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DOE OSTI2025

Radial Steering Displacement Method to Measure Dispersion

The measurement of the dispersion function in a transfer line plays the crucial role for the development of an accurate optics model for the beam tracking simulation. In this technical note, we describe an experimental method to measure the dispersion value at multi-wire location MW063 in the NASA Space Radiation Laboratory (NSRL) transfer line. Finally, we use our MADX model to calculate the dispersion function at the same multi-wire location. The ultimate goal of this measurement and calculation is to understand the right value of dispersion function and the beam size (emittance) at the entrance of NSRL beam line.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

Altered amplitude of low‐frequency fluctuation in basal ganglia correlates to pulmonary ventilation function in COPD patients: A resting‐state fMRI study

Abstract Introduction Patients under chronic obstructive pulmonary disease (COPD) has been reported to be associated with a higher prevalence of cognitive impairment (CI). However, it is still largely unknown whether the aberrant resting‐state spontaneous neuronal activity pattern reflected by the amplitude of low‐frequency fluctuation (ALFF) analysis will be associated with the CI in COPD patients. Materials A total of 28 COPD patients and 26 healthy controls were enrolled in this study. Of all the subjects, structural and functional MRI data, spirometry tests performance and neuropsychological assessments of different cognitive domains were collected. Voxel‐based two‐sample t tests were used to detect brain regions showing differences in the ALFF value between COPD patients and healthy controls. An additional fMRI runs with supplementary oxygen delivery were employed to explore the impact of elevated partial pressure of oxygen (PaO 2 ) or moderate hyperoxia on ALFF in COPD patients and healthy controls respectively. Results More extensive white matter lesion was detected in COPD patients. COPD patients exhibit decreased ALFF value in bilateral basal ganglia areas and right thalamus, and aberrant ALFF value is correlated with PaO 2 and pulmonary ventilation function (FEV1%pred). COPD patients performed worse in the Digit Span Test (reverse), Digit Symbol Substitution Test, Trail‐making test (A and B) than controls. After supplementary oxygen inhalation, the ALFF value of basal ganglia and right thalamus significantly increased in the controls, but not in the COPD patients. Conclusions COPD patients mainly exhibit impaired executive function but not long‐term memory in cognitive function assessment. Aberrant ALFF alteration in the deep brain may be directly related to lower PaO 2 in COPD patients.

Lu, Chun‐Qiang↗

DOE OSTI2020

Atomistic simulations of the thermal conductivity of liquids

We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density functional theory or deep molecular dynamics. Our approach is a generalization of SAEMD for solids, where the thermal conductivity is computed in the steady state, instead of a transient regime, thus properly taking into account diffusive terms in the heat equation. We present results for liquid water at ambient conditions and under pressure and discuss simulation requirements to obtain converged values of the thermal conductivity as a function of size and simulation time.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Control of matrix converters using machine learning

A method of controlling a matrix converter system is provided. The method includes receiving an operating condition and consulting a trained Q-data structure for reward values associated with respective switching states of the switching matrix for an operating state that corresponds to the operating condition. The Q-data structure is trained using Q-learning to map a reward value predicted for respective switching states to respective discrete operating states. The method further includes sorting the reward values predicted for the respective switching states mapped to the operating state that corresponds to the operating condition, selecting a subset of the set of the mappings as a function of a result of sorting the reward values associated with the switching states of the operating state, evaluating each switching state included in the subset, and selecting an optimal switching state for the operating condition based on a result of evaluating the switching states of the subset.

Chamie, Mahmoud El↗

DOE OSTI2022

Integrating Data From In Vitro New Approach Methodologies for Developmental Neurotoxicity

Abstract In vivo developmental neurotoxicity (DNT) testing is resource intensive and lacks information on cellular processes affected by chemicals. To address this, DNT new approach methodologies (NAMs) are being evaluated, including: the microelectrode array neuronal network formation assay; and high-content imaging to evaluate proliferation, apoptosis, neurite outgrowth, and synaptogenesis. This work addresses 3 hypotheses: (1) a broad screening battery provides a sensitive marker of DNT bioactivity; (2) selective bioactivity (occurring at noncytotoxic concentrations) may indicate functional processes disrupted; and, (3) a subset of endpoints may optimally classify chemicals with in vivo evidence for DNT. The dataset was comprised of 92 chemicals screened in all 57 assay endpoints sourced from publicly available data, including a set of DNT NAM evaluation chemicals with putative positives (53) and negatives (13). The DNT NAM battery provides a sensitive marker of DNT bioactivity, particularly in cytotoxicity and network connectivity parameters. Hierarchical clustering suggested potency (including cytotoxicity) was important for classifying positive chemicals with high sensitivity (93%) but failed to distinguish patterns of disrupted functional processes. In contrast, clustering of selective values revealed informative patterns of differential activity but demonstrated lower sensitivity (74%). The false negatives were associated with several limitations, such as the maximal concentration tested or gaps in the biology captured by the current battery. This work demonstrates that this multi-dimensional assay suite provides a sensitive biomarker for DNT bioactivity, with selective activity providing possible insight into specific functional processes affected by chemical exposure and a basis for further research.

Carstens, Kelly E.↗

DOE OSTI2019

Analytical Examination of the Relationship between Fuel Properties, Engine Efficiency, and R Factor Values

The variability in gasoline energy content, though most frequently not a consumer concern, is an issue of concern for vehicle manufacturers in demonstrating compliance with regulatory requirements. Advancements in both vehicle technology, test methodology, and fuel formulations have increased the level of visibility and concern with regard to the energy content of fuels used for regulatory testing. The R factor was introduced into fuel economy calculations for vehicle certification in the late 1980s as a means of addressing batch-to-batch variations in the heating value of certification fuels and the resulting variations in fuel economy results. While previous studies have investigated values of the R factor for modern vehicles through experimentation, subsequent engine studies have made clear that it is difficult to distinguish between the confounding factors that influence engine efficiency when R is being studied experimentally. The proposed study focuses on an analytical approach to examining the heating value effects so that R values can be studied without the influence of confounding effects of other fuel properties. Data previously published for a 1.6-liter naturally-aspirated engine are used as a case study to explore the relationship between fuel properties, engine efficiency, and R factor values. The results demonstrate that engine efficiency does vary as a result of differences in heating value among fuels, although other factors that are variant among fuels also impact efficiency. R factor values depend not only on the difference in heating value between two fuels, but also on the directionality of the change and on engine operating loads. The latter is integral because the reference engine efficiency point is itself a function of the engine operating condition. R factor values asymptotically approach unity as engine operating load increases. Increasing engine efficiency causes R values for a given test fuel to increase. A method is presented for which the test data from only one fuel is required to establish R factor values for individual vehicles and test cycles. An alternative method of establishing Indolene fuel economy equivalency for certification tests is also discussed.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Statistical characteristics of laser interference and its effect on IR optoelectronic observation systems

We consider statistical characteristics of laser interference recorded in the focal region of an IR optoelectronic observation system under field and out-of-field illumination by laser radiation. The applicability of the analytical description of experimental histograms of the laser interference signal distribution at the photodetector array output using the probability density approximations in the form of gamma distribution and the Gaussian function is substantiated. It is shown that the specific form of these functions is determined both by the mean value (mathematical expectation) of the interference signal and by the characteristic parameter M, which depends on the statistical properties of the laser interference. (laser applications and other issues in quantum electronics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Charge State of Metallic Nanoparticles on a Conducting Substrate

The charge state of a disordered system of metallic nanoparticles on a conducting substrate is analyzed. The theoretical model that describes thermostimulated tunnel transitions of electrons between the particles and also the electron transitions between the particles and the substrate due to the difference in the work functions has been built. The model takes into account the interaction of the charges of the nearest particles and also the interaction of the particle charges with the image charges in the substrate. The Monte Carlo computer simulation for this model makes it possible to obtain the distribution pattern of the charge in structures with different nanoparticle density in a one-layer coating on the substrate at various values of the dielectric permittivity of the environment and various values of the difference of the work functions of particles and the substrate. The numerical results for structures with Ni and Pt nanoparticles on a carbon substrate, which are often used as catalysts of chemical processes, are presented as an example.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Usefulness of a Pretreatment CT-Based Modified RENAL Nephrometry Score in Predicting Renal Function After Cryotherapy for T1a Renal Mass

Purpose: We investigated the usefulness of the modified RENAL nephrometry (mRN) scoring system for predicting post-cryotherapy renal function in patients with T1a renal mass. Patients and Methods: A total of 75 patients with a T1a renal mass were enrolled. The mRN score was determined based on the tumor size, the tumor’s exophytic/endophytic properties, the tumor’s nearness to the collecting system, and the anterior/posterior location of the kidney. The change in the estimated glomerular filtration rate (ΔeGFR) was calculated as follows: ΔeGFR = 100 × ([pretreatment eGFR − eGFR at 6 months after cryotherapy]/pretreatment eGFR). Based on the ΔeGFR results, we classified the patients into two groups: a preserved renal function group (ΔeGFR < 10%) and an impaired renal function group (ΔeGFR ≥ 10%). We then analyzed the relationships between the mRN score and ΔeGFR and between the mRN score and the chronic kidney disease (CKD) stage. Results: The mean ΔeGFR for all patients was 5.5%. The mRN scores of the preserved renal function group (5.8 ± 0.3) were significantly lower than those of the impaired group (7.4 ± 0.3) (p < 0.001). When the mRN score cutoff value was set at 7 points, the mRN had 67.7% sensitivity, 72.7% specificity, 61.8% positive predictive value (PPV), 76.1% negative predictive value (NPV), and 70.7% accuracy for predicting impaired renal function. For predicting a deterioration of CKD stage, the mRN had 92.9% sensitivity, 67.2% specificity, 39.4% PPV, 97.6% NPV, and 72% accuracy. Conclusion: Our newly proposed modified RENAL nephrometry score was suggested to be useful for predicting renal function after renal cryotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Horizon constraints on holographic Green’s functions

We explore a new class of general properties of thermal holographic Green’s functions that can be deduced from the near-horizon behaviour of classical perturbations in asymptotically anti-de Sitter spacetimes. We show that at negative imaginary Matsubara frequencies and appropriate complex values of the wavenumber the retarded Green’s functions of generic operators are not uniquely defined, due to the lack of a unique ingoing solution for the bulk perturbations. From a boundary perspective these ‘pole-skipping’ points correspond to locations in the complex frequency and momentum planes at which a line of poles of the retarded Green’s function intersects with a line of zeroes. As a consequence the dispersion relations of collective modes in the boundary theory at energy scales ω ~ T are directly constrained by the bulk dynamics near the black-brane horizon. For the case of conserved U(1) current and energy-momentum tensor operators we give examples where the dispersion relations of hydrodynamic modes pass through a succession of poleskipping points as real wavenumber is increased. We discuss implications of our results for transport, hydrodynamics and quantum chaos in holographic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate predictions of catalytic behavior or mechanistic pathways. Here, we use grand canonical density functional theory (GC-DFT) to model electrochemical CO2 reduction (CO2R) over metal- and nitrogen-doped graphene catalysts (MNCs) and explicitly include the effects of the applied potential. We used GC-DFT to compute the CO2 to CO reaction intermediate energies at -0.3, -0.7, and -1.2 VSHE catalyzed by MNCs each doped with 1 of the 10 3d block metals coordinated by four pyridinic nitrogen atoms. Our results predict that Sc-, Ti-, Co-, Cu-, and Zn-N4Cs effectively catalyze CO2R at moderate to large reducing potentials (-0.7 to -1.2 VSHE). ZnN4C is a particularly promising electrocatalyst for CO2R to CO both at low and moderate applied potentials based on our thermodynamic analysis. Our findings also explain the observed pH independence of CO production over FeN4C and predict that the rate-determining step of CO2R over FeN4C is not *CO2- formation but rather *CO desorption. Additionally, the GC-DFT-computed density of states analysis illustrates how the electronic states of MNCs and adsorbates change non-uniformly with applied potential, resulting in a significantly increased *CO2- stability relative to other intermediates and demonstrating that the formation of the adsorbed *CO2- anion is critical to CO2R activation. This work demonstrates how GC-DFT paves the way for physically realistic and accurate theoretical simulations of reacting electrochemical systems.

CO2 reduction↗

DOE OSTI2020

Different bonding type along each crystallographic axis: Computational study of poly($\textit{p}$-phenylene terephthalamide)

Poly($\textit{p}$-phenylene terephthalamide) (PPTA) exhibits van der Waals (vdW) bonding along its $\textit{a}$ axis, hydrogen bonding along its $\textit{b}$ axis, and covalent bonding along its $\textit{c}$ axis. In this work, we explore the structural and mechanical properties of PPTA using density functional theory with various functionals including LDA, PBE, PBE+rVV10L, SCAN, and SCAN+rVV10, compared with available experiments. The hierarchy of nonempirical semilocal functionals LDA, PBE, and SCAN (not fitted to any multicenter bonded system) includes differing amounts of intermediate-range vdW interaction. rVV10 is the long-range vdW correction. (rVV10L differs from rVV10 only in the value of a range parameter.) Among the tested functionals, SCAN shows the best performance for the lattice parameters of PPTA along the two crystal directions involving vdW or hydrogen-bond interaction. The equilibrium lattice constants obtained by SCAN and PBE+rVV10L are closest to experimental data, while SCAN+rVV10 slightly overbinds the system. We study the mechanical response of PPTA by applying strain along three lattice directions. Due to the inclusion of vdW interaction, SCAN, PBE+rVV10L, and SCAN+rVV10 all exhibit correct bonding strain-energy curves. On the contrary, PBE strongly underestimates the vdW interaction needed to resist uniaxial stretching along the $\textit{a}$ axis. The Young's modulus and yield strength of PPTA are computed and compared with previous results. The experimental values are much smaller than the computed ones, mainly due to the fact that the PPTA fiber samples used for measurements are mechanically weaker than the perfect molecular crystals considered in the simulations. Interestingly, when a compressive uniaxial stress of 25 Kbar is applied along the $\textit{b}$ axis, a structural phase transition, in which the hydrogen bonds reform along one diagonal of the $\textit{ab}$ rectangle, is predicted by SCAN.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Review of Power System Support Functions for Inverter-Based Distributed Energy Resources - Standards, Control Algorithms, and Trends

Penetration of renewable energy in power systems has been increasing in the past decades in response to increased global electricity demand and concerns for the environment. Distributed energy resources (DERs) based on renewables have experienced rapid growth thanks to the incentive programs and broad-based participation. With the growing prevalence of DERs, the risk of grid instability and vulnerability increases due to the intermittent nature of renewable energy. At the same time, the voltage and frequency deviation problems emerge more often when the reverse power flow occurs under supply-demand imbalance in distributed power systems. Standards and grid codes have been issued for DER inverters to interconnect with the distribution grid. The updated standard and grid codes expect DERs to provide a variety of power system support functions in order to incorporate higher DER penetration and to maximize DER value to the grid. This paper provides an overview of the power system support functions from renewable DER inverters, which are categorized as: voltage regulation by active/reactive power control, frequency regulation by active power control, voltage ride-through, and frequency ride-through. The benefits and drawbacks of each algorithm are presented and compared with its predecessor, manifesting the logic in the evolution of the algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Repeatable masking of sensitive data

The various technologies presented herein relate to enabling a value generated based upon a physical unclonable function (PUF) response to be available as needed, while also preventing exposure of the PUF to a malicious entity. A masked PUF response can be generated based upon applying a function to a combination of the PUF response and a data file (e.g., a bitstream), and the masked PUF response is forwarded to a requesting entity, rather than the PUF response. Hence, the PUF is masked from any entity requiring access to the PUF. The PUF can be located in a FPGA, wherein the data file is a bitstream pertinent to one or more configurable logic blocks included in the FPGA. A first masked PUF response generated with a first data file can have a different value to a second masked PUF response generated with a second data file.

Hamlet, Jason↗

DOE OSTI2024

Shorter function summaries for finite state machine-based high consequence systems using logic synthesis and tautologies (Final Report LDRD 24-1302)

Computer programs are often viewed as collections of functions – each function has parameters (inputs) and computes a return value, and each has potential side effects that modify program state (outputs). In this research, a Sandia symbolic execution tool designed to support “human-in-the-loop” analysis was modified to automatically create “function summaries,” and a new tool, “diaboolical,” was created to support enhancing readability of the summary using a novel approach to bit-vector simplification that leverages logic synthesis and tautologies. For this effort, students at Auburn University created several finite state machines (FSMs) to serve as exemplars for high-consequence systems. Function summaries for each of the machines were obtained, and then portions of the summaries were simplified using both diaboolical and the simplification procedure of a popular SMT solver. A comparison of the results shows that diaboolical can often produce smaller function summaries, with expression length improvements over the unsimplified function summaries ranging from 0% to 90% for diaboolical and 0% to 65% for the SMT solver, though diaboolical had a significantly greater cost in time. Diaboolical was evaluated against a collection of “arbitrary” C-code as well as FSM exemplars, and for both datasets it achieved an approximately 10% improvement in expression length compared to simplifications that could be obtained using existing techniques. Function summaries can assist assurance efforts that evaluate existing systems and their executable code. A smaller function summary is likely easier for humans to understand and could thus increase the ability and efficacy of assurance practices centered around the analysis of executable artifacts.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Editorial: Lignocellulose valorization: Fractionation, conversion and applications

Lignocellulosic biomass is the most abundant form of renewable feedstock on the Earth. Chemicals, energies, and materials derived from lignocellulosic biomass are renewable and sustainable, and have the potential to replace fossil feedstocks. Biorefinery, a process to fractionate lignocellulose into the three major components, is considered the most pivotal step for bioenergy, biomaterials and biochemicals. However, due to the complex hierarchy and chemical structures, only limited lignocellulose is valorized into value-added products, and most of them are burnt or just discarded. Therefore, there is a need to investigate the heterogeneous structure of lignocellulose, improve its efficient fractionation into cellulose, hemicelluloses and lignin, and develop the technology that can convert the lignocellulose into high-value chemical products and high-performance functional materials in a sustainable and promising configuration. In short, the ultimate goal of biomass utilization is that the production of biofuels and biomaterials in industrial applications must be cost-, and performance-competitive with petroleum-derived equivalents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Correlation between ferroelectricity and ferroelectric orthorhombic phase of Hf x Zr 1-x O 2 thin films using synchrotron x-ray analysis

The change in the interplanar spacing ( d -spacing) including the ferroelectric orthorhombic (O) phase in the low-temperature fabricated Hf x Zr 1-x O 2 (HZO) films was studied using synchrotron grazing-incidence wide-angle x-ray scattering analysis. The 10-nm-thick HZO films were fabricated by thermal and plasma-enhanced atomic layer deposition (TH- and PE-ALD) methods using H 2 O gas and O 2 plasma as oxidants, respectively, and a post-metallization annealing (PMA) was performed at 300–400 °C. The d -spacing of the mixture of (111)-, (101)-, and (111)-planes of O, tetragonal (T), and cubic (C) phases, respectively, for the TH- and PE-ALD HZO films increased up to 2.99 Å with an increase in PMA temperature, while the d -spacing estimated by conventional x-ray diffraction was 2.92 Å regardless of the PMA temperature. The remanent polarization (2 P r = P r + - P r - ) of the HZO films increased as the PMA temperature increased. It is clear that the 2 P r value satisfied a linear relationship as a function of the d -spacing of O(111)/T(101)/C(111) phases. Furthermore, the wake-up effect was found to depend on the ferroelectric O phase formation. The wake-up effect was significantly reduced in both the TH- and PE-ALD HZO films after the PMA at 400 °C due to the increase in the ferroelectric O phase formation. The leakage current density ( J )–electric field properties of the PE-ALD HZO film with the lowest d -spacing were divided into three steps, such as low, middle, and large J values, in the wake-up (10 3 cycles), pristine (10 0 cycle), and fatigue (10 7 cycles) states, respectively. Therefore, an analysis of the ferroelectric O phase is very important for understanding the ferroelectricity including endurance.

36 MATERIALS SCIENCE↗