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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Synthesis, Spectral Characterization, Thermal and Optical Studies of Novel Complexes: 4-(Dimethylamino)benzylidene-4-acetamideaniline and 4-(Dimethylamino)benzylidene-4-nitroaniline

The phase diagram representing solid–liquid equilibrium of entire range of composition and thermodynamic studies of two binary organic systems of 4-dimethylaminobenzaldehyde (DMAB) with two NLO active compounds, p-aminoacetanilide (PAA) and p-nitroaniline (PNA), have been studied by solid state synthetic route. Both systems are independently forming a new entity called intermolecular complex (IMC) and two eutectics on either side of intermolecular complexes. The various thermodynamic parameters such as heat of mixing, entropy of fusion, roughness parameter, interfacial energy and excess thermodynamic functions of IMCs and eutectics were calculated using the heat of fusion values. The TGA and DTA studies were performed to understand the physico-chemical, thermal behavior and unique identity of newly synthesized organic complexes, 4-(dimethylamino)benzylidene-4-acetamideaniline (DMABPAA) and 4-(dimethylamino)benzylidene-4-nitroaniline (DMABPNA), and their respective enthalpy of fusion values were found to be 30.01 and 37.26 kJ mol{sup − 1}. The higher melting point of both the novel complexes than their parent’s compounds reveal the strong molecular interaction between parent components to yield the complex. The FTIR spectral analysis predicts the disappearance of aldehyde peaks of DMAB and NH{sub 2} peaks of PAA and PNA while the appearance of entirely new peaks than that of parent’s compounds are the supportive for the formation of new molecular entities. These findings are further supported by FTNMR spectrum studies by observation of disappearance of proton peak of aldehyde of DMAB and amine peaks of PAA and PNA rather formation of new imine proton peak or peaks were observed. The appearance of new peaks in Powder XRD of complexes than those of parent components is further indicative for the formation of complexes. The absorption spectrum of DMABPAA and DMABPNA showed intra-molecular charge-transfer (ICT) excited state absorption at 258 and 241 nm, respectively. Both the IMCs, DMABPAA and DMABPNA, show strong fluorescence with quantum yield 0.66 and 0.93, respectively, in methanol solution.

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

Exact Solution of the Navier–Stokes Equation Describing Nonisothermal Large-Scale Flows in a Rotating Layer of Liquid with Free Upper Surface

We present an analytic representation of an exact solution of the Navier–Stokes equations that describe flows of a rotating horizontal layer of a liquid with rigid and thermally isolated bottom and a free upper surface. On the upper surface, a constant tangential stress of an external force is given, and heat emission governed by the Newton law occurs. The temperature of the medium over the surface of the liquid is a linear function of horizontal coordinates. We find the solution of the boundary-value problem for ordinary differential equations for the velocity and temperature. and examine its form depending on the Taylor, Grashof, Reynolds, and Biot numbers. In rotating liquid, the motion is helical; account of the inhomogeneity of the temperature makes the helical motion more complicated.

42 ENGINEERING↗
DOE OSTI2026

Linking spout fluidization hydrodynamics to pyrolytic carbon deposition characteristics in a fluidized bed chemical vapor deposition reactor

Spout fluidized bed chemical vapor deposition (SFB-CVD) is the dominant method for producing pyrolytic carbon (PyC) coatings on tristructural-isotropic (TRISO) fuel particles, yet the relationship between gas injector design, fluidization hydrodynamics, and resulting coating quality remains poorly quantified. Here, in this work, three spout fluidized bed (SFB) nozzle geometries were designed and fabricated to empirically investigate how injector-driven changes in particle circulation influence PyC deposition. The geometries were first evaluated in a room temperature fluidization apparatus using time-resolved particle image velocimetry, which highlighted distinct differences in particle velocity fields, circulation pathways, and overall fluidization quality. Graphite versions of each injector geometry were subsequently implemented in a laboratory-scale SFB-CVD reactor to deposit PyC onto surrogate fuel kernels under similar conditions. Post-deposition characterization included particle morphology, coating thickness, porosity distribution, optical anisotropy, and microindentation mechanical testing. Overall, the results show clear differences in coating microstructure as a function of changing injector geometry, despite mechanical testing indicating comparable elastic modulus values across all coatings. This study provides one of the first fully experimental, quantitative mappings between SFB nozzle geometry, fluidization hydrodynamics, and resulting PyC coating structure. The framework established here supports rational injector design and offers a pathway toward improved coating control in future pilot- and production-scale TRISO fuel fabrication systems.

Coated particle fuel↗
DOE OSTI2019

A configurational force for adaptive re-meshing of gradient-enhanced poromechanics problems with history-dependent variables

Here, we introduce a mesh-adaption framework that employs a multi-physical configurational force and Lie algebra to capture multiphysical responses of fluid-infiltrating geological materials while maintaining the efficiency of the computational models. To resolve sharp gradients of both displacement and pore pressure, we introduce an energy-estimate-free re-meshing criterion by extending the configurational force theory to consider the energy dissipation due to the fluid diffusion and the gradient-dependent plastic flow. To establish new equilibria after remeshing, the local tensorial history-dependent variables at the integration points are first decomposed into spectral forms. Then, the principal values and directions are projected onto smooth fields interpolated by the basis function of the finite element space via the Lie-algebra mapping. Our numerical results indicate that this Lie algebra operator in general leads to a new trial state closer to the equilibrium than the ones obtained from the tensor component mapping approach. A new configurational force for dissipative fluid-infiltrating porous materials that exhibit gradient-dependent plastic flow is introduced such that the remeshing may accommodate the need to resolve the sharp pressure gradient as well as the strain localization. The predicted responses are found to be not influenced by the mesh size due to the micromorphic regularization, while the adaptive meshing enables us to capture the width of deformation bands without the necessity of employing fine mesh everywhere in the domain.

42 ENGINEERING↗
DOE OSTI2021

A comprehensive techno-eco-assessment of CO 2 enhanced oil recovery projects using a machine-learning assisted workflow

Carbon dioxide enhanced oil recovery (CO 2 -EOR) projects not only extract residual oil but also sequestrate CO 2 in the depleted reservoirs. Here, this study develops a machine-learning-based workflow to co-optimize the hydrocarbon recovery, CO 2 sequestration volume and project net present value (NPV) simultaneously. Considering the trade-off relationships among the objective functions, support vector regression with Gaussian kernel (Gaussian- SVR) proxies are coupled with multi-objective particle swarm optimization (PSO) protocol and generate Pareto optimal solutions. Taking advantage of the high computational efficacy of the proxy model, economic uncertainties introduced by tax credits, capital costs and oil price are investigated by this study. The results indicate that the tax incentive policy (Section 45Q) plays a vital role in enhancing the economic returns of CO 2 -EOR projects, especially under the depression of crude oil market. The proposed workflow has been successfully implemented to optimize a water alternative CO 2 (CO 2 -WAG) injection project in a depleted oil sand in the US. The optimization results yield an incremental oil production of 15.8 MM STB and 1.37 MM metric tons of CO 2 storage in a 20-year development strategy, with the highest project NPV to be 205.6 MM US dollars.

03 NATURAL GAS↗
DOE OSTI2021

Alkylation of monomeric, dimeric, and polymeric lignin models through carbon-hydrogen activation using Ru-catalyzed Murai reaction

In this study, we have assessed directed carbon-hydrogen activation (CHA) for alkylation of monomeric, dimeric, and polymeric lignin models using Murai's catalyst [RuH 2 (CO)(PPh 3 ) 3 ]. Based on related work from our laboratory showing that isolated organosolv lignin bears benzylic directing groups ideal for CHA reactions, this approach could offer new methodology for the valorization of biorefinery lignin. Monomeric and dimeric models bearing a keto group at the benzylic position undergo Ru-catalyzed alkylation in good to excellent yield. Similarly, models bearing a benzylic OH group also undergo alkylation via a tandem oxidation/alkylation process enabled by the Ru catalyst. Polymeric models show low levels of functionalization as a result of the poor solubility of the starting polymer. With unsymmetrical models, functionalization occurs first at the least sterically hindered ortho-site, but a subsequent alkylation, leading to disubstituted products can occur at the more sterically hindered site, leading to hexasubstituted arenes. The reaction shows sensitivity to free phenolic OH groups, which appears to reduce the yield in some reactions, and is also a contributing factor to the low yields observed with polymeric lignin models. Finally, combining CHA methodology with lignin isolation technology able to introduce appropriate directing groups for catalytic functionalization will form the basis for improved conversion of lignin to high value chemical products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Relaxation drag history of shock accelerated microparticles

Experimental measurements of the displacements of shock accelerated microparticles from shortly after shock interaction to the particle relaxation time show time-dependent drag coefficients ( $C_{D}$ ) that are much higher than those predicted by quasi-steady and unsteady drag models. Nylon particles with mean diameter of $4~\unicode[STIX]{x03BC}\text{m}$ , accelerated by one-dimensional normal shocks (Mach number $M_{s}=1.2$ , 1.3 and 1.4), have measured $C_{D}$ values that follow a power-law behaviour. The drag is a function of the time-dependent Knudsen number, $Kn^{\ast }=M_{s}/Re_{p}$ , where the particle Reynolds number ( $Re_{p}$ ) is calculated using the time-dependent slip velocity. Also, some portion of the drag can be attributed to quasi-steady forces, but the total drag cannot be predicted by current unsteady force models that are based on the Basset–Boussinesq–Oseen equation and pressure drag. The largest contribution to the total drag is the unsteady component ( $C_{D,us}$ ) until the particle attains $Kn^{\ast }\approx 0.5{-}1.0$ , then the unsteady contribution decays. The quasi-steady component ( $C_{D,qs}$ ) increases almost linearly with $Kn^{\ast }$ , intersects the $C_{D,us}$ at $Kn^{\ast }\approx 2$ and becomes the primary contributor to the drag towards the end of the relaxation zone as $Re_{p}\rightarrow 0$ . Finally, there are currently no analytical models that are able to predict the nonlinear behaviour of the shock accelerated particles during the relaxation phase of the flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

From Micro-environments to Macroscopic Effects: How the Alkaline Hydrogen Evolution Reaction Drives Cu Cathodic Corrosion

Cathodic corrosion of copper (Cu) has posed a significant challenge for over a century, impeding various technological progresses such as electrochemical conversion of CO 2 (eCO 2 RR) into fuels and other value-added carbon products. Here, in this study, employing a combined Density Functional Theory (DFT) and kinetic Monte Carlo (kMC) simulation approach, we delve into the atomistic level mechanism driving this phenomenon in Cu. Our hypothesis posits the pivotal role of alkaline hydrogen evolution reaction (HER) in facilitating cathodic corrosion in Cu. We rigorously develop a pH-dependent hydroxide (OH) adsorption mechanism and calculate the equilibrium OH coverage (𝜃 OH ) at varying pH levels, the thermodynamic stability of subsurface oxygen (O sub ), as well as the Cu-vacancy mediated diffusion of subsurface oxygens (O sub ). Through comprehensive analysis, we establish correlation among various microenvironments, including oxygen diffusion in subsurface layers, pH-dependent OH adsorption, and Cu dissolution into the electrolyte as (Cu-OH) complexes. Furthermore, our investigation explores the correlation between surface coordination environment of active sites and cathodic corrosion of Cu. Finally, by integrating DFT-derived thermodynamic data into a kMC model, we successfully predict the formation of experimentally observed corrosion pits on Cu-surfaces. This combined approach not only advances our fundamental understanding of Cu cathodic corrosion but also offers insights crucial for developing effective corrosion mitigation strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of Protic Ionic Liquids in Sugar Cane Bagasse Pretreatment for Lignin Valorization and Ethanol Production

Ionic liquids have been called designer solvents because it is possible to fine-tune their properties from a huge range of possible combinations of cations and anions. In this work, we evaluate the potential of protic ionic liquids (PILs) in the fractionation of sugar cane bagasse in a biorefinery context. Here, the PILs were designed to selectively solubilize lignin and leave a polysaccharides solid fraction. The carbohydrate fraction was further hydrolyzed to obtain pentose and hexose sugars, which were fermented using a pentose-consuming yeast. The results have shown that, differently from pretreatments that solubilize hemicelluloses, pentoses could be fermented together with hexoses without a prior detoxification step with high yield and productivity. The lignin recovered was characterized by 2D HSQC NMR, 31 P NMR, and GPC, showing that the design of the PIL influences lignin characteristics, but pretreatment temperature and time do not. The lignins obtained are sulfur-free, and the richness of their functional groups makes them attractive for conversion into a diversity of value-added products, which can make a biorefinery based on the proposed process viable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A family portrait of lanmodulin selectivity for enhanced rare-earth separations

Proteins offer a molecular design space to create bespoke ligands for the separation of critical metals like rare earth elements (REs). However, data-intensive approaches to tune metalloprotein selectivity are constrained by the low-throughput nature of existing characterization methods. Here we invented an assay called ‘SpyTag-Catcher Immobilization of Lanmodulin for Assaying Metal-Binding Selectivity’ (SpyCI-LAMBS) to measure metalloprotein selectivity en masse. This 96-format workflow was used to study the selectivity of 621 lanmodulin (LanM) orthologs for 15 REs, revealing eight distinct selectivity profiles based on sequence-to-function analyses. We discovered >200 LanMs with stronger selectivity against low-value LaIII relative to the prototypical LanM. This includes a LanM that can perform a challenging one-stage separation of PrIII from LaIII with up to >99.9 mol% purity and 83% yield. SpyCI-LAMBS is a powerful tool that can rapidly collect high-fidelity selectivity data to inform metal ion separations and machine-learning-assisted metalloprotein design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structure of iso-density sets in supersonic isothermal turbulence

Context: The gas density structure of the cold molecular phase of the interstellar medium is the main controller of star formation. Aims: A theoretical framework is proposed to describe the structural content of the density field in isothermal supersonic turbulence. Methods: It makes use of correlation and structure functions of the phase indicator field defined for different iso-density values. The relations between these two-point statistics and the geometrical features of iso-density sets such as the volume fraction, the surface density, the curvature, and fractal characteristics are provided. An exact scale-by-scale budget equation is further derived revealing the role of the turbulent cascade and dilation on the structural evolution of the density field. Although applicable to many flow situations, this tool is here first invoked for characterising supersonic isothermal turbulence, using data from the currently best-resolved numerical simulation. Results: We show that iso-density sets are surface fractals rather than mass fractals, with dimensions that markedly differ between dilute, neutral, and dense regions. The surface–size relation is established for different iso-density values. We further find that the turbulent cascade of iso-density sets is directed from large towards smaller scales, in agreement with the classical picture that turbulence acts to concentrate more surface into smaller volumes. Intriguingly, there is no range of scales that complies with a constant transfer rate in the cascade, challenging our fundamental understanding of interstellar turbulence. Finally, we recast the virial theorem in a new formulation drawing an explicit relation between the aforementioned geometrical measures and the dynamics of iso-density sets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Secondary production of massive quarks in thrust

We present a factorization framework that takes into account the production of heavy quarks through gluon splitting in the thrust distribution for e{sup +}e{sup −} → hadrons. The explicit factorization theorems and some numerical results are displayed in the dijet region where the kinematic scales are widely separated, which can be extended systematically to the whole spectrum. We account for the necessary two-loop matrix elements, threshold corrections, and include resummation up to N{sup 3}LL order. We include nonperturbative power corrections through a field theoretical shape function, and remove the O(Λ{sub QCD}) renormalon in the partonic soft function by appropriate mass-dependent subtractions. Our results hold for any value of the quark mass, from an infinitesimally small (merging to the known massless result) to an infinitely large one (achieving the decoupling limit). This is the first example of an application of a variable flavor number scheme to final state jets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Modification of chitosan membranes with nanosilica particles as polymer electrolyte membranes

Chitosan has been widely used as polymer matrix for Polymer Electrolyte Membrane (PEM) application replacing Nafion which has shortcomings in terms of high methanol permeability that degrades the performance of fuel cells. Chitosan membranes modification is performed by adding nanosilica to prevent methanol transport through the membrane. Nanosilica is synthesized by sol-gel method and the particle diameter is obtained by analysis using Breunner Emmet Teller (BET) that is 6.59 nm. Nanosilica is mixed with chitosan solution to obtain nanosilica-chitosan as polymer electrolyte membrane. The membranes are synthesized through phase inversion method with nanosilica composition including 0; 0.5; 1; 2; 3; 5; and 10% w/w of chitosan. Characterization of the membranes indicate that the results of water swelling, proton conductivity and methanol permeability of the membrane with 3% nanosilica respectively were 49.23%, 0.231 S/cm, and 5.43 x 10{sup −7} cm{sup 2}/s. Based on the results of membrane selectivity calculation, the optimum membrane is the composition of 3% nanosilica with value 5.91 x 105 S s cm{sup −3}. The results of functional groups analysis with FTIR showed that it was only physical interaction that occurred between chitosan and nanosilica since no significant changes found in peak around the wave number 1000-1250 cm{sup −-1}.

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

Correlation of proton irradiation induced threshold voltage shifts to deep level traps in AlGaN/GaN heterostructures

The impact of proton irradiation on the threshold voltage (V{sub T}) of AlGaN/GaN heterostructures is systematically investigated to enhance the understanding of a primary component of the degradation of irradiated high electron mobility transistors. The value of V{sub T} was found to increase monotonically as a function of 1.8 MeV proton fluence in a sub-linear manner reaching 0.63 V at a fluence of 1 × 10{sup 14} cm{sup −2}. Silvaco Atlas simulations of V{sub T} shifts caused by GaN buffer traps using experimentally measured introduction rates, and energy levels closely match the experimental results. Different buffer designs lead to different V{sub T} dependences on proton irradiation, confirming that deep, acceptor-like defects in the GaN buffer are primarily responsible for the observed V{sub T} shifts. The proton irradiation induced V{sub T} shifts are found to depend on the barrier thickness in a linear fashion; thus, scaling the barrier thickness could be an effective way to reduce such degradation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Degradation and annealing effects caused by oxygen in AlGaN/GaN high electron mobility transistors

Hot-carrier degradation and room-temperature annealing effects are investigated in unpassivated ammonia-rich AlGaN/GaN high electron mobility transistors. Devices exhibit a fast recovery when annealed after hot carrier stress with all pins grounded. The recovered peak transconductance can exceed the original value, an effect that is not observed in control passivated samples. Density functional theory calculations suggest that dehydrogenation of pre-existing O{sub N}-H defects in AlGaN plays a significant role in the observed hot carrier degradation, and the resulting bare O{sub N} can naturally account for the “super-recovery” in the peak transconductance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Thickness-dependent change in the valence band offset of the SiO{sub 2}/Si interface studied using synchrotron-radiation photoemission spectroscopy

We have studied the thickness-dependent change in the valence band offset (VBO) of the SiO{sub 2}/Si(001) interface using synchrotron-radiation photoemission spectroscopy with soft and hard X-rays. The SiO{sub 2}-film thickness (T{sub ox}) and X-ray irradiation time (t{sub irrad}) were systematically parameterized to distinguish between the “intrinsic” T{sub ox} effects in the VBOs and the “extrinsic” differential charging phenomena in SiO{sub 2} films on Si substrates. The results revealed that at a spontaneous time (t{sub irrad} ≈ 5 s) that suppresses the differential charging phenomena as much as possible, the experimental VBO abruptly increases as a function of T{sub ox} and gradually saturates to the traditional VBO value range determined by the internal photoemission and photoconduction measurements. This effect is not attributed to the differential charging phenomena, but rather it is attributed to the “intrinsic” T{sub ox}-dependent change in the VBO. The two possible physical behaviors include electronic polarization and image charge. We have derived the electronic polarization contribution from experimental data by carefully describing the effects of the long-range image charges based on the classical dielectric-screening model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗