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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening

Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. As a result, a range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed to assess how the overall rate could be improved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Plant litter traits control microbial decomposition and drive soil carbon stabilization

Efforts to manage soils for carbon (C) sequestration remain limited by our understanding of how differences in plant traits and microbial traits mechanistically drive soil organic C (SOC) storage. Addressing this uncertainty is particularly critical in bioenergy agriculture, due to its potential to enhance soil C and provide a C neutral fuel. As such, we examined differences between two contrasting feedstocks, Zea mays (corn) and Miscanthus x giganteus (miscanthus), in the ability of their litter to form new chemically resistant particulate SOC vs. physically protected mineral associated SOC and used this data to improve the parameterization of a microbial SOC model. We tested a hypothesized conceptual model whereby easy to decompose corn litters drive greater microbial carbon use efficiency (CUE) and the formation of more mineral associated SOC over particulate SOC than more complex miscanthus litters. To do this, we performed a soil microcosm experiment where we added 13 C enriched aboveground and belowground litters to soils and traced the fate of the 13 C into microbial respiration and SOC pools. We found that corn litters promoted higher microbial CUE (0.37) than miscanthus litters (0.24). In turn, corn litter formed approximately 50% more mineral associated SOC than miscanthus litters. Similarly, structurally complex root litters promoted a lower CUE and formed less mineral associated SOC than leaf and shoot litters for both crops. When we used our data to parameterize the SOC model, we found that modelling microbial trait differences uniquely allowed the model to capture the fate of litter C in SOC. Collectively, we found a robust link between litter quality, microbial efficiency, and the formation of SOC. This link bridges the empirical uncertainty in how different crops can form new soil C and provides an empirical basis for modelling SOC transformations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Steering the methanol steam reforming reactivity of intermetallic Cu–In compounds by redox activation: stability vs . formation of an intermetallic compound–oxide interface

To compare the inherent methanol steam reforming properties of intermetallic compounds and a corresponding intermetallic compound–oxide interface, we selected the Cu–In system as a model to correlate the stability limits, self-activation and redox activation properties with the catalytic performance. Three distinct intermetallic Cu–In compounds – Cu 7 In 3 , Cu 2 In and Cu 11 In 9 – were studied both in an untreated and redox-activated state resulting from alternating oxidation–reduction cycles. The stability of all studied intermetallic compounds during methanol steam reforming (MSR) operation is essentially independent of the initial stoichiometry and all accordingly resist substantial structural changes. The inherent activity under batch MSR conditions is highest for Cu 2 In, corroborating the results of a Cu 2 In/In 2 O 3 sample accessed through reactive metal–support interaction. Under flow MSR operation, Cu 7 In 3 displays considerable deactivation, while Cu 2 In and Cu 11 In 9 feature stable performance at simultaneously high CO 2 selectivity. Here, the missing significant self-activation is most evident in the operando thermogravimetric experiments, where no oxidation is detected for any of the intermetallic compounds. In situ X-ray diffraction allowed us to monitor the partial decomposition and redox activation of the Cu–In intermetallic compounds into Cu 0.9 In 0.1 /In 2 O 3 (from Cu 7 In 3 ), Cu 7 In 3 /In 2 O 3 (from Cu 2 In) and Cu 7 In 3 /Cu 0.9 In 0.1 /In 2 O 3 (from Cu 11 In 9 ) interfaces with superior MSR performance compared to the untreated samples. Although the catalytic profiles appear surprisingly similar, the latter interface with the highest indium content exhibits the least deactivation, which we explain by formation of stabilizing In 2 O 3 patches under MSR conditions.

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

Covariant color-kinematics duality

We show that color-kinematics duality is a manifest property of the equations of motion governing currents and field strengths. For the nonlinear sigma model (NLSM), this insight enables an implementation of the double copy at the level of fields, as well as an explicit construction of the kinematic algebra and associated kinematic current. As a byproduct, we also derive new formulations of the special Galileon (SG) and Born-Infeld (BI) theory. For Yang-Mills (YM) theory, this same approach reveals a novel structure — covariant color-kinematics duality — whose only difference from the conventional duality is that 1/$\square$ is replaced with covariant 1/D 2 . Remarkably, this structure implies that YM theory is itself the covariant double copy of gauged biadjoint scalar (GBAS) theory and an F 3 theory of field strengths encoding a corresponding kinematic algebra and current. Directly applying the double copy to equations of motion, we derive general relativity (GR) from the product of Einstein-YM and F 3 theory. This exercise reveals a trivial variant of the classical double copy that recasts any solution of GR as a solution of YM theory in a curved background. Covariant color-kinematics duality also implies a new decomposition of tree-level amplitudes in YM theory into those of GBAS theory. Using this representation we derive a closed-form, analytic expression for all BCJ numerators in YM theory and the NLSM for any number of particles in any spacetime dimension. By virtue of the double copy, this constitutes an explicit formula for all tree-level scattering amplitudes in YM, GR, NLSM, SG, and BI.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Formation of a Graphene-Like SiN Layer on the Surface Si(111)

00-The kinetics of the formation and thermal decomposition of a two-dimensional SiN-(8 × 8) nitride layer on a Si(111) surface is studied. The SiN-(8 × 8) structure is a metastable intermediate phase formed during the nitridation of silicon before the formation of a stable amorphous Si{sub 3}N{sub 4} phase. Studying the SiN-(8 × 8) structure by scanning tunneling microscopy shows its complex structure: it consists of an adsorption (8/3 × 8/3) phase, with the lateral period 10.2 Å, and a honeycomb structure with a ~6 Å side of a hexagon that is turned 30° with respect the adsorption phase. The band gap of the SiN-(8 × 8) phase is measured and found to be ~2.8 eV, which is smaller compared to the band gap of the β-Si{sub 3}N{sub 4} crystal phase 5.3 eV. The interplanar spacings in the (AlN{sub 3})/(SiN){sub 2} structure on the Si(111) surface are measured. The spacings are 3.3 and 2.86 Å in SiN and AlN, respectively. Such interplanar spacings are indicative of weak van der Waals interaction between the layers. A model of the SiN-(8 × 8) structure as a flat graphene-like layer is suggested. The model is consistent with the diffraction and microscopy data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding the Origin of the Hadron Mass within the Standard Model

Understanding the origin of the hadron mass, which constitutes 99% of our visible universe, is one of the central goals of nuclear physics. Although the Higgs mechanism provides mass for the fundamental building blocks of matter, it can only contribute less than 2% of the proton mass. The vast majority of the proton mass is believed to come from the strong force that tightly binds quarks and gluons (collectively called partons) together as described by Quantum Chromodynamics (QCD). The mass that emerges as a consequence of the strong interactions within QCD is commonly denoted as Emergent Hadronic Mass (EHM). Understanding how the nucleon mass emerges in QCD is a prerequisite to an explanation of how the Universe came into being, therefore it is of utmost importance and one of the key questions to be addressed by the future Electron-Ion Collider (EIC). When it comes to light mesons, particularly pions, the mass decomposition is drastically different. Since the pion is naturally massless in the chiral limit, the majority of its observed mass needs to come from other mechanisms within QCD. Any successful explanation for the EHM needs to be able to reconcile both the heavy proton mass and the very light pion mass (~15% of proton mass) simultaneously. The EHM theories have direct measurable implications on the description of the internal structure of the hadron, i.e., how the partons distribute inside the hadron. Precise measurement of the parton distribution functions (PDFs) will provide necessary experimental verifications and constraints of potential EHM mechanisms. We propose to carry out a comprehensive study of the poorly known pion PDFs at the AMBER experiment at CERN. The measurement will provide vital input to constrain the global analysis of the pion PDFs, which are still based on limited data obtained more than 30 years ago. The proposed pion measurement is the only direct measurement achievable within this decade, which could lead to a future major meson structure program parallel to the EIC’s proton structure measurement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2004

Adjoint Algorithm for CAD-Based Shape Optimization Using a Cartesian Method

Adjoint solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape optimization. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (geometric parameters that control the shape). More recently, emerging adjoint applications focus on the analysis problem, where the adjoint solution is used to drive mesh adaptation, as well as to provide estimates of functional error bounds and corrections. The attractive feature of this approach is that the mesh-adaptation procedure targets a specific functional, thereby localizing the mesh refinement and reducing computational cost. Our focus is on the development of adjoint-based optimization techniques for a Cartesian method with embedded boundaries.12 In contrast t o implementations on structured and unstructured grids, Cartesian methods decouple the surface discretization from the volume mesh. This feature makes Cartesian methods well suited for the automated analysis of complex geometry problems, and consequently a promising approach to aerodynamic optimization. Melvin et developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the Euler equations. In both approaches, a boundary condition is introduced to approximate the effects of the evolving surface shape that results in accurate gradient computation. Central to automated shape optimization algorithms is the issue of geometry modeling and control. The need to optimize complex, "real-life" geometry provides a strong incentive for the use of parametric-CAD systems within the optimization procedure. In previous work, we presented an effective optimization framework that incorporates a direct-CAD interface. In this work, we enhance the capabilities of this framework with efficient gradient computations using the discrete adjoint method. We present details of the adjoint numerical implementation, which reuses the domain decomposition, multigrid, and time-marching schemes of the flow solver. Furthermore, we explain and demonstrate the use of CAD in conjunction with the Cartesian adjoint approach. The final paper will contain a number of complex geometry, industrially relevant examples with many design variables to demonstrate the effectiveness of the adjoint method on Cartesian meshes.

Nemec, Marian↗
DOE OSTI2024

Unsupervised learning-enabled pulsed infrared thermographic microscopy of subsurface defects in stainless steel

Metallic structures produced with laser powder bed fusion (LPBF) additive manufacturing method (AM) frequently contain microscopic porosity defects, with typical approximate size distribution from one to 100 microns. Presence of such defects could lead to premature failure of the structure. In principle, structural integrity assessment of LPBF metals can be accomplished with nondestructive evaluation (NDE). Pulsed infrared thermography (PIT) is a non-contact, one-sided NDE method that allows for imaging of internal defects in arbitrary size and shape metallic structures using heat transfer. PIT imaging is performed using compact instrumentation consisting of a flash lamp for deposition of a heat pulse, and a fast frame infrared (IR) camera for measuring surface temperature transients. However, limitations of imaging resolution with PIT include blurring due to heat diffusion, sensitivity limit of the IR camera. We demonstrate enhancement of PIT imaging capability with unsupervised learning (UL), which enables PIT microscopy of subsurface defects in high strength corrosion resistant stainless steel 316 alloy. PIT images were processed with UL spatial–temporal separation-based clustering segmentation (STSCS) algorithm, refined by morphology image processing methods to enhance visibility of defects. The STSCS algorithm starts with wavelet decomposition to spatially de-noise thermograms, followed by UL principal component analysis (PCA), fine-tuning optimization, and neural learning-based independent component analysis (ICA) algorithms to temporally compress de-noised thermograms. The compressed thermograms were further processed with UL-based graph thresholding K-means clustering algorithm for defects segmentation. The STSCS algorithm also includes online learning feature for efficient re-training of the model with new data. For this study, metallic specimens with calibrated microscopic flat bottom hole defects, with diameters in the range from 203 to 76 µm, were produced using electro discharge machining (EDM) drilling. While the raw thermograms do not show any material defects, using STSCS algorithm to process PIT images reveals defects as small as 101 µm in diameter. To the best of our knowledge, this is the smallest reported size of a sub-surface defect in a metal imaged with PIT, which demonstrates the PIT capability of detecting defects in the size range relevant to quality control requirements of LPBF-printed high-strength metals.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Distribution of electric currents in sunspots from photosphere to corona

We present a study of two regular sunspots that exhibit nearly uniform twist from the photosphere to the corona. We derive the twist parameter in the corona and in the chromosphere by minimizing the difference between the extrapolated linear force-free field model field lines and the observed intensity structures in the extreme-ultraviolet images of the Sun. The chromospheric structures appear more twisted than the coronal structures by a factor of two. Further, we derive the vertical component of electric current density, j{sub z} , using vector magnetograms from the Hinode Solar Optical Telescope (SOT). The spatial distribution of j{sub z} has a zebra pattern of strong positive and negative values owing to the penumbral fibril structure resolved by Hinode/SOT. This zebra pattern is due to the derivative of the horizontal magnetic field across the thin fibrils; therefore, it is strong and masks weaker currents that might be present, for example, as a result of the twist of the sunspot. We decompose j{sub z} into the contribution due to the derivatives along and across the direction of the horizontal field, which follows the fibril orientation closely. The map of the tangential component has more distributed currents that are coherent with the chromospheric and coronal twisted structures. Moreover, it allows us to map and identify the direct and return currents in the sunspots. Finally, this decomposition of j{sub z} is general and can be applied to any vector magnetogram in order to better identify the weaker large-scale currents that are associated with coronal twisted/sheared structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Hints on the Gradual Resizing of the Torus in AGNs through Decomposition of Spitzer/IRS Spectra

Several authors have claimed that less luminous active galactic nuclei (AGNs) are not capable of sustaining a dusty torus structure. Thus, a gradual resizing of the torus is expected when the AGN luminosity decreases. Our aim is to examine mid-infrared observations of local AGNs of different luminosities for the gradual resizing and disappearance of the torus. We applied the decomposition method described by Hernán-Caballero et al. to a sample of ∼100 Spitzer/IRS spectra of low-luminosity AGNs and powerful Seyferts in order to decontaminate the torus component from other contributors. We have also included Starburst objects to ensure secure decomposition of the Spitzer/IRS spectra. We have used the affinity propagation (AP) method to cluster the data into five groups within the sample according to torus contribution to the 5–15 μm range (C{sub torus}) and bolometric luminosity (L{sub bol}). The AP groups show a progressively higher torus contribution and an increase of the bolometric luminosity from Group 1 (C{sub torus}∼0% and log(L{sub bol})∼41) up to Group 5 (C{sub torus}∼80% and log(L{sub bol})∼44). We have fitted the average spectra of each of the AP groups to clumpy models. The torus is no longer present in Group 1, supporting its disappearance at low luminosities. We were able to fit the average spectra for the torus component in Groups 3 (C{sub torus}∼40% and log(L{sub bol})∼42.6), 4 (C{sub torus}∼60% and log(L{sub bol})∼43.7), and 5 to Clumpy torus models. We did not find a good fitting to Clumpy torus models for Group 2 (C{sub torus}∼18% and log(L{sub bol})∼42). This might suggest a different configuration and/or composition of the clouds for Group 2, which is consistent with the different gas content seen in Groups 1, 2, and 3, according to detections of H{sub 2} molecular lines. Groups 3, 4, and 5 show a trend of decreasing torus width (which leads to a likely decrease of the geometrical covering factor), although we cannot confirm it with the present data. Finally, Groups 3, 4, and 5 show an increase of the outer radius of the torus for higher luminosities, consistent with a resizing of the torus according to AGN luminosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Simulated high-latitude soil thermal dynamics during the past 4 decades

Soil temperature ( T s ) change is a key indicator of the dynamics of permafrost. On seasonal and interannual timescales, the variability of T s determines the active-layer depth, which regulates hydrological soil properties and biogeochemical processes. On the multi-decadal scale, increasing T s not only drives permafrost thaw/retreat but can also trigger and accelerate the decomposition of soil organic carbon. The magnitude of permafrost carbon feedbacks is thus closely linked to the rate of change of soil thermal regimes. In this study, we used nine process-based ecosystem models with permafrost processes, all forced by different observation-based climate forcing during the period 1960–2000, to characterize the warming rate of T s in permafrost regions. There is a large spread of T s trends at 20 cm depth across the models, with trend values ranging from 0.010 ± 0.003 to 0.031 ± 0.005 °C yr -1 . Most models show smaller increase in T s with increasing depth. Air temperature ( T sub>a ) and longwave downward radiation (LWDR) are the main drivers of T s trends, but their relative contributions differ amongst the models. Different trends of LWDR used in the forcing of models can explain 61 % of their differences in T s trends, while trends of T a only explain 5 % of the differences in T s trends. Uncertain climate forcing contributes a larger uncertainty in T s trends (0.021 ± 0.008 °C yr -1 , mean ± standard deviation) than the uncertainty of model structure (0.012 ± 0.001 °C yr -1 ), diagnosed from the range of response between different models, normalized to the same forcing. In addition, the loss rate of near-surface permafrost area, defined as total area where the maximum seasonal active-layer thickness (ALT) is less than 3 m loss rate, is found to be significantly correlated with the magnitude of the trends of T s at 1 m depth across the models ( R = -0.85, P = 0.003), but not with the initial total near-surface permafrost area ( R = -0.30, P = 0.438). The sensitivity of the total boreal near-surface permafrost area to T s at 1 m is estimated to be of -2.80 ± 0.67 million km 2 °C -1 . Finally, by using two long-term LWDR data sets and relationships between trends of LWDR and T s across models, we infer an observation-constrained total boreal near-surface permafrost area decrease comprising between 39 ± 14 × 10 3 and 75 ± 14 × 10 3 km 2 yr -1 from 1960 to 2000. This corresponds to 9–18 % degradation of the current permafrost area.

58 GEOSCIENCES↗
NASA NTRS1991

Modeling Personnel Turnover in the Parametric Organization

A primary issue in organizing a new parametric cost analysis function is to determine the skill mix and number of personnel required. The skill mix can be obtained by a functional decomposition of the tasks required within the organization and a matrixed correlation with educational or experience backgrounds. The number of personnel is a function of the skills required to cover all tasks, personnel skill background and cross training, the intensity of the workload for each task, migration through various tasks by personnel along a career path, personnel hiring limitations imposed by management and the applicant marketplace, personnel training limitations imposed by management and personnel capability, and the rate at which personnel leave the organization for whatever reason. Faced with the task of relating all of these organizational facets in order to grow a parametric cost analysis (PCA) organization from scratch, it was decided that a dynamic model was required in order to account for the obvious dynamics of the forming organization. The challenge was to create such a simple model which would be credible during all phases of organizational development. The model development process was broken down into the activities of determining the tasks required for PCA, determining the skills required for each PCA task, determining the skills available in the applicant marketplace, determining the structure of the dynamic model, implementing the dynamic model, and testing the dynamic model.

Dean, Edwin B.↗
DOE OSTI2020

Definition of Redox Centers in Reactions of Lithium Intercalation in Li 3 RuO 4 Polymorphs

Cathodes based on layered LiMO 2 are the limiting components in the path toward Li-ion batteries with energy densities suitable for electric vehicles. Introducing an over-stoichiometry of Li increases storage capacity beyond a conventional mechanism of formal transition metal redox. However, the role and fate of the oxide ligands in such intriguing additional capacity remain unclear. This reactivity was predicted in Li 3 RuO 4 , making it a valuable model system. For this study, a comprehensive analysis of the redox activity of both Ru and O under different electrochemical conditions was carried out, and the effect of Li/Ru ordering was evaluated. Li 3 RuO 4 displays highly reversible Li intercalation to Li 4 RuO 4 below 2.5 V vs Li + /Li 0 , with conventional reactivity through the formal Ru 5+ -Ru 4+ couple. In turn, it can also undergo anodic Li extraction at 3.9 V, which involves O states to a much greater extent than Ru. This reaction competes with side processes such as electrolyte decomposition and, to a much lesser extent, oxygen loss. Although the associated capacity is reversible, reintercalation unlocks a different, conventional pathway also involving the formal Ru 5+ -Ru 4+ couple despite operating above 2.5 V, leading to chemical hysteresis. This new pathway is both chemically and electrochemically reversible in subsequent cycles. This work exemplifies both the challenge of stabilizing highly depleted O states, even with 4d metals, and the ability of solids to access the same redox couple at two very different potential windows depending on the underlying structural changes. It highlights the importance of properly defining the covalency of oxides when defining charge compensation in view of the design of materials with high capacity for Li storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Defect structure of epitaxial CrxV1-x thin films on MgO(001)

Epitaxial thin films of CrxV1-x over the entire composition range were deposited on MgO(001) by molecular beam epitaxy. The films exhibited the expected 45° in-plane rotation with no evidence of phase segregation or spinodal decomposition. Pure Cr, with the largest lattice mismatch to MgO, exhibited full relaxation and cubic lattice parameters. As the lattice mismatch decreased with alloy composition, residual epitaxial strain was observed. For 0.2 ≤ x ≤ 0.4 the films were coherently strained to the substrate with associated tetragonal distortion; near the lattice-matched composition of x = 0.33, the films exhibited strain-free pseudomorphic matching to MgO. Unusually, films on the Cr-rich side of the lattice-matched composition exhibited more in-plane compression than expected from the bulk lattice parameters; this result was confirmed with both x-ray diffraction and Rutherford backscattering spectrometry channeling measurements. Although thermal expansion mismatch in the heterostructure may play a role, the dominant mechanism for this phenomenon is still unknown. High resolution transmission electron microscopy was utilized to characterize the misfit dislocation network present at the film/MgO interface. Dislocations were found to be present with a non-uniform distribution, which is attributed to the Volmer-Weber growth mode of the films. The CrxV1-x / MgO(001) system can serve as a model system to study both the fundamentals of defect formation in bcc films and the interplay between nanoscale defects such as dislocations and radiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Characterization of Polyhydroxybutyrate (PHB) Produced by Novel Bacterium Lysinibacillus sphaericus BBKGBS6 Isolated From Soil

The aim of the study was to characterization of polyhydroxybutyrate (PHB) produced by novel bacterium Lysinibacillus sphaericus BBKGBS6 isolated from soil. The present study reports that the strain L. sphaericus BBKGBS6, which was isolated from agricultural soil and is capable of producing PHB. Extraction of PHB was done by solvent extraction method. The results indicated the presence of crotonic acid and confirmed the presence of polyhydroxybutyrate in the sample. The FTIR spectra were observed characteristic absorption bonds for ester and the presence of C=O and C–O were obtained. GCMS results showed the major molecular fragmentation were, 117 m/z (C{sub 5}H{sub 9}O{sub 3}{sup +}), 104 m/z (C{sub 4}H{sub 7}O{sub 3}{sup +}), 74 m/z (C{sub 3}H{sub 6}O{sub 2}{sup +}), 61 m/z (C{sub 2}H{sub 3}O{sub 2}{sup +}), 43 m/z (C{sub 2}H{sub 3}O), 59 m/z (C{sub 2}H{sub 3}O). {sup 1}H and {sup 13}C NMR spectra were recorded using purified samples. The molecular weight of PHB (5.64 × 10{sup 5)} was estimated based on viscosity measurement. Films were prepared by the solvent casting method. The structure of crystalline polymers can be determined or refined through best fitting of X-ray powder diffraction profiles. The procedures provide results grossly in agreement with respect to the confirmation of the chain in the powder but differing significantly on a more detailed scale. Such differences represent an additional reason of interest in performing a new structural study. Differential scanning calorimetric experiments was performed using Universal V4.5A TA Instruments, (m.p. 156.61 °C; ΔH = 28.54 J/g) USIC Dharwad. The crystallinity (X{sub c}) of PHB is calculated as per equation given below X{sub c} = DH{sub f}×100/DH{sub 0}×W. The PHB extracted, PHB Sigma and PHB–TS showed two endothermal peaks in between 140 and 200 °C. The enthalpy of melting (ΔHf) was 28.09 J/g for standard PHB and for extracted one is 56.42 J/g. The glass transition temperature of the sample was 140 °C and amorphous temperature was 176.08 °C. Thermo gravimetric analysis (TGA) is a method of thermal analysis in which changes in physical and chemical properties of materials are measured as a function of increasing temperature (with constant heating rate), or as a function of time (with constant temperature and/or constant mass loss). The decomposition temperature at a 10% level determined by TGA for pure PHB in ScCO{sub 2} at 70 °C and 22 MPa was 293.32 °C. Tensile strength of PHB film (28.23 Mpa) was carried out according to ASTMD 882 using universal testing machine (Model Lx 5, LYOD ISNT). Water vapor transmission rate of PHB film (29 g/m{sup 2}/day) was measured as per ASTM E96-95 and carried out according to the desiccant method. Oxygen transmission rate of PHB film 472.36 (cc/m{sup 2}/day/atm 65% Rh and 27 °C) was measured as per the method of ASTM D-1434-66.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Dynamic mode decomposition for extrapolating nonequilibrium Green's-function dynamics

The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical procedure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long- and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. Furthermore, this agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗