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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Modeling of Crucial Process Parameters for the Continuous Improvement of Special Steels at the Stomana Plant

In this study, a heat transfer model that takes under consideration the micro-segregation phenomena and has been extensively deployed for solidification studies concerning the plant casters is also applied to show the casting speed and superheat effects upon internal soundness. Τhe solidification path of C45R, 42CrMo4, S355 grades was simulated using Thermocalc{sup ®} and DICTRA software in order to examine the phases formed in crucial process temperature windows for the casting. Coupled Heat Transfer/Simple Micro-Segregation Model software has been deployed to simulate the effect of cooling rate on solidus temperature, and solid fraction during solidification. The solidus temperature results computed by the HT/SM and DICTRA were found to be in good agreement. However, the differences in the predicted solidification fractions may derive from the fact that DICTRA uses an average cooling rate whereas the heat transfer SM model takes into account also the local cooling rates in the solidification progress.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A two-phase three-field modeling framework for heat pipe application in nuclear reactors

Heat pipes and two-phase thermosyphons are highly efficient heat transfer devices utilizing continuous evaporation and condensation of working fluid for two-phase heat transport in closed systems. Because of the nearly isothermal and fully passive phase-change heat transfer mechanism, heat pipes and thermosyphons have found many applications in nuclear engineering, space technologies, and other energy systems. High-temperature heat pipes are used in nuclear microreactors to remove fission power from the primary system and are coupled with power conversion systems or process heat applications. Modeling of the two-phase flow phenomena inside a heat pipe is essential to its design and safety analysis. In this study, a comprehensive one-dimensional two-phase three-field flow model has been developed for the analysis of heat pipes in normal operation conditions and transients. The conservation or field equations of mass, momentum, and energy were developed for the liquid film, vapor, and droplet. In addition, constitutive models or correlations were reviewed thoroughly and provided for the closure of the three-field equations. Specific constitutive equations regarding interfacial mass and heat transfer at two interfaces, namely film-gas interface and gas-droplet interface, were reviewed for droplet entrainment and deposition rates as well as film and droplet evaporation rates. Furthermore, mechanistic correlations of annular flow film thickness were recommended for the modeling of the thermosyphons without a wick as a critical constitutive correlation. Furthermore, experimental data needs from new experiments using a prototype working fluid or surrogate fluids for the model validation of high-temperature heat pipes in microreactors were recommended for future research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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 OSTI2013

Transport and Retention of Engineered Nanoporous Particles in Porous Media: Effects of Concentration and Flow Dynamics

Engineered nanoporous particles are an important class of nano-structured materials that can be functionalized in their internal surfaces for various applications including groundwater contaminant sequestration. This paper reported a study of transport and retention of engineered nanoporous silicate particles (ENSPs) that are designed for treatment and remediation of contaminants such as uranium in groundwater and sediments. The transport and retention of ENSPs were investigated under variable particle concentrations and dynamic flow conditions in a synthetic groundwater that mimics field groundwater chemical composition. The dynamic flow condition was achieved using a flow-interruption (stop-flow) approach with variable stop-flow durations to explore particle retention and release kinetics. The results showed that the ENSPs transport was strongly affected by the particle concentrations and dynamic flow conditions. A lower injected ENSPs concentration and longer stop-flow duration led to a more particle retention. The experimental data were used to evaluate the applicability of various kinetic models that were developed for colloidal particle retention and release in describing ENSPs transport. Model fits suggested that the transport and retention of ENSPs were subjected to a complex coupling of reversible attachment/detachment and straining/liberation processes. Both experimental and modeling results indicated that dynamic groundwater flow condition is an important parameter to be considered in exploring and modeling engineered particle transport in subsurface porous media.

nanoporous material, retention, attachment, detach↗
DOE OSTI2016

Dynamic model-based sensor network design algorithm for system efficiency maximization

Here, a dynamic model-based sensor network design (DMSND) algorithm has been developed for maximizing system efficiency for an estimator-based control system. The algorithm synthesizes the optimal sensor network in the face of disturbances or set point changes. Computational expense of the large-scale combinatorial optimization problem is significantly reduced by parallel computing and by using combination of three novel strategies: multi-rate sampling frequency, model order reduction, and use of an incumbent solution that enables early termination of evaluation of infeasible sensor sets. The developed algorithm is applied to an acid gas removal unit as part of an integrated gasification combined cycle power plant with carbon capture. Even though there are more than thousand process states and more than hundred candidate sensor locations, the optimal sensor network design problem for maximizing process efficiency could be solved within couple of hours for a given budget.

47 OTHER INSTRUMENTATION↗
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 OSTI2017

In Situ Mass Spectrometric Monitoring of the Dynamic Electrochemical Process at the Electrode–Electrolyte Interface: a SIMS Approach

The in situ molecular characterization of reaction intermediates and products at electrode-electrolyte interfaces is central to mechanistic studies of complex electrochemical processes, yet a great challenge. The coupling of electrochemistry (EC) and mass spectrometry (MS) has seen rapid development and found broad applicability in tackling challenges in analytical and bioanalytical chemistry. However, few truly in situ and real-time EC-MS studies have been reported at electrode-electrolyte interfaces. An innovative EC-MS coupling method named in situ liquid secondary ion mass spectrometry (SIMS) was recently developed by combining SIMS with a vacuum compatible microfluidic electrochemical device. Using this novel capability we report the first in situ elucidation of the electro-oxidation mechanism of a biologically significant organic compound, ascorbic acid (AA), at the electrode-electrolyte interface. The short-lived radical intermediate was successfully captured, which had not been detected directly before. Moreover, we demonstrated the power of this new technique in real-time monitoring of the formation and dynamic evolution of electrical double layers at the electrode-electrolyte interface. This work suggests further promising applications of in situ liquid SIMS in studying more complex chemical and biological events at the electrode-electrolyte interface.

Environmental Molecular Sciences Laboratory↗
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 OSTI2016

Electronic Structure and Dynamics of Higher-Lying Excited States in Light Harvesting Complex 1 from Rhodobacter sphaeroides

Light harvesting in photosynthetic organisms involves efficient transfer of energy from peripheral antenna complexes to core antenna complexes, and ultimately to the reaction center where charge separation drives downstream photosynthetic processes. Antenna complexes contain many strongly coupled chromophores, which complicates analysis of their electronic structure. Two-dimensional electronic spectroscopy (2DES) provides information on energetic coupling and ultrafast energy transfer dynamics, making the technique well suited for the study of photosynthetic antennae. Here in this paper, we present 2DES results on excited state properties and dynamics of a core antenna complex, light harvesting complex 1 (LH1), embedded in the photosynthetic membrane of Rhodobacter sphaeroides . The experiment reveals weakly allowed higher-lying excited states in LH1 at 770 nm, which transfer energy to the strongly allowed states at 875 nm with a lifetime of 40 fs. The presence of higher-lying excited states is in agreement with effective Hamiltonians constructed using parameters from crystal structures and atomic force microscopy (AFM) studies. The energy transfer dynamics between the higher- and lower-lying excited states agree with Redfield theory calculations.

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

Nonuniversal Coupling of Cage Scale Hopping and Collective Elastic Distortion as the Origin of Dynamic Fragility Diversity in Glass-Forming Polymer Liquids

Here, we formulate a theoretical mechanism for the physical origin of the massive dynamic fragility range observed in long chain glass-forming polymer melts within the context of the force-level elastically collective nonlinear Langevin equation theory of coupled local nonlocal activated segmental relaxation. The hypothesis involves how the cage scale barrier hopping process on the three Kuhn segment length scale is quantitatively coupled to the longer range collective elastic distortion required to sterically allow large-amplitude events to occur. The key nonuniversal aspect is proposed to be an effective microscopic jump distance, a dynamical quantity associated with the activation barrier, which is influenced by nanometer-scale conformational transition physics and monomer chemistry. Furthermore, by introducing a single numerical factor that breaks the universality of the jump distance in our mapping of polymers to liquids of disconnected Kuhn-sized hard spheres, one can account rather well, and simultaneously, for the vitrification temperatures and dynamic fragilities of 17 polymer liquids of diverse chemistry. The very low fragilities of polyisobutylene (PIB) and polyethylene are suggested to be a consequence of suppression of the collective elastic distortion effect. The large fragility variations displayed by polymeric materials appears special to long chain melts, consistent with their absence in molecular and oligomer liquids. Connections between cooperativity and fragility are identified. The theory very accurately captures segmental relaxation time experimental data for PIB, polypropylene, and polycarbonate melts over 11 13 decades. Our present work sets the stage for attempting to understand the failure of time temperature superposition in the deeply supercooled regime.

36 MATERIALS SCIENCE↗
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 OSTI2016

Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation

G-protein-coupled receptors (GPCRs) modulate many physiological processes by transducing a variety of extracellular cues into intracellular responses. Ligand binding to an extracellular orthosteric pocket propagates conformational change to the receptor cytosolic region to promote binding and activation of downstream signalling effectors such as G proteins and β-arrestins. It is well known that different agonists can share the same binding pocket but evoke unique receptor conformations leading to a wide range of downstream responses (‘efficacy’). Furthermore, increasing biophysical evidence, primarily using the β 2 -adrenergic receptor (β 2 AR) as a model system, supports the existence of multiple active and inactive conformational states. However, how agonists with varying efficacy modulate these receptor states to initiate cellular responses is not well understood. Here we report stabilization of two distinct β 2 AR conformations using single domain camelid antibodies (nanobodies)—a previously described positive allosteric nanobody (Nb80) and a newly identified negative allosteric nanobody (Nb60). We show that Nb60 stabilizes a previously unappreciated low-affinity receptor state which corresponds to one of two inactive receptor conformations as delineated by X-ray crystallography and NMR spectroscopy. Furthermore, we find that the agonist isoprenaline has a 15,000-fold higher affinity for β 2 AR in the presence of Nb80 compared to the affinity of isoprenaline for βA 2 R in the presence of Nb60, highlighting the full allosteric range of a GPCR. Assessing the binding of 17 ligands of varying efficacy to the β 2 AR in the absence and presence of Nb60 or Nb80 reveals large ligand-specific effects that can only be explained using an allosteric model which assumes equilibrium amongst at least three receptor states. Agonists generally exert efficacy by stabilizing the active Nb80-stabilized receptor state (R 80 ). In contrast, for a number of partial agonists, both stabilization of R80 and destabilization of the inactive, Nb60-bound state (R 60 ) contribute to their ability to modulate receptor activation. These data demonstrate that ligands can initiate a wide range of cellular responses by differentially stabilizing multiple receptor states.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission

Singlet exciton fission (SF), the conversion of one spin-singlet exciton (S 1 ) into two spin-triplet excitons (T 1 ), could provide a means to overcome the Shockley-Queisser limit in photovoltaics. SF as measured by the decay of S 1 has been shown to occur efficiently and independently of temperature even when the energy of S1 is as much as 200 meV less than 2T 1 . Here, we study films of TIPS-tetracene using transient optical spectroscopy and show that the initial rise of the triplet pair state (TT) occurs in 300 fs, matched by rapid loss of S1 stimulated emission, and that this process is mediated by the strong coupling of electronic and vibrational degrees of freedom. This is followed by a slower 10 ps morphology-dependent phase of S1 decay and TT growth. Here we observe the TT to be thermally dissociated on 10-100 ns timescales to form free triplets. This provides a model for "temperature independent", efficient TT formation and thermally activated TT separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗