Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Coupled processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The role of thermodynamic features on the functional activity of electron bifurcating enzymes

Electron bifurcation is a biological mechanism to drive a thermodynamically unfavorable redox reaction through direct coupling with an exergonic reaction. This process allows microorganisms to generate high energy reducing equivalents in order to sustain life and is often found in anaerobic metabolism, where the energy economy of the cell is poor. Recent work has revealed details of the redox energy landscapes for a variety of electron bifurcating enzymes, greatly expanding the understanding of how energy is transformed by this unique mechanism. Here we highlight the plasticity of these emerging landscapes, what is known regarding their mechanistic underpinnings, and provide a context for interpreting their biochemical activity within the physiological framework. Here, we conclude with an outlook for propelling the field toward an integrative understanding of the impact of electron bifurcation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Sensitivity evaluation of the Kudryavtsev permafrost model

Modeling is an important way to assess current and future permafrost spatial distribution and dynamics, especially in data poor areas like the Arctic region. Here, we evaluate a physics-based analytical model, Kudryavtsev's active layer model, which is widely used because it has relatively few data requirements. This model was recently incorporated into a component modeling toolbox, allowing for coupled modeling of permafrost and geomorphic processes over geological timescales. However, systematic quantitative assessment of the influence of its controlling parameters on permafrost temperature and active layer thickness predictions has not been undertaken before. In this work, we investigate the sensitivity of the Kudryavtsev's active layer model by Monte Carlo simulations to generate probability distributions for input parameters and compare predictions with a comprehensive benchmark dataset of in-situ permafrost observations over entire Alaska. Predicted permafrost surface temperature is highly dependent on mean annual air temperature (r = 0.78 on average), annual temperature amplitude (–0.41), and winter-averaged snow thickness (0.30). Uncertainty of predicted permafrost temperature is relatively small (RMSE = 1 °C), when air temperature and snow depth are well constrained. Similarly, RMSE between simulated and observed ALT at stations is ~0.08 m. However, under given air temperature and snow conditions, soil water content bias can significantly affect modeled active layer thickness (RMSE = 0.1 m or 40% of the observed active layer thickness). If soil water content has a large bias, improvements in other parameters may not significantly improve the active layer predictions of the Kudryavtsev's model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water

Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a simple physical picture, elucidating the roles of different interactions in nucleation processes. In this study, we make use of three complementary techniques to disentangle the role played by short- and long-range interactions in solvent-mediated nucleation. Specifically, the first approach we utilize is the local molecular field (LMF) theory to renormalize long-range Coulomb electrostatics. Second, we use well-tempered metadynamics to speed up rare events governed by short-range interactions. Third, the deep learning-based State Predictive Information Bottleneck approach is employed in analyzing the reaction coordinate of the nucleation processes obtained from the LMF treatment coupled with well-tempered metadynamics. We find that the two-step nucleation mechanism can largely be captured by the short-range interactions, while the long-range interactions further contribute to the stability of the primary crystal state under ambient conditions. Furthermore, by analyzing the reaction coordinate obtained from the combined LMF-metadynamics treatment, we discern the fluctuations on different time scales, highlighting the need for long-range interactions when accounting for metastability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spray Manufacturing Thermal Insulation Composites

Cellulose-based thermal insulation materials present significant potential for modern green building applications due to their inherent carbon sequestration properties. However, traditional manufacturing of composites often results in the limited thermal insulation performance and embodied carbon footprint due to an increased density from material shrinkage and higher energy consumption during the water-based slurry drying process. Here, we report solvent spraying coupled with dry powder feedstock to manufacture highly porous silica/straw insulation composites. The manufactured composite exhibits negligible shrinkage with the density of 0.08 g/cm 3 , thermal conductivity of 27.8 mW/(m·K), flexural modulus of 3.1 MPa, and compressive modulus of 0.89 MPa. Additionally, the prepared composite demonstrates fire retardancy (burning rate of 0.5 mm/min) and recyclability (99%). Furthermore, this solvent-spraying strategy opens up opportunities of energy-efficient insulation materials for carbon-sequestration building sectors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks

Single-site catalysts with active species anchored over metal–organic framework (MOF) supports have garnered significant interest in recent years. Catalysts with vanadium oxide (VO x ) species immobilized over Zr-NU-1000 and Hf-MOF-808 (which have nodes containing six Zr (IV) or Hf (IV) ions, respectively) were recently characterized experimentally and were reported to be active for the selective oxidation of benzyl alcohol to benzaldehyde. Here, we report a detailed computational investigation of these VO x -incorporated MOF catalysts (V-MOF) by employing density functional theory. Based on the mode of VO x attachment, various structures are explored, and their relative stabilities and computed IR spectral features are reported. Mechanisms for the selective oxidation reaction are investigated. The analysis of electron flow in the turnover-limiting C–H activation step shows that the hydrogen-atom abstraction process involves a concerted proton-coupled electron-transfer mechanism. Here, the results of this study suggest that in addition to the identity of the metal in the node, the MOF node architecture plays a crucial role in driving the catalytic activities of V-MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electrodepositing Textured Sn Film as a Highly Reversible Anode for Aqueous Batteries

Electrodepositing metal materials in large capacity, at low potential, and with high reversibility serves as the foundation for any aqueous rechargeable battery chemistry to realize the promises of high energy, low cost, and high safety. However, such a foundation is not solid because of the natural tendency of metals to form irregular, nonplanar, and often dendritic morphologies during electrochemical crystallization, which is further amplified in an acidic environment due to the faster kinetics of the coupled proton and mass-transport processes between hydrated metal ions and free metal atoms. As a typical representative, tin metal (Sn 0 ) has potential to achieve high energy in acidic batteries, but its nonuniform large-particle morphology, obtained from traditional electrodeposition, leads to dead Sn 0 formation and deteriorating reversibility, accompanied by the sustained hydrogen evolution reaction (HER) and active Sn 0 loss. Here, in this study, we report quaternary onium salts as effective interfacial cocations that, via selective adsorption, steadily texturize Sn 0 deposition along the (211) plane, which is intrinsically inert to the HER, thus regulating the film deposition process by favoring the formation of planar Sn 0 film. Such Sn 0 film brings exceptional reversibility in acidic electrolytes, which translates into sustained cycling stability at applicable areal capacities in both anode-half cells (similar to 1500 deposition/dissolution cycles at 5 mAh cm -2 ) and full cells (350 charge/discharge cycles at 5 mAh cm -2 ). Textured electrodeposition with intrinsic HER-suppression capability provides a universal solution for diverse metal anode materials in rechargeable energy-dense aqueous batteries.

Sn metal↗
DOE OSTI2020

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Using metacommunity ecology to understand environmental metabolomes

Abstract Environmental metabolomes are fundamentally coupled to microbially-linked biogeochemical processes within ecosystems. However, significant gaps exist in our understanding of their spatiotemporal organization, limiting our ability to uncover transferrable principles and predict ecosystem function. We propose that a theoretical paradigm, which integrates concepts from metacommunity ecology, is necessary to reveal underlying mechanisms governing metabolomes. We call this synthesis between ecology and metabolomics ‘meta-metabolome ecology’ and demonstrate its utility using a mass spectrometry dataset. We developed three relational metabolite dendrograms using molecular properties and putative biochemical transformations and performed ecological null modeling. Based upon null modeling results, we show that stochastic processes drove molecular properties while biochemical transformations were structured deterministically. We further suggest that potentially biochemically active metabolites were more deterministically assembled than less active metabolites. Understanding variation in the influences of stochasticity and determinism provides a way to focus attention on which meta-metabolomes and which parts of meta-metabolomes are most likely to be important to consider in mechanistic models. We propose that this paradigm will allow researchers to study the connections between ecological systems and their molecular processes in previously inaccessible detail.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Data-driven design of molecular nanomagnets

Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, here we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis shows that the Arrhenius energy barrier correlates unexpectedly well with the magnetic memory. Furthermore, as both Orbach and Raman processes can be affected by vibronic coupling, chemical design of the coordination scheme may be used to reduce the relaxation rates. Indeed, only bis-phthalocyaninato sandwiches and metallocenes, with rigid ligands, consistently present magnetic memory up to high temperature. Analysing magnetostructural correlations, we offer promising strategies for improvement, in particular for the preparation of pentagonal bipyramids, where even softer complexes are protected against molecular vibrations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

High-Q cavity interface for color centers in thin film diamond

Quantum information technology offers the potential to realize unprecedented computational resources via secure channels distributing entanglement between quantum computers. Diamond, as a host to optically-accessible spin qubits, is a leading platform to realize quantum memory nodes needed to extend such quantum links. Photonic crystal (PhC) cavities enhance light-matter interaction and are essential for an efficient interface between spins and photons that are used to store and communicate quantum information respectively. Here, we demonstrate one- and two-dimensional PhC cavities fabricated in thin-film diamonds, featuring quality factors (Q) of 1.8 × 10 5 and 1.6 × 10 5 , respectively, the highest Qs for visible PhC cavities realized in any material. Importantly, our fabrication process is simple and high-yield, based on conventional planar fabrication techniques, in contrast to the previous with complex undercut processes. We also demonstrate fiber-coupled 1D PhC cavities with high photon extraction efficiency, and optical coupling between a single SiV center and such a cavity at 4 K achieving a Purcell factor of 18. The demonstrated photonic platform may fundamentally improve the performance and scalability of quantum nodes and expedite the development of related technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

High-power Mg batteries enabled by heterogeneous enolization redox chemistry and weakly coordinating electrolytes

Magnesium batteries have long been pursued as potentially low-cost, high-energy and safe alternatives to Li-ion batteries. However, Mg 2+ interacts strongly with electrolyte solutions and cathode materials, leading to sluggish ion dissociation and diffusion, and consequently low power output. Here we report a heterogeneous enolization chemistry involving carbonyl reduction (C=O ↔ C–O-), which bypasses the dissociation and diffusion difficulties, enabling fast and reversible redox processes. This kinetically favoured cathode is coupled with a tailored, weakly coordinating boron cluster-based electrolyte that allows for dendrite-free Mg plating/stripping at a current density of 20 mA cm -2 . The combination affords a Mg battery that delivers a specific power of up to 30.4 kW kg -1 , nearly two orders of magnitude higher than that of state-of-the-art Mg batteries. Here, the cathode and electrolyte chemistries elucidated here propel the development of magnesium batteries and would accelerate the adoption of this low-cost and safe battery technology.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydrogen storage and geo-methanation in a depleted underground hydrocarbon reservoir

Coupling of power-to-gas processes with underground gas storage could effectively allow surplus electricity to be stored for later use. Depleted hydrocarbon reservoirs could be used as stores, but practical experience of hydrogen storage in such sites is limited. Here we present data from a field trial that stored 119,353 m 3 of hydrogen admixed to natural gas in a depleted hydrocarbon reservoir. After 285 days, hydrogen recovery was 84.3%, indicating the process’s technical feasibility. Additionally, we report that microbes mediated hydrogen conversion to methane. In laboratory experiments studying mesocosms that mimic real reservoirs, hydrogen and carbon dioxide were converted to methane (0.26 mmol l —1 h —1 evolution rate) reproducibly over 14 cycles in 357 days. This rate theoretically allows 114,648 m 3 of methane per year to be produced in the test reservoir (equivalent to ~1.08 GWh). Our research demonstrates the efficiency of hydrogen storage and the importance of geo-methanation in depleted hydrocarbon reservoirs.

08 HYDROGEN↗
DOE OSTI2022

Scattered-light uniformity imager for diagnosing laser absorption asymmetries on OMEGA

Light scattered from a target is the most-direct measurement for diagnosing laser absorption in a direct-drive implosion. Observations from OMEGA implosions show much larger scattered-light asymmetries than predictions. A new instrument has been developed to absolutely measure the scattered-light intensity and nonuniformity for the purpose of diagnosing the asymmetry. The scattered-light uniformity imager (SLUI) diagnostic records the variation in scattered-light intensity over a transmission diffuser using a charge-coupled device (CCD)/lens assembly. At the standard operating position, an 11.3° (f/2.5) cone of light is collected. A stray light baffle, debris shield, and antireflection absorbing filter are also incorporated into the diagnostic payload inserted into the target chamber. The imaging parts of the diagnostic (light baffle, vacuum window, filters, lens, and CCD camera) are located outside the target chamber. Five SLUIs have been built and deployed in OMEGA’s ten-inch manipulator diagnostic ports, covering almost 5% of the emission surface, enabling an absolute scattered-light measurement should be within a few percent of the global average. Each SLUI system is calibrated offline, providing absolute scattered-light intensity measurements. Based on the measured point spread function, each diffuser plate image contains over 20 000 independent scattered-light absolute-intensity measurements of the variation over the collection cone. SLUI provides a platform to study scattered light and absorption asymmetries, and their possible sources.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Multiphysics analysis system for heat pipe cooled micro-reactors employing PRAGMA-OpenFOAM-ANLHTP

A multiphysics analysis system for neutronics/thermo-mechanical/heat-pipe analysis of heat pipe cooled micro-reactors was developed using the PRAGMA code as the neutronics engine. PRAGMA, which used to be a GPU-based continuous-energy MC code for power reactor applications, now has an extended geometry package to handle geometries with unstructured meshes generated by the ANSYS Design-Modeler and Meshing. The NVIDIA ray tracing engine OptiX was exploited for efficient neutron transport on unstructured geometry. On the multiphysics side, the open-source CFD tool OpenFOAM and one-dimensional heat pipe analysis code ANLHTP were adopted. The manager-worker system based on the MPI dynamic process management (DPM) model enables efficient coupling of codes employing different parallelization schemes. With all the features, the multiphysics analysis of the one-sixth symmetrical MegaPower 2D core was performed and it demonstrated the benefit of the tight integration of the three-way coupling system and one-to-one geometry coupling strategy. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Dynamic re-equilibration controlled multi-step transformations in (Mn, Fe) 2 (P, Si) alloys

In (Mn, Fe) 2 (P, Si) alloys crystallographic first-order phase transformations enable strong coupling of magnetic and entropic properties, potentially leading to high-efficiency energy generation and refrigeration applications. Although hysteresis losses that limit these applications can be reduced through careful control of alloy composition, compositional tuning can also unfavorably influence transformation temperatures and magnetocaloric coupling strength. Hence, exploration of additional processing variables enabling independent control of transformation properties is crucial. In this work, we investigate the role of thermal history as an additional processing variable, exploiting thermally-activated mechanisms to control properties of non-diffusive transformations in (Mn, Fe) 2 (P, Si) alloys. In so doing, we report an unusual transformation-splitting phenomenon following annealing at intermediate times, where a single well-defined magneto-structural transformation evolves towards a multi-step transformation with individual steps occurring at multiple distinct temperatures. Here, on longer annealing at the same temperatures, single-step transformation behavior is recovered. Through additional magnetic and crystallographic characterization, we show that the thermal history-controlled multi-step behavior results from sluggish thermally-activated diffusion. The two-step transformation corresponds to non-equilibrium bimodal composition distributions in the transforming phase, and these develop through a dynamic re-equilibration process as the alloy passes relatively slowly between different thermal equilibria. Together, these results suggest that thermal history primarily controls the transformation properties of (Mn, Fe) 2 (P, Si) alloys indirectly through the composition of one or more transforming phases. Additional investigations are needed to develop thermal history processing for decoupling hysteresis control from other transformation properties.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Plasma etching of wide bandgap and ultrawide bandgap semiconductors

The precise patterning of front-side mesas, backside vias, and selective removal of ternary alloys are all needed for power device fabrication in the various wide bandgap (AlGaN/GaN, SiC) and ultrawide bandgap (high Al-content alloys, boron nitride, Ga2O3, diamond) semiconductor technologies. The plasma etching conditions used are generally ion-assisted because of the strong bond strengths in these materials, and this creates challenges for the choice of masks in order to have sufficient selectivity over the semiconductor and to avoid mask erosion and micromasking issues. It can also be challenging to achieve practical etch rates without creating excessive damage in the patterned surface. The authors review the optimum choices for plasma chemistries for each of the semiconductors and acknowledge the pioneering work of John Coburn, who first delineated the ion-assisted etch mechanism.

42 ENGINEERING↗
DOE OSTI2023

Lactiplantibacillus plantarum uses ecologically relevant, exogenous quinones for extracellular electron transfer

Extracellular electron transfer (EET) is a metabolic process that frequently uses quinones to couple intracellular redox reactions with extracellular electron acceptors. The physiological relevance of this metabolism for microorganisms capable of EET but unable to synthesize their own quinones remains to be determined. To address this question, we investigated quinone utilization by Lactiplantibacillus plantarum, a microorganism required for food fermentations, that performs EET and is also a quinone auxotroph. L. plantarum selectively used 1,4-dihydroxy-2-naphthoic acid (DHNA) and more hydrophilic naphthoquinones for EET reduction of insoluble iron (ferrihydrite). However, quinones used for EET also inhibited L. plantarum growth in non-aerated conditions. Transcriptomic analysis showed that DHNA-induced oxidative stress in L. plantarum, but this was alleviated when the electron acceptor, ferric ammonium citrate (FeAC), was included in the growth medium. Although DHNA and FeAC induced L. plantarum EET, this metabolism was still dependent on direct access to environmental electron shuttles. To determine whether quinone-producing food fermentation bacteria could be sources of those electron shuttles, L. plantarum EET was measured after incubation with Lactococcus lactis and Leuconostoc mesenteroides. Quinone-producing L. lactis, but not a quinone-deficient L. lactis ΔmenC mutant, increased L. plantarum ferrihydrite reduction and medium acidification through an EET-dependent mechanism. L. plantarum EET was also stimulated by L. mesenteroides, resulting in greater environmental acidification and transient increases in L. plantarum cell numbers. Our findings show that L. plantarum overcomes the toxic effects of exogenous quinones to use those compounds for EET-conferred, ecological advantages during the early stages of food fermentations.

59 BASIC BIOLOGICAL SCIENCES↗