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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Validation of standardized data formats and tools for ground-level particle-based gamma-ray observatories

Context. Ground-based γ-ray astronomy is still a rather young field of research, with strong historical connections to particle physics. This is why most observations are conducted by experiments with proprietary data and analysis software, as is usual in the particle physics field. However, in recent years, this paradigm has been slowly shifting toward the development and use of open-source data formats and tools, driven by upcoming observatories such as the Cherenkov Telescope Array (CTA). In this context, a community-driven, shared data format (the gamma-astro-data-format, or GADF) and analysis tools such as Gammapy and ctools have been developed. So far, these efforts have been led by the Imaging Atmospheric Cherenkov Telescope community, leaving out other types of ground-based γ-ray instruments. Aims. We aim to show that the data from ground particle arrays, such as the High-Altitude Water Cherenkov (HAWC) observatory, are also compatible with the GADF and can thus be fully analyzed using the related tools, in this case, Gammapy. Methods. We reproduced several published HAWC results using Gammapy and data products compliant with GADF standard. We also illustrate the capabilities of the shared format and tools by producing a joint fit of the Crab spectrum including data from six different γ-ray experiments. Results. We find excellent agreement with the reference results, a powerful confirmation of both the published results and the tools involved. Conclusions. The data from particle detector arrays such as the HAWC observatory can be adapted to the GADF and thus analyzed with Gammapy. A common data format and shared analysis tools allow multi-instrument joint analysis and effective data sharing. To emphasize this, a sample of Crab nebula event lists is made public with this paper. Because of the complementary nature of pointing and wide-field instruments, this synergy will be distinctly beneficial for the joint scientific exploitation of future observatories such as the Southern Wide-field Gamma-ray Observatory and CTA.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction

We present a transition state spectroscopic study of the OH + H2O reaction using the experimental technique of cryogenic Negative Ion Photoelectron Spectroscopy (NIPES). The recorded NIPE spectrum at 193 nm exhibits multiple vibrational progressions that include excitations to the shared H atom antisymmetric stretching mode with an interval of 0.32 eV as well as other progressions, mainly involving the H bending and O…O symmetric stretching modes. The Vertical Detachment Energy (VDE) was measured at 3.53 eV, whereas an upper limit for the Adiabatic Detachment Energy (ADE) was estimated at 2.90 eV. These values are in excellent agreement with the theoretically computed values of 3.51 eV and 2.83 eV respectively, obtained at the CCSD(T)/aug-cc-pV5Z level of theory. The recorded NIPE spectrum is in very good agreement when compared to the one recently reported from four-dimensional Franck-Condon simulations, in which a similar spectral profile was predicted. Besides observing the ground state, a charge-transfer excited state in the form of [OH–(H2O)+] is identified with a relative energy of 1.39 eV, well matching the previous prediction of 1.36 eV. This work was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. The theoretical calculations were conducted on EMSL’s “Cascade” Supercomputer. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Cao, Wenjin↗

DOE OSTI2026

Island influences on plant functional traits and trait–trait associations across species‐ and community‐scales

The island rule predicts gigantism or dwarfism in body size of island species relative to their mainland counterparts. However, whether other functional traits shift and whether trait–trait associations on islands differ between species and community levels remains unclear. We measured 13 carbon- and water-related functional traits in 37 shared tree species across 35 eastern Chinese islands and 66 nearby mainland plots. We examined species-level trait value shifts and associations under the island rule and compared trait associations between species and communities. Most size-related, wood-anatomical, and hydraulic traits shifted on islands, with large values decreasing and small values increasing; yet, their associations remained stable, aligning with the global trait spectrum and trait–trait coevolution. This stability, despite trait value shifts, suggests evolutionary integration of functional strategies. By contrast, island community-scale trait associations diverged from shared species-level patterns and sometimes reversed, such as positive relationships between wood density and resource-acquisitive traits. Community-level trait associations were stronger on islands, likely reflecting constrained environmental filtering and migration limitation. These contrasting patterns suggest that dominant species can restructure trait associations at the community level, with implications for ecosystem functioning and carbon storage, thereby advancing understanding of plant trait strategies in island systems.

Archipelagos↗

DOE OSTI2023

Mathematical modeling of plus-strand RNA virus replication to identify broad-spectrum antiviral treatment strategies

Plus-strand RNA viruses are the largest group of viruses. Many are human pathogens that inflict a socio-economic burden. Interestingly, plus-strand RNA viruses share remarkable similarities in their replication. A hallmark of plus-strand RNA viruses is the remodeling of intracellular membranes to establish replication organelles (so-called “replication factories”), which provide a protected environment for the replicase complex, consisting of the viral genome and proteins necessary for viral RNA synthesis. In the current study, we investigate pan-viral similarities and virus-specific differences in the life cycle of this highly relevant group of viruses. We first measured the kinetics of viral RNA, viral protein, and infectious virus particle production of hepatitis C virus (HCV), dengue virus (DENV), and coxsackievirus B3 (CVB3) in the immuno-compromised Huh7 cell line and thus without perturbations by an intrinsic immune response. Based on these measurements, we developed a detailed mathematical model of the replication of HCV, DENV, and CVB3 and showed that only small virus-specific changes in the model were necessary to describe the in vitro dynamics of the different viruses. Our model correctly predicted virus-specific mechanisms such as host cell translation shut off and different kinetics of replication organelles. Further, our model suggests that the ability to suppress or shut down host cell mRNA translation may be a key factor for in vitro replication efficiency, which may determine acute self-limited or chronic infection. We further analyzed potential broad-spectrum antiviral treatment options in silico and found that targeting viral RNA translation, such as polyprotein cleavage and viral RNA synthesis, may be the most promising drug targets for all plus-strand RNA viruses. Moreover, we found that targeting only the formation of replicase complexes did not stop the in vitro viral replication early in infection, while inhibiting intracellular trafficking processes may even lead to amplified viral growth.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Status, Challenges, and Plans for Consistent Modeling and Evaluation of Fission Data: Nubar, PFNS, and FPY [Slides]

This presentation discusses the importance of consistent evaluations for fission observables. Currently, prompt fission quantities (e.g., neutron multiplicity, neutron energy spectrum, and fission product yields) are evaluated independently of one another, either with separate models or data-only/non-model evaluations (few – if any – shared model inputs) and inconsistencies can arise in evaluated data (e.g. NSE 190, 258 (2018)). They have found that consistent, model-based evaluations lead to more physical constraints on free parameters in the model, more robust predictions for other observables and other isotopes, that there are correlations between the uncertainties on different observables, and that uncertainties can be propagated to unmeasured quantities. They are working on developing models to the point where fission observables are calculated at the quality needed for an evaluation. They are striving to consistently calculate fission observables, such as $\bar{v}$, PFNS, and FPY, to a quality suitable for an evaluation. Current evaluations for fission observables use separate models for each observable (with minimal shared input) or are purely data driven. LANL models, such as the Monte Carlo CGMF and deterministic BeoH, have different strengths; the similar fission fragment initial conditions and decay models leads to consistency between the two codes (FPY can be connected to $\bar{v}$ and PFNS, even when calculated by different codes). Work is underway by Lovell to optimize the models and Neudecker is working to perform detailed uncertainty quantification. The PFNS, in particular, presents a significant challenge.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

On the statistical theory of self-gravitating collisionless dark matter flow

Dark matter, if it exists, accounts for five times as much as the ordinary baryonic matter. Compared to hydrodynamic turbulence, the flow of dark matter might possess the widest presence in our universe. This paper presents a statistical theory for the flow of dark matter that is compared with N-body simulations. By contrast to hydrodynamics of normal fluids, dark matter flow is self-gravitating, long-range, and collisionless with a scale-dependent flow behavior. The peculiar velocity field is of constant divergence nature on small scale and irrotational on large scale. The statistical measures, i.e., correlation, structure, dispersion, and spectrum functions, are modeled on both small and large scales, respectively. Kinematic relations between statistical measures are fully developed for incompressible, constant divergence, and irrotational flow. Incompressible and constant divergence flow share the same kinematic relations for even order correlations. The limiting correlation of velocity $\mathrm{ρ_{L}=1/2}$ on the smallest scale ( r = 0) is a unique feature of collisionless flow (⁠$\mathrm{ρ_{L}=1}$ for incompressible flow). On large scale, transverse velocity correlation has an exponential form $T_{2}∝e^{–r/r_2}$ with a constant comoving scale r 2 =21.3 Mpc/h that may be related to the horizon size at matter–radiation equality. All other correlation, structure, dispersion, and spectrum functions for velocity, density, and potential fields are derived analytically from kinematic relations for irrotational flow. On small scale, longitudinal structure function follows one-fourth law of ${S}_{2}^{1}∝r^{1/4}$. All other statistical measures can be obtained from kinematic relations for constant divergence flow. Vorticity is negatively correlated for scale r between 1 and 7 Mpc/h. Divergence is negatively correlated for r > 30 Mpc/h that leads to a negative density correlation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Designing noise-robust quantum networks coexisting in the classical fiber infrastructure

The scalability of quantum networking will benefit from quantum and classical communications coexisting in shared fibers, the main challenge being spontaneous Raman scattering noise. We investigate the coexistence of multi-channel O-band quantum and C-band classical communications. We characterize multiple narrowband entangled photon pair channels across 1282 nm-1318 nm co-propagating over 48 km of installed standard fiber with record C-band power (>18 dBm) and demonstrate that some quantum-classical wavelength combinations significantly outperform others. We analyze the Raman noise spectrum, optimal wavelength engineering, multi-photon pair emission in entangled photon-classical coexistence, and evaluate the implications for future quantum applications.

Optics↗

DOE OSTI2021

STNS01-21 BEE - FY21 P6-2: Archive, clone, and re-run workflows [Slide]

BEE will give ECP a tool that great simplifies the deployment of containerized workflows on the next generation of pre-exascale and exascale systems, as well as public and private clouds. BEE allows scientists to describe their workflow using the Common Workflow Language and then deploy that workflow across the entire spectrum of systems without having to learn the specifics of each container runtime, HPC resource manager, or cloud API. BEE also streamlines the curation and sharing of common workflows among the scientific community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modified Andronov-Hopf Oscillator-Based Grid-Forming Converter with Emulated Virtual Cable for Enhanced Power Sharing Performance

Nonlinear oscillator-based grid-forming converters offer superior dynamic and steady-state performance, making them an attractive solution for interconnecting renewable resources. This paper proposes a novel modified Andronov-Hopf oscillator to enhance the operating spectrum and facilitate the integration of renewable energy sources. An inner loop controller based on the Lyapunov energy function is implemented to achieve robust stability and performance, while a virtual cable emulation strategy enables seamless parallel operation. Comprehensive modeling and simulation studies validate the effectiveness of the proposed system, demonstrating its capabilities in addressing diverse operating scenarios, including grid faults, renewable energy fluctuations, and parallel operation. The proposed solution exhibits fast transient response, robust stability, and flexible operation, making it a valuable contribution to the field of renewable energy integration. The results of this study can be used to inform the design and implementation of next-generation grid-forming converters, enabling a more sustainable and reliable energy future. Additionally, the proposed system's ability to operate in both grid-connected and islanded modes makes it an ideal candidate for remote and off-grid renewable energy applications. The proposed solution's scalability and modularity also make it suitable for large-scale renewable energy integration. The proposed system is verified through MATLAB/Simulink and PLECS simulations, demonstrating its effectiveness in ensuring robust and efficient operation.

Andronov-Hopf Oscillator (AHO)↗

DOE OSTI2024

Quantum chaos on edge

Recently, the physics of many-body quantum chaotic systems close to their ground states has come under intensified scrutiny. Such studies are motivated by the emergence of model systems exhibiting chaotic fluctuations throughout the entire spectrum [the Sachdev-Ye-Kitaev (SYK) model being a renowned representative] as well as by the physics of holographic principles, which likewise unfold close to ground states. Interpreting the edge of the spectrum as a quantum critical point, here we combine a wide range of analytical and numerical methods to the identification and comprehensive description of two different universality classes: the near edge physics of “sparse” and the near edge of “dense” chaotic systems. The distinction lies in the ratio between the number of a system's random parameters and its Hilbert space dimension, which is exponentially small or algebraically small in the sparse and dense case, respectively. Notable representatives of the two classes are generic chaotic many-body models (sparse) and invariant random matrix ensembles or chaotic gravitational systems (dense). While the two families share identical spectral correlations at energy scales comparable to the level spacing, the density of states and its fluctuations near the edge are different. Considering the SYK model as a representative of the sparse class, we apply a combination of field theory and exact diagonalization to a detailed discussion of its edge spectrum. Conversely, Jackiw-Teitelboim gravity is our reference model for the dense class, where an analysis of the gravitational path integral and random matrix theory reveal universal differences to the sparse class, whose implications for the construction of holographic principles we discuss. Published by the American Physical Society 2024

Altland, Alexander (ORCID:0000000229914805)↗

DOE OSTI2025

Machine learning guided selection of broad-spectrum epitope-specific functional antibodies for "Disease X"

Our project established and demonstrated a transfer learning framework that enables prediction of antibody–antigen interactions across related viruses. The approach focused on three major activities: 1. Conserved region and epitope identification – We compared viral protein structures and sequences to identify shared receptor-binding domains and neutralizing epitope regions across variants and related viruses. These conserved features formed the foundation for discovering broadly functional antibodies. 2. Machine learning model development – We built neural network–based models that integrate epitope features with antibody sequence information. Instead of relying solely on structural or physical properties, the models learned transferable patterns that describe antibody binding potential across different viral families. 3. Transfer learning and validation – Using SARS-CoV-2 and Ebola as source systems, we successfully transferred learned epitope features to predict antibody interactions for SARS CoV-1 and Marburg virus. Iterative cycles of dataset generation, retraining, and evaluation improved generalization and predictive power, ensuring the framework can adapt to new threats.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Co-existence of Heterogeneous Wireless Networks in 2.4 GHz and 5 GHz Spectrum

To achieve automation across different applications, next-generation nuclear power plants are beginning to leverage advanced wireless technologies. The deployment of these wireless technologies is a salient need for modernizing the existing nuclear plants. A “one-size-fits-all” solution cannot be adopted since wireless technologies are selected according to specific application needs, quality of service, and economic restrictions. To balance the trade-off between technical and economic requirements, a multi-band heterogeneous wireless network architecture is needed. However, the co-existence of these multi-band wireless technologies poses numerous challenges. Due to factors including dissimilarity in channel access mechanisms, transmit power levels, distance between nodes, and interference among co-existing solutions, performance can be seriously degraded, leading to very low signal-to-noise ratio. This report builds on our previous study, "Experimental Evaluation of Interference in 2.4 GHz Wireless Network," which analyzed the performance of wireless communication technologies such as Wi-Fi, Zigbee, and Bluetooth co-existing within the 2.4 GHz band. We now extend this study by developing a new upper-layer approach that uses rate control to create temporary opportunities for signal transmission while using the shared band. Unlike existing work in the literature, our approach does not require modifications at the link or physical layers of the network. Further, we extend our work to explore the co-existence of Wi-Fi and fifth-generation (5G) in the 5 GHz unlicensed spectrum, using both experiments and simulations. This report provides a technical foundation for understanding the operational designs of Wi-Fi and 5G in the unlicensed band and evaluates their performance when these networks co-exist. Our findings show that the performance of 5G can be improved by controlling the Wi-Fi’s packet rate at the upper layer.

42 ENGINEERING↗

DOE OSTI2024

Novel Z-DNA binding domains in giant viruses

Z-nucleic acid structures play vital roles in cellular processes and have implications in innate immunity due to their recognition by Zα domains containing proteins (Z-DNA/Z-RNA binding proteins, ZBPs). Although Zα domains have been identified in six proteins, including viral E3L, ORF112, and I73R, as well as, cellular ADAR1, ZBP1, and PKZ, their prevalence across living organisms remains largely unexplored. In this study, we introduce a computational approach to predict Zα domains, leading to the revelation of previously unidentified Zα domain-containing proteins in eukaryotic organisms, including non-metazoan species. Our findings encompass the discovery of new ZBPs in previously unexplored giant viruses, members of the Nucleocytoviricota phylum. Through experimental validation, we confirm the Zα functionality of select proteins, establishing their capability to induce the B-to-Z conversion. Additionally, we identify Zα-like domains within bacterial proteins. While these domains share certain features with Zα domains, they lack the ability to bind to Z-nucleic acids or facilitate the B-to-Z DNA conversion. Our findings significantly expand the ZBP family across a wide spectrum of organisms and raise intriguing questions about the evolutionary origins of Zα-containing proteins. Moreover, our study offers fresh perspectives on the functional significance of Zα domains in virus sensing and innate immunity and opens avenues for exploring hitherto undiscovered functions of ZBPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

US Perspectives on the Conventional/Nuclear Interactions and the Impacts on Nuclear Escalation Risks and Future Arms Control Prospects

This short paper is organized around a few discrete questions. How have U.S. perspectives on conventional and nuclear interactions evolved in recent years? How have these changing perspectives shaped U.S. thinking on perceived nuclear escalation risks with Russia, both long standing and newly emerged? And finally, what do these U.S. perceptions of interactions and risks mean for future potential arms control either in the conventional or nuclear arena? The answers to these questions appear to show some promise for future work in this area. Conventional and nuclear interactions are increasing, and thus the two domains cannot be kept as deliberately or artificially separated as in the past. There is a growing mutual recognition regarding the interplay between conventional and nuclear capabilities in the strategic stability equation. There is also an increasingly shared recognition in the United States and Russia that nuclear escalation risks are likely to originate in conventional crises or conflict, placing an imperative on some form of conflict prevention procedures at the lower end of the spectrum. This requirement suggests some potential areas for risk reduction measures outside of those traditionally considered in conventional and nuclear arms control over the past several decades.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2022

One fold, many functions—M23 family of peptidoglycan hydrolases

Bacterial cell walls are the guards of cell integrity. They are composed of peptidoglycan that provides rigidity to sustain internal turgor and ensures isolation from the external environment. In addition, they harbor the enzymatic machinery to secure cell wall modulations needed throughout the bacterial lifespan. The main players in this process are peptidoglycan hydrolases, a large group of enzymes with diverse specificities and different mechanisms of action. They are commonly, but not exclusively, found in prokaryotes. Although in most cases, these enzymes share the same molecular function, namely peptidoglycan hydrolysis, they are leveraged to perform a variety of physiological roles. A well-investigated family of peptidoglycan hydrolases is M23 peptidases, which display a very conserved fold, but their spectrum of lytic action is broad and includes both Gram- positive and Gram- negative bacteria. In this review, we summarize the structural, biochemical, and functional studies concerning the M23 family of peptidases based on literature and complement this knowledge by performing large-scale analyses of available protein sequences. This review has led us to gain new insight into the role of surface charge in the activity of this group of enzymes. We present relevant conclusions drawn from the analysis of available structures and indicate the main structural features that play a crucial role in specificity determination and mechanisms of latency. Our work systematizes the knowledge of the M23 family enzymes in the context of their unique antimicrobial potential against drug-resistant pathogens and presents possibilities to modulate and engineer their features to develop perfect antibacterial weapons.

Razew, Alicja↗

DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗

DOE OSTI2021

Hydrothermal Liquefaction: Path to Sustainable Aviation Fuel

A variety of technologies are currently under development for producing sustainable aviation fuel (SAF), and one of the most promising technologies is the hydrothermal liquefaction (HTL) of low-cost waste feedstocks. Organizations across the globe are conducting research and development on HTL technology at scales varying from the laboratory to demonstrations focused on various aspects of technology development. The identification of more advanced and sustainable solutions to maximize the fuel yield while optimizing fuel properties and achieving cost parity with conventional fuels is the major focus in developing HTL technology. This workshop on the application of HTL to produce SAF, coordinated by the U.S. Department of Energy Bioenergy Technologies Office, Commercial Aviation Alternative Fuels Initiative, and Pacific Northwest National Laboratory (PNNL), was held virtually on November 17–19, 2020. A broad spectrum of experts from industry, academia, national laboratories, and government from across the globe participated in the workshop, contributing their ideas, insights, and perspectives. A series of keynote presentations, plenary presentations, and breakout sessions provided an interdisciplinary framework for sharing information and building collaboration. This document provides an overview of the content discussed in the presentations as well as the breakout session discussion. Diverse stakeholder perspectives were gathered, and this wealth of information collectively provides an update on the current state of the field and identifies the key research opportunities.

09 BIOMASS FUELS↗

DOE OSTI2023

Freewheeling: What Six Locations, 61,000 Trips, and 242,000 Miles in Colorado Reveal About How E-Bikes Improve Mobility Options

E-bikes have been quickly growing in popularity in recent years. Access to e-bikes poses an opportunity to improve mobility options as a comparatively inexpensive yet similarly convenient alternative to car ownership. This study focuses on the outcomes of the CanBikeCO program developed by the Colorado Energy Office (CEO) that provided e-bikes to low-income users in sites across Colorado. This is the first large-scale, longitudinal evaluation of how privately-owned e-bikes are used, revealing energy, emissions, and behavior implications. The evaluation indicates that e-bikes primarily replaced driving alone. They were primarily used to access employment opportunities, although their use spanned the spectrum of mobility needs. They were popular among low-income, disadvantaged participants, with the greatest usage in the < $25,000 income bracket and by those who did not have access to a household vehicle. They have similar proportions to driving alone and shared rides for trips under 5 miles, so are a viable alternative for the majority of trips in the United States. Finally, they are competitive with cars in the number of destinations that can be reached in a given time, especially in urban cores and areas with good bicycling infrastructure. Analysis of the CanBikeCO pilot program revealed that e-bikes are a viable alternative to larger motorized modes, particularly for disadvantaged communities who may not have a variety of other mobility options. With supporting land use and infrastructure, their high energy efficiency can support substantial energy and emissions impacts due to mode shift, even in smaller communities. We will expand on these themes in a comprehensive paper to be released later this year.

33 ADVANCED PROPULSION SYSTEMS↗