions from thermal, electro-, and photo-catalysis

There is an urgent need to provide adequate and sustainable supplies of water and food to satisfy the demand of an increasing population. Catalysis plays important roles in meeting these needs by facilitating the synthesis of hydrogen peroxide that is used in water decontamination and chemicals production, and ammonia that is used as fertilizer. However, these chemicals are currently produced with processes that are either very energy-intensive or environmentally unfriendly. This article offers the perspectives of the challenges and opportunities in the production of these chemicals, focusing on the roles of catalysis in more sustainable, alternative production methods that minimize energy consumption and environmental impact. While not intended to be a comprehensive review, the article provides a critical review of selected literature relevant to its objectives, discusses areas needed for further research, and potential new directions inspired by new developments in related fields. For each chemical, production by thermal, electro-, and photo-excited processes are discussed. Problems that are common to these approaches and their differences are identified and possible solutions suggested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

Knowledge Base for Distributed Spacecraft Mission Design Using the Trade-Space Analysis Tool for Constellations (TAT-C)

Opportunities for multi-point measurements, greater revisit frequency, failure robustness, and improved cost effectiveness motivate consideration of Distributed Spacecraft Missions (DSMs) for future Earth science missions. However, careful analysis is required to assess the distributed sensing capabilities of a constellation compared to more mature monolithic spacecraft while also considering other important dimensions such as cost and risk. The large combinatorial DSM design space limits existing mission analysis tools and exploration methods which emphasize monolithic design variables. The Trade-space Analysis Tool for Constellations (TAT-C) under development at Goddard seeks to enumerate and evaluate alternative mission architectures to minimize cost and maximize scientific return for pre-defined goals during pre-phase A analysis.Similar to other model-centric engineering efforts, efficient data management is a significant challenge for DSM mission analysis. In TAT-C, a Knowledge Base (KB) is envisioned as a cumulative central repository of information and meta-information about DSMs. Initial KB concepts store related data for reuse within or across mission analyses; however, over time, the KB is envisioned to be an important layer to coordinate actions of both human analysts and automated design agents to search a large design space for desirable mission alternatives. Preliminary KB research builds on a modern web technology stack to provide the following functionality: 1) storage of trade-space search requests which set requirements and constraints for DSM concepts, 2) storage of analysis results which quantify performance metrics for evaluated DSM concepts, 3) a RESTful application programming interface (API) for scripted access to data from TAT-C modules, 4) web-based graphical user interface (GUI) for manual access to underlying data, and 5) access control and management restrictions relevant to data protection and security. These efforts have culminated in a prototype KB used by the research team during TAT-C development to assess opportunities for future work.

Pattern Recognition↗

NASA NTRS1997

Low Speed, 2-D Rotor/Stator Active Noise Control at the Source Demonstration

Wake/blade-row interaction noise produced by the Annular Cascade Facility at Purdue University has been modeled using the LINFLO analysis. Actuator displacements needed for complete cancellation of the propagating acoustic response modes have been determined, along with the associated actuator power requirements. As an alternative, weighted least squares minimization of the total far-field sound power using individual actuators has also been examined. Attempts were made to translate the two-dimensional aerodynamic results into three-dimensional actuator requirements. The results lie near the limit of present actuator technology. In order to investigate the concept of noise control at the source for active rotor/stator noise control at the source, various techniques for embedding miniature actuators into vanes were examined. Numerous miniature speaker arrangements were tested and analyzed to determine their suitability as actuators for a demonstration test in the Annular Cascade Facility at Purdue. The best candidates demonstrated marginal performance. An alternative concept to using vane mounted speakers as control actuators was developed and tested. The concept uses compression drivers which are mounted externally to the stator vanes. Each compression driver is connected via a tube to an air cavity in the stator vane, from which the driver signal radiates into the working section of the experimental rig. The actual locations and dimensions of the actuators were used as input parameters for a LINFLO computational analysis of the actuator displacements required for complete cancellation of tones in the Purdue experimental rig. The actuators were designed and an arrangement determined which is compatible with the Purdue experimental rig and instrumentation. Experimental tests indicate that the actuators are capable of producing equivalent displacements greater than the requirements predicted by the LINFLO analysis. The acoustic output of the actuators was also found to be unaffected by the presence of air flow representative of the Purdue experimental rig. A test of the active noise control at the source concept for rotor/stator active noise control was demonstrated. This 2-D test demonstrated conclusively the simultaneous reduction of two acoustic modes. Reductions of over 10 dB were obtained over a wide operating range.

Simonich, John C.↗

DOE OSTI2016

VARIATIONAL PRINCIPLE FOR PLANETARY INTERIORS

In the past few years, the number of confirmed planets has grown above 2000. It is clear that they represent a diversity of structures not seen in our own solar system. In addition to very detailed interior modeling, it is valuable to have a simple analytical framework for describing planetary structures. The variational principle is a fundamental principle in physics, entailing that a physical system follows the trajectory, which minimizes its action. It is alternative to the differential equation formulation of a physical system. Applying the variational principle to the planetary interior can beautifully summarize the set of differential equations into one, which provides us some insight into the problem. From this principle, a universal mass–radius relation, an estimate of the error propagation from the equation of state to the mass–radius relation, and a form of the virial theorem applicable to planetary interiors are derived.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1976

Spacelab cost reduction alternatives study. Volume 1: Executive summary

Alternative approaches to payload operations planning and control and flight crew training are defined for spacelab payloads with the goal of: lowering FY77 and FY 78 costs for new starts; lowering costs to achieve Spacelab operational capability; and minimizing the cost per Spacelab flight. These alternatives attempt to minimize duplication of hardware, software, and personnel, and the investment in supporting facility and equipment. Of particular importance is the possible reduction of equipment, software, and manpower resources such as comtational systems, trainers, and simulators.

Source record↗

DOE OSTI2018

Hydrogen Storage and Fuel Cells

Globe warming and future energy supply are two major challenges facing American public today. To overcome such challenges, it is imperative to maximize the existing fuel utilization with new conversion technologies while exploring alternative energy sources with minimal environmental impact. Hydrogen fuel cell represents a next-generation energy-efficient technology in transportation and stationary power productions. In this presentation, a brief overview of the current technology status of on-board hydrogen storage and polymer electrolyte membrane fuel cell in transportation will be provided. The directions of the future researches in these technologic fields, including a recent “big idea” of “H2@Scale” currently developed at U. S. Department of Energy, will also be discussed.

fuel cells, hydrogen storage↗

DOE OSTI2016

Lifecycle Industry GreenHouse gas, Technology and Energy through the Use Phase (LIGHTEnUP) – Analysis Tool User’s Guide

The LIGHTEnUP Analysis Tool (Lifecycle Industry GreenHouse gas, Technology and Energy through the Use Phase) has been developed for The United States Department of Energy’s (U.S. DOE) Advanced Manufacturing Office (AMO) to forecast both the manufacturing sector and product life-cycle energy consumption implications of manufactured products across the U.S. economy. The tool architecture incorporates publicly available historic and projection datasets of U.S. economy-wide energy use including manufacturing, buildings operations, electricity generation and transportation. The tool requires minimal inputs to define alternate scenarios to business-as-usual projection data. The tool is not an optimization or equilibrium model and therefore does not select technologies or deployment scenarios endogenously. Instead, inputs are developed exogenous to the tool by the user to reflect detailed engineering calculations, future targets and goals, or creative insights. The tool projects the scenario’s energy, CO 2 emissions, and energy expenditure (i.e., economic spending to purchase energy) implications and provides documentation to communicate results. The tool provides a transparent and uniform system of comparing manufacturing and use-phase impacts of technologies. The tool allows the user to create multiple scenarios that can reflect a range of possible future outcomes. However, reasonable scenarios require careful attention to assumptions and details about the future. This tool is part of an emerging set of AMO’s life cycle analysis (LCA) tool such as the Material Flows the Industry (MFI) tool, and the Additive Manufacturing LCA tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Virtual Metering for Monitoring Building Energy Consumption

The United States Department of Energy (DOE) has standard metering requirements of commercial buildings for optimizing energy performance. The guiding principles are to continuously track and optimize energy performance and install building-level meters for electricity, natural gas, and steam. Some buildings at Los Alamos National Laboratory (LANL) have physical submeters monitoring their energy consumption, but these meters have proven to be unreliable. And, in most cases, replacing them has proven to be a slow process. Installing new submeters also requires a temporary lockout of the circuit on which they are being installed. Many buildings at LANL contain laboratories with ongoing experiments or data centers, which makes an equipment power outage nearly impossible to plan. This inability to plan power outages results in long-term submeter failures. Although most submeters are eventually replaced, failures lead to missing consumption data for some unpredictable, extended time. A building automation system (BAS) is a system that provides control and monitoring on a building to maintain the operational performance of the building and occupancy comfort. Many buildings at LANL currently have a BAS, and all new renovations and installs will include installing a BAS if one does not already exist. The intended purpose for a BAS is primarily to monitor the health and efficiency of a building; however, it is also possible to calculate equipment power and energy consumption using BAS information. This project aims to use virtual meters to monitor building energy consumption as a cost-effective and minimally labor-intensive alternative to installing physical submeters. The fault detection and diagnostics tool, SkySpark, provides a centralized database for all the data from the various BAS that are active at LANL. This data includes the information that is needed to create virtual meters for heating, ventilating, and air conditioning (HVAC) systems in most buildings, including heating and cooling loads. 9 This report begins with a detailed summary of the project, including the reasoning, procedure, and results. The specific processes of creating the various virtual meters are then identified. Then the limitations are discussed. And, lastly, the results and future potential are presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗