Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “qualitative methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantification of Changes in Fill Tube Curvature During Target Assembly

National Ignition Facility (NIF) targets used for inertial confinement fusion (ICF) experiments are precision-engineered assemblies composed of more than 100 components carefully and precisely assembled with accuracies no larger than a few micrometers in most cases. When individual components deviate from these strict specifications during the assembly process, they can induce target failure. An integral component essential to ICF targets is the capsule-fill-tube assembly. This assembly involves bonding the capsule to a fused silica tube less than 5 μm in thickness, through which the tritium and deuterium (T 2 + D 2 ) fuel mixture is injected into the capsule prior to the NIF shot. The filling tube is bonded to a larger fused silica capillary, about 130 μm in outer diameter, which is coated with a polymeric layer on the order of a 10-μm thickness or less. Only tubes exhibiting a deflection equivalent to less than 1% of their total length from a perfectly straight line are suitable for assembly. Slight curvatures on the order of 1 mm over 10 cm can induce unwanted stresses, potentially causing capsule misalignment and resulting in clogging or leaks during the filling process. Despite manually qualitatively sorting each tube for straightness prior assembly, it has been found that the treatments the tubes undergo once attached to the capsule can alter their curvature. Filling tubes that initially satisfy straightness tolerances can undergo geometric deformation, resulting in curvature deviations exceeding 1% of their total length and thus failing to meet target assembly requirements. Here, in this study, we propose a metric to assess the degree of curvature of the filling tubes and to gauge their changes in curvature caused by the standard thermal processing methods employed in target assembly. In addition, we suggest alternatives to mitigate tube curvature, ensuring they conform to specifications following assembly in the final targets.

Materials science↗
NASA NTRS2016

Hydrogen Embrittlement

Hydrogen embrittlement (HE) is a process resulting in a decrease in the fracture toughness or ductility of a metal due to the presence of atomic hydrogen. In addition to pure hydrogen gas as a direct source for the absorption of atomic hydrogen, the damaging effect can manifest itself from other hydrogen-containing gas species such as hydrogen sulfide (H2S), hydrogen chloride (HCl), and hydrogen bromide (HBr) environments. It has been known that H2S environment may result in a much more severe condition of embrittlement than pure hydrogen gas (H2) for certain types of alloys at similar conditions of stress and gas pressure. The reduction of fracture loads can occur at levels well below the yield strength of the material. Hydrogen embrittlement is usually manifest in terms of singular sharp cracks, in contrast to the extensive branching observed for stress corrosion cracking. The initial crack openings and the local deformation associated with crack propagation may be so small that they are difficult to detect except in special nondestructive examinations. Cracks due to HE can grow rapidly with little macroscopic evidence of mechanical deformation in materials that are normally quite ductile. This Technical Memorandum presents a comprehensive review of experimental data for the effects of gaseous Hydrogen Environment Embrittlement (HEE) for several types of metallic materials. Common material screening methods are used to rate the hydrogen degradation of mechanical properties that occur while the material is under an applied stress and exposed to gaseous hydrogen as compared to air or helium, under slow strain rates (SSR) testing. Due to the simplicity and accelerated nature of these tests, the results expressed in terms of HEE index are not intended to necessarily represent true hydrogen service environment for long-term exposure, but rather to provide a practical approach for material screening, which is a useful concept to qualitatively evaluate the severity of hydrogen embrittlement. The effects of hydrogen gas on mechanical properties such as tensile strength, ductility, fracture, low and high cycle fatigue, crack growth rate, and creep rupture are analyzed with respect to the general trends established from the HEE index values. It is observed that the severity of HE effects is also influenced by environmental factors such as pressure, temperature, and hydrogen gas purity. The severity of HE effects is also influenced by material factors such as surface finish, heat treatment, and product forms, compositions, grain direction, and crystal orientations.

Jonathan A. Lee↗
NASA NTRS2018

Meal Replacement Mass Reduction Integration and Acceptability Study

The Orion Multi-Purpose Crew Vehicle (MPCV) and future exploration missions are mass constrained; therefore we are challenged to reduce the mass of the food system by 10% while maintaining safety, nutrition, and acceptability to support crew health and performance for exploration missions. Meal replacement with nutritionally balanced, 700-900 calorie bars was identified as a method to reduce mass. However, commercially available products do not meet the requirements for a meal replacement in the spaceflight food system. The purpose of this task was to develop a variety of nutritionally balanced, high quality, breakfast replacement bars, which enable a 10% food mass savings. To date, six nutrient-dense meal replacement bars have been developed, all of which meet spaceflight nutritional, microbiological, sensory, and shelf-life requirements. The four highest scoring bars were evaluated based on final product sensory acceptability, nutritional stability, qualitative stability of analytical measurements (i.e. color and texture), and microbiological compliance over a period of two years to predict long-term acceptability. All bars maintained overall acceptability throughout the first year of storage, despite minor changes in color and texture. However, added vitamins C, B1, and B9 degraded rapidly in fortified samples of Banana Nut bars, indicating the need for additional development. In addition to shelf-life testing, four bar varieties were evaluated in the Human Exploration Research Analog (HERA), campaign 3, to assess the frequency with which actual meal replacement options may be implemented, based on impact to satiety and psychosocial measurements. Crewmembers (n=16) were asked to consume meal replacement bars every day for the first fifteen days of the mission and every three days for the second half of the mission. Daily surveys assessed the crew's responses to bar acceptability, mood, food fatigue and perceived stress. Preliminary results indicate that the majority of crew members were noncompliant with daily meal replacement during the first half of the mission. Several crew members chose to forgo the meal, resulting in caloric deficits that were higher on skipped-bar days. Body mass loss was significant throughout the mission. Although there was no significant difference in body mass loss overall between the first half and second half of the mission, a higher number of individual crew members lost more body mass in the first half of the mission. Analysis is still ongoing, but current trends suggest that daily involuntary meal replacement can lead to greater individual impacts on body mass and psychological factors, while meal replacement on a more limited basis may be acceptable to most crew for missions up to 30 days. This data should be considered in Orion mass trades with health and human performance.

Sirmons, T.↗
NASA NTRS2014

Challenges in Evaluating Relationships Between Quantitative Data (Carbon Dioxide) and Qualitative Data (Self-Reported Visual Changes)

Understanding the nuances in clinical data is critical in developing a successful data analysis plan. Carbon dioxide (CO2) data are collected on board the International Space Station (ISS) in a continuous stream. Clinical data on ISS are primarily collected via conversations between individual crewmembers and NASA Flight Surgeons during weekly Private Medical Conferences (PMC). Law, et.al, 20141 demonstrated a statistically significant association between weekly average CO2 levels on ISS and self-reported headaches over the reporting period from March 14, 2001 to May 31, 2012. The purpose of this analysis is to describe the evaluation of a possible association between visual changes and CO2 levels on ISS and to discuss challenges in developing an appropriate analysis plan. METHODS & PRELIMINARY RESULTS: A first analysis was conducted following the same study design as the published work on CO2 and self-reported headaches1; substituting self-reported changes in visual acuity in place of self-reported headaches. The analysis demonstrated no statistically significant association between visual impairment characterized by vision symptoms self-reported during PMCs and ISS average CO2 levels over ISS missions. Closer review of the PMC records showed that vision outcomes are not well-documented in terms of clinical severity, timing of onset, or timing of resolution, perhaps due to the incipient nature of vision changes. Vision has been monitored in ISS crewmembers, pre- and post-flight, using standard optometry evaluations. In-flight visual assessments were limited early in the ISS program, primarily consisting of self-perceived changes reported by crewmembers. Recently, on-orbit capabilities have greatly improved. Vision data ranges from self-reported post-flight changes in visual acuity, pre- to postflight changes identified during fundoscopic examination, and in-flight progression measured by advanced on-orbit clinical imaging capabilities at predetermined testing intervals. In contrast, CO2 data are recorded in a continuous stream over time; however, for the initial analysis this data was categorized into weekly averages.

Mendez, C. M.↗
DOE OSTI2020

Where did the tumor start? An inverse solver with sparse localization for tumor growth models

In this work, we present a numerical scheme for solving an inverse problem for parameter estimation in tumor growth models for glioblastomas, a form of aggressive primary brain tumor. The growth model is a reaction–diffusion partial differential equation (PDE) for the tumor concentration. We use a PDE-constrained optimization formulation for the inverse problem. The unknown parameters are the reaction coefficient (proliferation), the diffusion coefficient (infiltration), and the initial condition field for the tumor PDE. Segmentation of magnetic resonance imaging (MRI) scans drive the inverse problem where segmented tumor regions serve as partial observations of the tumor concentration. Like most cases in clinical practice, we use data from a single time snapshot. Moreover, the precise time relative to the initiation of the tumor is unknown, which poses an additional difficulty for inversion. We perform a frozen-coefficient spectral analysis and show that the inverse problem is severely ill-posed. We introduce a biophysically motivated regularization on the structure and magnitude of the tumor initial condition. In particular, we assume that the tumor starts at a few locations (enforced with a sparsity constraint on the initial condition of the tumor) and that the initial condition magnitude in the maximum norm is equal to one. We solve the resulting optimization problem using an inexact quasi-Newton method combined with a compressive sampling algorithm for the sparsity constraint. Our implementation uses PETSc and AccFFT libraries. We conduct numerical experiments on synthetic and clinical images to highlight the improved performance of our solver over a previously existing solver that uses standard two-norm regularization for the calibration parameters. The existing solver is unable to localize the initial condition. Our new solver can localize the initial condition and recover infiltration and proliferation. In clinical datasets (for which the ground truth is unknown), our solver results in qualitatively different solutions compared to the two-norm regularized solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Distributed Rules-Based Deconfliction of ADMS Applications: Part 1: Requirements & Decomposition

This work introduces a rules-based deconfliction methodology for resolving conflicting device control commands issued by advanced power applications considering a range of technical, economic, environmental, and social objectives. The methodology is designed to serve as one of multiple alternative implementations (along with application cooperation and global optimization) for the numerical component of the Deconfliction Pipeline. Development of the methodology is divided into two parts. This first document introduces the requirements, context, and methods for decomposing the deconfliction problem using the Laminar Coordination Framework and Variable Grid Structures. The deconfliction problem is decomposed into a distributed optimization problem based on the concept of quasi-static grid segments, which form independent distributed areas for control and coordination. Selection of the optimal number of decompositions of the deconfliction problem should be made based on a tradeoff analysis between computational speed and global optimality. This second document will define an initial set of technical, economic, and environmental criteria, as well as thirty specific qualitative rules that are used as part of the deconfliction methodology to eliminate non-viable setpoint alternatives. The deconfliction optimization problem is converted into a ranking of individual discrete setpoints, which are scored by the extent to which they satisfy specific decision criteria. The ranking is determined through the concepts of deconfliction exclusivity, priority, and preference. Several multi-criteria decision-making frameworks are examined with the simple multi-attribute rating technique exploiting ranks (SMARTER) recommended as a simple implementation alternative that aligns with the steps of the rules-based deconfliction methodology.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

Meal Replacement Mass Reduction and Integration Acceptability Study

NASA, in planning for long duration missions, has an imperative to provide a food system with the necessary nutrition, acceptability, and safety to ensure sustainment of crew health and performance. The Orion Multi-Purpose Crew Vehicle (MPCV) and future exploration missions are mass constrained; therefore we are challenged to reduce the mass of the food system by 10% while maintaining safety, nutrition, and acceptability for exploration missions. Food bars have previously been used to supplement meals in the Skylab food system, indicating that regular consumption of bars will be acceptable. However, commercially available products do not meet the requirements for a full meal replacement in the spaceflight food system. The purpose of this task is to develop a variety of nutritionally balanced breakfast replacement bars, which meet spaceflight nutritional, microbiological, sensorial, and shelf-life requirements, while enabling a 10% food mass savings. To date, six nutrient-dense meal replacement bars have been developed, using both traditional methods of compression as well as novel ultrasonic compression technologies developed by Creative Resonance Inc. (Phoenix, AZ). All bars will be prioritized based on acceptability and the four top candidates will be evaluated in the Human Exploration Research Analog (HERA) to assess the frequency with which actual meal replacement options may be implemented. Specifically, overall impact to mood, satiety, dietary discomfort, and satisfaction with food will be analyzed to inform successful implementation strategies. In addition, these bars will be evaluated based on final product sensory acceptability, nutritional stability, qualitative stability of analytical measurements (i.e. water activity and texture), and microbiological compliance over two years of storage at room temperature and potential temperature abuse conditions to predict long-term acceptability. It is expected that this work will enable a successful meal replacement strategy to be implemented that maintains crew food consumption and health, while informing exploration missions with appropriate mass savings expectations.

Sirmons, T.↗
NASA NTRS2018

A Numerical and Experimental Investigation of Flow Separation Control over a Wall-Mounted Hump Model

Numerical simulations and wind tunnel experiments were performed to investigate flow separation and its control over a wall-mounted hump model. Three-dimensional, unsteady fluid dynamic simulations were used to capture the relevant flow physics of unsteady flow separation and its control via active and passive flow control methods. Surface pressure measurements and surface oilflow visualization were obtained in the experiments. Current measurements documented a considerably thinner incoming boundary layer, but similar pressure distribution, compared to the reference data reported in the CFD (Computational Fluid Dynamics) Validation (CFDVAL 2004) Experiments. Consistent with the data available in the literature, numerical simulations predicted a longer separation bubble, which manifested itself as a shift in the pressure distributions. Streamwise vortices generated by passive vortex generators increased the suction pressure and provided substantial pressure recovery. Numerical simulations of vortex generators qualitatively predicted the effects of control, and revealed patterns of attached/separated flow regions. On the other hand, active flow control using steady discrete jets reduced, but was not able to eliminate, flow separation for the tested configuration. Although the major disagreement between the numerical and experimental results was in the pressure recovery region due to the inaccurate prediction of separation bubbles, the relative pressure recoveries from the baselines were comparable. Surface oilflow visualization and simulated surface streamlines were qualitatively in good agreement revealing the key flow features.

Koklu, Mehti↗
DOE OSTI2020

Ethylene Dehydroaromatization over Ga‐ZSM‐5 Catalysts: Nature and Role of Gallium Speciation

Abstract Bifunctional catalysis in zeolites possessing both Brønsted and Lewis acid sites offers unique opportunities to tailor shape selectivity and enhance catalyst performance. Here, we examine the impact of framework and extra‐framework gallium species on enriched aromatics production in zeolite ZSM‐5. We compare three distinct methods of preparing Ga‐ZSM‐5 and reveal direct (single step) synthesis leads to optimal catalysts compared to post‐synthesis methods. Using a combination of state‐of‐the‐art characterization, catalyst testing, and density functional theory calculations, we show that Ga Lewis acid sites strongly favor aromatization. Our findings also suggest Ga(framework)–Ga(extra‐framework) pairings, which can only be achieved in materials prepared by direct synthesis, are the most energetically favorable sites for reaction pathways leading to aromatics. Calculated acid site exchange energies between extra‐framework Ga at framework sites comprised of either Al or Ga reveal a site‐specific preference for stabilizing Lewis acids, which is qualitatively consistent with experimental measurements. These findings indicate the possibility of tailoring Lewis acid siting by the placement of Ga heteroatoms at distinct tetrahedral sites in the zeolite framework, which can have a marked impact on catalyst performance relative to conventional H‐ZSM‐5.

Zhou, Yunwen↗
DOE OSTI2025

Thermodynamics of the dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 in applied magnetic fields

The recently discovered dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 is a promising three-dimensional quantum spin liquid candidate which shows no signs of ordering at low temperature. Here we investigate the thermodynamic response to magnetic fields applied along the global [110] direction using specific heat measurements and fits using numerical methods, and solve the corresponding magnetic structure using neutron diffraction. Specific heat data in moderate fields are reproduced well, however, at high fields the agreement is not satisfactory. We especially observe a two-step release of entropy, a finding that demands a review of both theory and experiment. We address it within the framework of three possible scenarios, including an analysis of the crystal field Hamiltonian not restricted to the two-dimensional single-ion doublet subspace. We conclusively rule out two of these scenarios and find qualitative agreement with a simple model of field misalignment with respect to the crystalline direction. As a result, we discuss the implications of our findings for [111] applied fields and for future experiments on Ce 2 Hf 2 O 7 and its sister compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Destabilizing a Social Network Model via Intrinsic Feedback Vulnerabilities

Social influence plays a significant role in shaping individual sentiments and actions, particularly in a world of ubiquitous digital interconnection. The rapid development of generative artificial intelligence (AI) has given rise to well-founded concerns regarding the potential implementation of radicalization techniques in social media. Motivated by these developments, we present a case study investigating the effects of small but intentional perturbations on a simple social network. We employ Taylor's classic model of social influence and tools from robust control theory (most notably the Dynamical Structure Function (DSF)), to identify perturbations that qualitatively alter the system's behavior while remaining as unobtrusive as possible. We examine two such scenarios: perturbations to an existing link and perturbations that introduce a new link to the network. In each case, we identify destabilizing perturbations of minimal norm and simulate their effects. Remarkably, we find that small but targeted alterations to network structure may lead to the radicalization of all agents, exhibiting the potential for large-scale shifts in collective behavior to be triggered by comparatively minuscule adjustments in social influence. Given that this method of identifying perturbations that are innocuous yet destabilizing applies to any suitable dynamical system, our findings emphasize a need for similar analyses to be carried out on real systems (e.g., real social networks), to identify the places where such dynamics may already exist.

Rogers, Lane [ORNL]↗
DOE OSTI2022

Monte Carlo Simulation and Reconstruction: Assessment of Myocardial Perfusion Imaging of Tracer Dynamics With Cardiac Motion Due to Deformation and Respiration Using Gamma Camera With Continuous Acquisition

Purpose: Myocardial perfusion imaging (MPI) with single photon emission computed tomography (SPECT) is routinely used for stress testing in nuclear medicine. Recently, our group extended its potential going from 3D visual qualitative image analysis to 4D spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration and the estimated myocardial blood flow (MBF) and coronary flow reserve (CFR). However, the quality of reconstructed image is compromised due to cardiac deformation and respiration. The work presented here develops an algorithm that reconstructs the dynamic sequence of separate respiratory and cardiac phases and evaluates the algorithm with data simulated with a Monte Carlo simulation for the continuous image acquisition and processing with a slowly rotating SPECT camera. Methods: A clinically realistic Monte Carlo (MC) simulation is developed using the 4D Extended Cardiac Torso (XCAT) digital phantom with respiratory and cardiac motion to model continuous data acquisition of dynamic cardiac SPECT with slowly rotating gamma cameras by incorporating deformation and displacement of the myocardium due to cardiac and respiratory motion. We extended our previously developed 4D maximum-likelihood expectation-maximization (MLEM) reconstruction algorithm for a data set binned from a continuous list mode (LM) simulation with cardiac and respiratory information. Our spatiotemporal image reconstruction uses splines to explicitly model the temporal change of the tracer for each cardiac and respiratory gate that delineates the myocardial spatial position as the tracer washes in and out. Unlike in a fully list-mode data acquisition and reconstruction the accumulated photons are binned over a specific but very short time interval corresponding to each cardiac and respiratory gate. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it continuously deforms. These results are then compared with the conventional 4D spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. Mean Stabilized Activity (MSA), signal to noise ratio (SNR) and Bias for the myocardium activities for three different target-to-background ratios (TBRs) are evaluated. Dynamic quantitative indices such as wash-in (K1) and wash-out (k2) rates at each gate were also estimated. Results: The MSA and SNR are higher with higher TBRs while biases were improved with higher TBRs to less than 10%. The correlation between exhalation-inhalation sequence with the ground truth during respiratory cycle was excellent. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Estimated values of K1 and k2 were also consistent with the ground truth. Conclusion: The continuous image acquisition for dynamic scan using conventional two-head gamma cameras can provide valuable information for MPI. Our study demonstrated the viability of using a continuous image acquisition method on a widely used clinical two-head SPECT system. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Precise implementation of reconstruction algorithms, better segmentation techniques by generating images of different tissue types and background activity would improve the feasibility of the method in real clinical environment.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1981

Evaluation of SLAR and thematic mapper MSS data for forest cover mapping using computer-aided analysis techniques

A set of training statistics for the 30 meter resolution simulated thematic mapper MSS data was generated based on land use/land cover classes. In addition to this supervised data set, a nonsupervised multicluster block of training statistics is being defined in order to compare the classification results and evaluate the effect of the different training selection methods on classification performance. Two test data sets, defined using a stratified sampling procedure incorporating a grid system with dimensions of 50 lines by 50 columns, and another set based on an analyst supervised set of test fields were used to evaluate the classifications of the TMS data. The supervised training data set generated training statistics, and a per point Gaussian maximum likelihood classification of the 1979 TMS data was obtained. The August 1980 MSS data was radiometrically adjusted. The SAR data was redigitized and the SAR imagery was qualitatively analyzed.

Hoffer, R. M.↗
DOE OSTI2024

Investigation of thermal damage in explosive bridgewire detonators via discrete element method simulations

Exploding bridgewire (EBW) detonators are used to rapidly and reliably initiate energetic reactions by exploding a bridgewire via Joule heating. While the mechanisms of EBW detonators have been studied extensively in nominal conditions, comparatively few studies have addressed thermally damaged detonator operability. We present a mesoscale simulation study of thermal damage in a representative EBW detonator, using discrete element method (DEM) simulations that explicitly account for individual particles in the pressed explosive powder. We use a simplified model of melting, where solid spherical particles undergo uniform shrinking, and fluid dynamics are ignored. The subsequent settling of particles results in the formation of a gap between the solid powder and the bridgewire, which we study under different conditions. In particular, particle cohesion has a significant effect on gap formation and settling behavior, where sufficiently high cohesion leads to coalescence of particles into a free-standing pellet. This behavior is qualitatively compared to experimental visualization data, and simulations are shown to capture several key changes in pellet shape. We derive a minimum and maximum limit on gap formation during melting using simple geometric arguments. In the absence of cohesion, results agree with the maximum gap size. With increasing cohesion, the gap size decreases, eventually saturating at the minimum limit. In conclusion, we present results for different combinations of interparticle cohesion and detonator orientations with respect to gravity, demonstrating the complex behavior of these systems and the potential for DEM simulations to capture a range of scenarios.

cohesive powders↗
DOE OSTI2021

From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

The mercury dihalides show a remarkable diversity in the structural preferences in their minimum energy structure types, spanning molecular to strongly bound ionic solids. A challenge in the development of density functional methods for extended systems is to arrive at strategies that serve equally well such a broad range of bonding modes or structural preferences. The chemical bonding and the stabilities of mercury dihalides and the general utility and reliability of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences in these metal dihalides is examined. Here, we show that, in contrast with the uncorrected generalized gradient approximation of the Perdew-Burke-Erzenhoff (PBE) exchange-correlation functional, qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX 2 systems for X = F, Cl, Br, and I. The possible existence of a low-temperature cotunnite polymorph for HgF 2 and PbF 2 is posited.

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

Quantum entanglement correlations in double quark PDFs

Methods from Quantum Information Theory are used to scrutinize quantum correlations encoded in the two-quark density matrix over light-cone momentum fractions x 1 and x 2 . A nonperturbative three quark model light-cone wavefunction predicts significant nonclassical correlations associated with the “entanglement negativity” measure for asymmetric and small quark momentum fractions. We perform one step of QCD scale evolution of the entire density matrix, not just its diagonal (dPDF), by computing collinearly divergent corrections due to the emission of a gluon. Finally, we present first qualitative numerical results for single-step scale evolution of quantum entanglement correlations in double quark PDFs. At a higher Q 2 scale, the nonclassical correlations manifest in the dPDF for nearly symmetric momentum fractions.

Entanglement in field theory↗
DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Distributed Rules-Based Deconfliction of ADMS Applications - Part 2: Conceptual Implementation

This work introduces a rules-based deconfliction methodology for resolving conflicting device control commands issued by advanced power applications considering a range of technical, economic, environmental, and social objectives. The methodology is designed to serve as one of multiple alternative implementations (along with application cooperation and global optimization) for the numerical component of the Deconfliction Pipeline. Development of the methodology is divided into two parts. The first document previously defined the requirements, context, and methods for decomposing the deconfliction problem using the Laminar Coordination Framework and Variable Grid Structures. The deconfliction problem was decomposed into a distributed optimization problem based on the concept of quasi-static grid segments, which form independent distributed areas for control and coordination. It was recommended that selection of the optimal number of decompositions of the deconfliction problem be made based on a tradeoff analysis between computational speed and global optimality. This second document defines an initial set of technical, economic, and environmental criteria, as well as thirty specific qualitative rules that are used as part of the deconfliction methodology to eliminate non-viable setpoint alternatives. The deconfliction optimization problem is converted into a ranking of individual discrete setpoints, which are scored by the extent to which they satisfy specific decision criteria. The ranking is determined through the concepts of deconfliction exclusivity, priority, and preference. Several multi-criteria decision-making frameworks are examined with the simple multi-attribute rating technique exploiting ranks (SMARTER) recommended as a simple implementation alternative that aligns with the steps of the rules-based deconfliction methodology.

97 MATHEMATICS AND COMPUTING↗