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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Minimum fuel trajectories for round trip lunar missions

In this work, a study about minimum fuel trajectories in a round trip journey to the Moon is presented. It is assumed that the velocity changes are instantaneous, that is, the propulsion system is capable of delivering impulses such that the fuel consumption is represented by the total velocity increment applied to the space vehicle. It is also assumed that the velocity increments are applied tangentially to the terminal orbits, and, the outgoing trip and the return trip are analyzed separately such that the whole mission is performed with four impulses (two impulses in each trip). The mathematical models used to describe the motion of the space vehicle are three: the lunar patched-conic approximation; the classic planar circular restricted three-body problem, and, the planar bi-circular restricted four-body problem (PBR4BP). For computing the optimal trajectories, the Sequential Gradient-Restoration Algorithm with constraints is used. The influence of the Sun on round trip lunar missions is analyzed through the PBR4BP model. For all models, the trajectories studied are direct ascent maneuvers, and, both the outgoing and return trips are considered. The results obtained through the different models are compared with each other. The optimal results for the PBR4BP model show that a small reduction of the fuel consumption can be achieved if the initial phase angle of the Sun is chosen properly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Determining the minimum required uranium carbide content for HTGR UCO fuel kernels

There are three important failure mechanisms that must be controlled in high-temperature gas-cooled reactor (HTGR) fuel for certain higher burnup applications are SiC layer rupture, SiC corrosion by CO, and coating compromise from kernel migration. All are related to high CO pressures stemming from free O generated when uranium present as UO 2 fissions and the O is not subsequently bound by other elements. Furthermore, in the HTGR UCO kernel design, CO buildup from excess O is controlled by the inclusion of additional uranium in the form of a carbide, UC x . An approach for determining the minimum UC x content to ensure negligible CO formation was developed and demonstrated using CALPHAD models and the Serpent 2 reactor physics and depletion analysis tool. Our results are intended to be more accurate than previous estimates by including more nuclear and chemical factors, in particular the effect of transmutation products on the oxygen distribution as the fuel kernel composition evolves with burnup.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Prediction of α $IIb$ $β$ 3 integrin structures along its minimum free energy activation pathway

The adhesion protein integrin is a transmembrane heterodimer that plays a pivotal role in cellular processes such as cell signaling and cell migration. To execute its function, integrin undergoes extensive conformational changes from a bent-closed to an extended-open state. Resolving the structures across these changes remains a challenge with both experimental and computational methods, but it is crucial for understanding the activation mechanism of integrin. We address this challenge for the platelet integrin α IIb β 3 by employing finite temperature string method with structures of the images along the initial guess path generated by a multiscale data-driven framework. The full-length all-atom structures along the resulting minimum free energy path between the inactive bent-closed and active extended-open states of α IIb β 3 integrin are consistent with a variety of experimentally resolved structures. Changes in these predicted structures along the path show that the extension and separation of the α and β subunits from the bent-closed to the extended-open state require correlated movements between the subdomain pairs in α IIb β 3 . Furthermore, these results provide new insights into integrin activation mechanism, and the predicted structures have potential applications in guiding the design of integrin-targeting therapeutics.

Dasetty, Siva [University of Chicago, IL (United S↗
DOE OSTI2021

Influence of alkali-silica reaction on the shear capacity of reinforced concrete beams with minimum transverse reinforcement

A growing number of critical concrete infrastructure are affected by alkali-silica reaction (ASR) damage such as the Seabrook Nuclear Power Plant in New Hampshire, Parker arch-gravity dam in Arizona, and several highway bridges in California and Texas. ASR causes expansion and cracking and degrades the concrete mechanical properties. Despite a wealth of material level studies there is still limited large-scale experimental data regarding the effects of ASR on reinforced concrete (RC) members. Due to the brittle nature of the shear failure in RC structures, this study focuses on the shear response of full-scale ASR damaged RC beams with minimum shear reinforcement. Six RC beams were built with different levels of ASR susceptibility and conditioned in different environments during which continuous expansion monitoring was performed. The beams all contained reactive fine aggregate (sand) and two of them had additional alkali, 1.25% by weight of cement, to accelerate ASR. The highest expansion rate of the beams happened during the first 150 days and the expansions stayed constant after 240 days and 330 days for beams conditioned in outdoor and laboratory conditions, respectively, until the last measurement at 575 days. The highest expansion, 0.4%, was seen in the beams with additional alkali and conditioned outside with regular water spray. Out of the six beams, three were selected at different levels of ASR damage and two shear tests were performed on the minimally reinforced spans close to the ends of each beam. Results indicated that beams gain shear strength from ongoing cement hydration in the presence of moisture for ASR expansions less than 0.2%. Compared to one of the beams with 0.2% ASR expansion, one of the other samples with 0.4% expansion lost 6% of its shear strength, 25% of its shear stiffness, and showed about two times larger shear cracks and shear deformations at peak load. Finally, the shear reinforcement yielded at 20% less load in the beam with 0.4% expansion compared to the beam with 0.2% expansion.

42 ENGINEERING↗
DOE OSTI2020

Empirical correlations for prediction of minimum miscible pressure and near-miscible pressure interval for oil and CO 2 systems

Although near-miscible CO 2 flooding has recently received considerable attention, no criteria are available to predict its applicability to a specific reservoir. Evaluating the viability of near-miscible flooding requires experimental exploration of a specific region in pressure–temperature space. The near-miscible pressure field is bounded on one side in P, T space by the MMP (minimum miscible pressure). This paper provides robust empirical correlations to estimate the MMP for both pure and impure CO 2 and for prediction of the near-miscible pressure region for CO 2 -oil. Many slim tube analyses, lacking high density data points, systematically underestimate the MMP, when the near miscible region is not accounted for. They are based on 147 published data sets that include: slim tube experimental determination of MMP; interfacial tension (IFT) between oil and CO 2 ; concentration of solution gas; and purity of the CO 2 . This paper is the first to begin a systematic exploration of the pressure-temperature space within which near-miscible effects characterize CO 2 floods. Our new correlations provide a basis for identifying and investigating the nature of near miscible effects associated with existing CO 2 floods. For a case study of an offshore field we determined that lower and upper pressure boundaries for effective near-miscible flooding, are 0.87 MMP and 1.07 MMP at reservoir temperatures. The proposed model is the first empirical correlation for the prediction of near-miscible pressure region, it will provide the basis for both screening the relative potential of oil reservoirs for economically viable miscible or near-miscible CO 2 -flooding.

42 ENGINEERING↗
DOE OSTI2014

Electronic structures, elastic properties, and minimum thermal conductivities of cermet M{sub 3}AlN

The electronic structures and elastic anisotropies of cubic Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN are investigated by pseudopotential plane-wave method based on density functional theory. At the Fermi level, the electronic structures of these compounds are successive with no energy gap between conduct and valence bands, and exhibit metallicity in ground states. In valence band of each partial density of states, the different orbital electrons indicate interaction of corresponding atoms. In addition, the anisotropy of Hf{sub 3}AlN is found to be significantly different from that of Ti{sub 3}AlN and Zr{sub 3}AlN, which involve the differences in the bonding strength. It is notable that Hf{sub 3}AlN is a desired thermal barrier material with the lowest thermal conductivity at high temperature among the three compounds. - Graphical abstract: 1.Young's moduli of anti-perovskite Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN in full space. 2.Electron density differences on crystal planes (1 0 0), (2 0 0), and (1 1 0) of anti-perovskite Zr{sub 3}AlN. - Highlights: • We calculated three anti-perovskite cermets with first-principles theory. • We illustrated 3D Young modulus and found the anomalous anisotropy. • We explained the anomaly and calculated the minimum thermal conductivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Meta-equilibrium transition microstructure for maximum austenite stability and minimum hardness in a Ti-stabilized supermartensitic stainless steel

We report that the maximization of stable reverted austenite at room temperature through inter-critical tempering is a widely used method to reduce hardness in supermartensitic stainless steels. Nevertheless, partial martensitic transformation might occur due to insufficient compositional stabilization. In this work, we conducted a time-resolved triple-step inter-critical tempering, specially designed to obtain maximum austenite stability and minimum hardness through the progressive suppression of the martensitic transformation. The mechanism behind the progressive increase in stable reverted austenite was the generation of a meta-equilibrium state, which imposed a limit in both high temperature austenite reversion and room temperature austenite stabilization. Such limit corresponded to the high temperature volume fraction of austenite, obtained right before cooling from the first cycle. Additionally, this effect was associated to the Ni-rich fresh martensite laths acting as local Ni compositional pockets, providing site-specific austenite reversion; and to the suppression of any additional nucleation at the Ni-poor matrix as the T0 temperature for austenite reversion was strongly increased. The softening mechanism was mainly controlled by the carbon arrest effect by the precipitation of Ti (C, N), which was completed after the first tempering cycle. Nevertheless, maximizing reverted austenite and suppressing fresh martensite at room temperature did not result in additional hardness reductions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of the Injection Pressure on Enhancing Oil Recovery in Shale Cores during the CO 2 Huff-n-Puff Process When It Is above and below the Minimum Miscibility Pressure

In CO 2 injection, there is a minimum miscibility pressure (MMP) above that CO 2 can be miscible with oil, so that oil recovery will be high. This work is to investigate the effect of the injection pressure on enhanced oil recovery in shale oil cores under huff-n-puff CO 2 injection, when the pressure is above and below the MMP. We first estimated the MMP for a Wolfcamp oil using slimtube tests. The slimtube test results showed that the estimated MMP for the CO 2 –Wolfcamp crude oil system was about 1620 psi at 104 °F. After that, we conducted 15 CO 2 huff-n-puff experiments using three different Wolfcamp shale cores at pressures below and above the MMP. These pressures were 1200, 1600, 1800, 2000, and 2400 psi. Each huff-n-puff test has 7 cycles. The huff-n-puff experiments for three cores showed that, below the MMP, the injection pressure had a significant effect on enhancing oil recovery. Higher than the MMP, the increased pressure further increased the oil recovery until the injection pressure was about 200 psi higher than the MMP. In the extremely low-permeability shale oil cores, additional pressure is needed to push gas into the deeper core to be miscible with the crude oil inside the core. The results indicated that, to have a high oil recovery in shale oil reservoirs during the CO 2 huff-n-puff process, the injection pressure should be higher (at least 200 psi in this case) than the MMP estimated from slimtube tests.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗
DOE OSTI2019

Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method

Spin-dependent processes involving nonadiabatic transitions between electronic states with different spin multiplicities play important roles in the chemistry of complex systems. The rates of these processes can be predicted based on the molecular properties at the minimum energy crossing point (MECP) between electronic states. We present the development of the MECP search technique within the fragment molecular orbital (FMO) method applicable to large complex systems. The accuracy and scalability of the new method is demonstrated on several models of the metal-sulfur protein rubredoxin. The effect of the model size on the MECP geometry and relative energy is discussed. The fragment energy decomposition and spin density delocalization analyses reveal how different protein residues and solvent molecules contribute to stabilization of the spin states. The developed FMO-MECP method can help to clarify the role of nonadiabatic spin-dependent processes in complex systems and can be used for designing mutations aimed at controlling these processes in metalloproteins, including spin-dependent catalysis and electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical intersections. Here, in this work, we develop interstate coupling vectors (ISCs) for CMS-PDFT in the OpenMolcas and PySCF/mrh electronic structure packages. Yet, the main focus of this work is using ISCs to calculate minimum-energy conical intersections (MECIs) by CMS-PDFT. This is performed using the projected constrained optimization method in OpenMolcas, which uses ISCs to restrain the iterations to the conical intersection seam. We optimize the S 1 /S 0 MECIs for ethylene, butadiene, and benzene and show that CMS-PDFT gives smooth PESs in the vicinities of the MECIs. Furthermore, the CMS-PDFT MECIs are in good agreement with the MECI calculated by the more expensive XMS-CASPT2 method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizing minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm -2 in both carbonate and ether electrolyte. Furthermore, the advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Viral community analysis in a marine oxygen minimum zone indicates increased potential for viral manipulation of microbial physiological state

Microbial communities in oxygen minimum zones (OMZs) are known to have significant impacts on global biogeochemical cycles, but viral influence on microbial processes in these regions are much less studied. Here we provide baseline ecological patterns using microscopy and viral metagenomics from the Eastern Tropical North Pacific (ETNP) OMZ region that enhance our understanding of viruses in these climate-critical systems. While extracellular viral abundance decreased below the oxycline, viral diversity and lytic infection frequency remained high within the OMZ, demonstrating that viral influences on microbial communities were still substantial without the detectable presence of oxygen. Viral community composition was strongly related to oxygen concentration, with viral populations in low-oxygen portions of the water column being distinct from their surface layer counterparts. However, this divergence was not accompanied by the expected differences in viral-encoded auxiliary metabolic genes (AMGs) relating to nitrogen and sulfur metabolisms that are known to be performed by microbial communities in these low-oxygen and anoxic regions. Instead, several abundant AMGs were identified in the oxycline and OMZ that may modulate host responses to low-oxygen stress. We hypothesize that this is due to selection for viral-encoded genes that influence host survivability rather than modulating host metabolic reactions within the ETNP OMZ. Together, this study shows that viruses are not only diverse throughout the water column in the ETNP, including the OMZ, but their infection of microorganisms has the potential to alter host physiological state within these biogeochemically important regions of the ocean.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Developing an in silico minimum inhibitory concentration panel test for Klebsiella pneumoniae

Here, antimicrobial resistant infections are a serious public health threat worldwide. Whole genome sequencing approaches to rapidly identify pathogens and predict antibiotic resistance phenotypes are becoming more feasible and may offer a way to reduce clinical test turnaround times compared to conventional culture-based methods, and in turn, improve patient outcomes. In this study, we use whole genome sequence data from 1668 clinical isolates of Klebsiella pneumoniae to develop a XGBoost-based machine learning model that accurately predicts minimum inhibitory concentrations (MICs) for 20 antibiotics. The overall accuracy of the model, within ± 1 two-fold dilution factor, is 92%. Individual accuracies are >= 90% for 15/20 antibiotics. We show that the MICs predicted by the model correlate with known antimicrobial resistance genes. Importantly, the genome-wide approach described in this study offers a way to predict MICs for isolates without knowledge of the underlying gene content. This study shows that machine learning can be used to build a complete in silico MIC prediction panel for K. pneumoniae and provides a framework for building MIC prediction models for other pathogenic bacteria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

A minimum information standard for reproducing bench-scale bacterial cell growth and productivity

Reproducing, exchanging, comparing, and building on each other’s work is foundational to technology advances. Advancing biotechnology calls for reliable reuse of engineered organisms. Reliable reuse of engineered organisms requires reproducible growth and productivity. Here, we identify the experimental factors that have the greatest effect on the growth and productivity of our engineered organisms in order to demonstrate reproducibility for biotechnology. Here, we present a draft of a Minimum Information Standard for Engineered Organism Experiments based on this method. We evaluate the effect of 22 factors on Escherichia coli engineered to produce the small molecule lycopene, and 18 factors on E. coli engineered to produce red fluorescent protein. Container geometry and shaking have the greatest effect on product titer and yield. We reproduce our results under two different conditions of reproducibility: conditions of use (different fractional factorial experiments), and time (48 biological replicates performed on 12 different days over four months).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Determining the Minimum Phase‐to‐Phase Gap Distance for Unconventional Transmission Lines Using Numerical Method

With the increasing demand for power transmission, compact, high surge impedance loading (HSIL) high-voltage transmission lines have emerged as a viable solution due to their reduced land acquisition costs and higher power delivery capability. The compactness of a transmission line depends on effective insulation coordination, particularly in determining the phase-to-phase clearance, which is governed by the critical flashover voltage under switching and lightning overvoltage conditions. Traditional methods for phase-to-phase clearance rely on empirical formulas derived from experimental data, which are convenient for conventional high-voltage lines. However, unconventional HSIL lines require a faster and more adaptable evaluation method, as they involve optimized conductor positioning to reduce right-of-way requirements while enhancing natural power loadability. This study presents a simplified numerical approach to determine the minimum phase-to-phase gap, utilizing arc propagation viability curves, and offers an efficient alternative to conventional empirical methods. The proposed method was successfully applied to a 500 kV conventional line as well as 500 and 735 kV unconventional line designs, demonstrating its capability in accurately assessing insulation requirements. Results reveal that the method can support reduced gap clearances while still maintaining reliability, thereby validating its usefulness in optimizing compact transmission line configurations.

Arafat, Easir [The University of Texas at Dallas, ↗
DOE OSTI2012

Introducing minimum Fisher regularisation tomography to AXUV and soft x-ray diagnostic systems of the COMPASS tokamak

The contribution focuses on plasma tomography via the minimum Fisher regularisation (MFR) algorithm applied on data from the recently commissioned tomographic diagnostics on the COMPASS tokamak. The MFR expertise is based on previous applications at Joint European Torus (JET), as exemplified in a new case study of the plasma position analyses based on JET soft x-ray (SXR) tomographic reconstruction. Subsequent application of the MFR algorithm on COMPASS data from cameras with absolute extreme ultraviolet (AXUV) photodiodes disclosed a peaked radiating region near the limiter. Moreover, its time evolution indicates transient plasma edge cooling following a radial plasma shift. In the SXR data, MFR demonstrated that a high resolution plasma positioning independent of the magnetic diagnostics would be possible provided that a proper calibration of the cameras on an x-ray source is undertaken.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗