Search NASA⌕ Search

SEARCH · Search NASA

Results for “matric potential”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Improved semiclassical model for real-time evaporation of matrix black holes

In this paper, we study real-time classical matrix mechanics of a simplified 2 × 2 matrix model inspired by the black hole evaporation problem. This is a step towards making a quantitative model of real-time evaporation of a black hole, which is realized as a bound state of D0-branes in string theory. The model we study is the reduction of Yang–Mills in 2 + 1 dimension to 0 + 1 dimensions, which has been corrected with an additional potential that can be interpreted as a zero-point energy for fermions. Our goal is to understand the lifetime of such a classical bound state object in the classical regime. To do so, we pay particular attention to when D-particles separate to check that the “off-diagonal modes” of the matrices become adiabatic and use that information to improve on existing models of evaporation. It turns out that the naive expectation value of the lifetime with the fermionic correction is infinite. This is a logarithmic divergence that arises from very large excursions in the separation between the branes near the threshold for classical evaporation. The adiabatic behavior lets us get some analytic control of the dynamics in this regime to get this estimate. This divergence is cutoff in the quantum theory due to quantization of the adiabatic parameter, resulting in a long lifetime of the bound state, with a parametric dependence of order log(1/ℏ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Improving scalability of electronic structure code for molecular simulations in the presence of environment

A scalable density functional electronic code with Gaussian basis set, called UTEP-NRLMOL, is developed to perform simulations of molecular systems in the presence of the environment with particular attention to the memory requirements. In the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for density functional calculations scale as N*N, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers of cores, the limited amount of memory available on a given node and poor scalability of the electronic structure codes hinder their efficient usage of these platforms. We have introduced new scaling and parallelization paradigms using MPI-3 shared-memory functionality combined with usage of sparse algebra and storage of matrices in sparse format. This extends the range of applicability of the UTEP-NRLMOL code to large systems over 10,000 atoms, or using up to 67,000 basis functions, and making use of HPC architectures using over 6,000 processors utilizing all available cores. We have also interfaced code with effective fragment potential and polarizable continuum model libraries. The code was used in simulations of several applications which are published in reputed scientific journals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Influence of Surface Treatment on the Interfacial and Mechanical Performance of Metal-Insert Overmolded Composites

Structural composites with metal inserts are gaining increasing interest enabling light weight design for energy efficiency, provide insulation, corrosion protection without compromising mechanical integrity. Such over molded metal-polymer composites show strong potential in many automotive and aerospace component parts, e.g. car bumper, chassis, door, brackets, fasteners, etc. Despite several advantages, metal-polymer dissimilar interface remains a weak spot in structural design, requiring further investigation to improve interfacial interlocking. The current work focuses on enhancing the metal-polymer adhesion between stainless steel inserts and polymer matrices (e.g. acrylonitrile butadiene styrene resin (ABS), and polyamide 66 (PA66) through surface treatment via chemical etching and mechanical roughening. In the chemical etching process, metal substrates were treated with aqua regia solution for different time intervals to evaluate surface roughness measured by water contact angle and morphology analysis. For mechanical roughening approach, metal inserts were subjected to blasting for surface abrasion. Treated samples were also functionalized with aminosilane coupling agent which showed successful grafting on the surface measured by water contact angle. Metal inserts with micro level surface roughness through etching exhibited significant 21% improvement in adhesion strength compared to untreated inserts; however, the effect of silane treatment on the interfacial strength was found to be highly matrix dependent.

Saha, Subhabrata [ORNL] (ORCID:000000033966064X)↗
DOE OSTI2024

Proteomics Analysis of Human Contaminant Proteins

Complete characterization of unknowns via proteomics remains challenging. There exist regions of mass spectrometry-based proteomics data where empirical measurements are not attributed to peptides, and/or sequenced peptides from mass spectra are not attributed to any source. These uncharacterized regions are known as the “dark” proteome. Many proteomics tools rely on some a priori knowledge of sample composition; few tools allow for investigation of unknowns without relying on composition assumptions. Further, the potential low abundance of minor traces in these uncharacterized regions can make elucidation of the “dark” proteome challenging. Herein, we describe the development and evaluation of approaches to study the “dark” proteome and move towards an untargeted approach for more complete characterization, namely by studying minor human protein traces in non-human samples and combining that approach with non-human source organism identification without relying on assumptions. Human protein markers, in the form of genetically variant peptides, have been extensively examined in a variety of human matrices, including blood, plasma, and hair, but have yet to be investigated in non-human samples, such as cell cultures, as human contaminant traces. Genetically variant peptides are those that are found in proteins carrying single nucleotide polymorphisms. In this work, we aimed to (1) investigate the feasibility of detecting human contaminant genetically variant peptides (GVPs) in a diverse set of non-human organisms using public proteomics data and a computational pipeline, as well as to (2) develop a combined capability for untargeted source organism characterization and GVP detection. To our knowledge, this is the first report of applying these approaches towards a more complete proteomic characterization of unknowns. We successfully demonstrate the feasibility of broad human contaminant GVP detection in proteomics data, develop a better understanding of GVP detectability, characterize the sample-to-sample variability in GVP detection, and identify a core set of GVPs that can potentially be used as markers indicative of the human contaminant traces portion of the “dark” proteome. Further, we developed and evaluated a combined pipeline, MARLOWE-GVP, that enables both untargeted source organism characterization and GVP detection. We show high accuracy of correct source organism characterization and high degree of similarity of human contaminant GVP detection compared to the conventional approach. Success on both these efforts have allowed us to advance our understanding and characterization of the “dark” proteome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Advancements in active filler-contained polymer solid-state electrolytes for lithium-metal batteries: A concise review

Lithium-metal batteries (LMBs) usually are regarded as the pinnacle of next-generation energy storage due to the high specific capacity and low redox potential of the Li-metal anode. However, their development is hindered by safety hazards related to flammable electrolytes and uncontrolled side reactions within the battery. Both polymer and solid-state inorganic electrolytes, despite their potential, exhibit shortcomings that limit their practical applications. Active filler-containing polymer electrolytes (AFPEs) offer a promising solution by combining the benefits of both types. Enhanced by supramolecular interactions between the polymer matrix and active fillers, AFPEs demonstrate superior electrochemical performance over traditional polymer electrolytes. This review discusses the progress in active fillers and various polymer matrices, examining the factors that enhance performance, particularly ionic conductivity. It also outlines the future research directions of AFPEs, aiming to broaden the application of solid electrolytes in high-performance LMBs.

All solid-state batteries↗
DOE OSTI2020

Electrochemical Detection of Oxycodone and Its Main Metabolites with Nafion-Coated Single-Walled Carbon Nanotube Electrodes

Oxycodone is a strong opioid frequently used as an analgesic. Although proven efficacious in the management of moderate to severe acute pain and cancer pain, use of oxycodone imposes a risk of adverse effects such as addiction, overdose, and death. Fast and accurate determination of oxycodone blood concentration would enable personalized dosing and monitoring of the analgesic as well as quick diagnostics of possible overdose in emergency care. However, in addition to the parent drug, several metabolites are always present in the blood after a dose of oxycodone, and to date, there is no electrochemical data available on any of these metabolites. In this paper, a single-walled carbon nanotube (SWCNT) electrode and a Nafion-coated SWCNT electrode were used, for the first time, to study the electrochemical behavior of oxycodone and its two main metabolites, noroxycodone and oxymorphone. Both electrode types could selectively detect oxycodone in the presence of noroxycodone and oxymorphone. However, we have previously shown that addition of a Nafion coating on top of the SWCNT electrode is essential for direct measurements in complex biological matrices. Therefore, in this work, the Nafion/SWCNT electrode was further characterized and used for measuring clinically relevant concentrations of oxycodone in buffer solution. The limit of detection for oxycodone with the Nafion/SWCNT sensor was 85 nM, and the linear range was 0.5–10 μM in buffer solution. Furthermore, this study shows that the fabricated Nafion/SWCNT sensor has potential to be applied in clinical concentration measurements.

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

The engineered single guide RNA structure as a biomarker for gene-editing reagent exposure

Abstract CRISPR arrays and CRISPR-associated (Cas) proteins comprise a prevalent adaptive immune system in bacteria and archaea. These systems defend against exogenous parasitic mobile genetic elements. The adaption of single effector CRISPR-Cas systems has massively facilitated gene-editing due to the reprogrammable guide RNA. The guide RNA affords little priming space for conventional PCR-based nucleic acid tests without foreknowledge of the spacer sequence. Further impeding detection of gene-editor exposure, these systems are derived from human microflora and pathogens ( Staphylococcus pyogenes , Streptococcus aureus , etc.) that contaminate human patient samples. The single guide RNA—formed from the CRISPR RNA (crRNA) and transactivating RNA (tracrRNA)—harbors a variable tetraloop sequence between the two RNA segments, complicating PCR assays. Identical single effector Cas proteins are used for gene-editing and naturally by bacteria. Antibodies raised against these Cas proteins are unable to distinguish CRISPR-Cas gene-editors from bacterial contaminant. To overcome the high potential for false positives, we have developed a DNA displacement assay to specifically detect gene-editors. We leveraged the single guide RNA structure as an engineered moiety for gene-editor exposure that does not cross-react with bacterial CRISPRs. Our assay has been validated for five common CRISPR systems and functions in complex sample matrices.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Complex eigenvalue instantons and the Fredholm determinant expansion in the Gross-Witten-Wadia model

We study the leading nonperturbative corrections to the strong-coupling (ungapped) phase of the Gross-Witten-Wadia (GWW) integral over unitary matrices, to one-loop order. We compute these corrections directly in terms of eigenvalue tunneling in a holomorphic presentation of the integral over eigenvalues. The leading nonperturbative contribution to the partition function comes from a pair of complex eigenvalue instantons. We show that these are in fact “ghost instantons”, which are extrema of the one-eigenvalue effective potential on the “unphysical sheet” of the spectral curve and have been discussed in detail recently by Mariño, Schiappa, and Schwick. Further, we discuss the relationship of these instantons to the Fredholm determinant expansion of the unitary matrix integral, which has recently become an object of interest in the computations of BPS indices of supersymmetric gauge theories and black holes. We find that, after taking the ’t Hooft limit, the first correction given by the Fredholm determinant expansion of the GWW integral agrees precisely with the leading nonperturbative correction, to one-loop order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A Trapping-Micro-LC-FAIMS/dCV-MS Strategy for Ultrasensitive and Robust Targeted Quantification of Protein Drugs and Biomarkers

The sensitivity of LC-MS in quantifying target proteins in plasma/tissues is significantly hindered by co-eluted matrix interferences. While antibody-based immuno-enrichment effectively reduces interferences, developing and optimizing antibodies are often time-consuming and costly. Here, in this study, by leveraging the orthogonal separation capability of Field Asymmetric Ion Mobility Spectrometry (FAIMS), we developed a FAIMS/differential-compensation-voltage (FAIMS/dCV) method for antibody-free, robust, and ultra-sensitive quantification of target proteins directly from plasma/tissue digests. By comparing the intensity-CV profiles of the target vs. co-eluted endogenous interferences, the FAIMS/dCV approach identifies the optimal CV for quantification of each target protein, thus maximizing the signal-to-noise ratio (S/N). Compared to quantification without FAIMS, this technique dramatically reduces endogenous interferences, showing a median improvement of the S/N by 14.8-fold for the quantification of 17 representative protein drugs and biomarkers in plasma or tissues and a 5.2-fold median increase in S/N over conventional FAIMS approach, which uses the peak CV of each target. We also discovered that the established CV parameters remain consistent over months and are matrix-independent, affirming the robustness of the developed FAIMS/dCV method and the transferability of the method across matrices. The developed method was successfully demonstrated in three applications: the quantification of monoclonal antibodies with sub-ng/mL LOQ in plasma, an investigation of the time courses of evolocumab and its target PCSK9 in a preclinical setting, and a clinical investigation of low abundance obesity-related biomarkers. This innovative and easy-to-use method has extensive potential in clinical and pharmaceutical research, particularly where sensitive and high-throughput quantification of protein drugs and biomarkers is required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Unfolding quantum computer readout noise

Abstract In the current era of noisy intermediate-scale quantum computers, noisy qubits can result in biased results for early quantum algorithm applications. This is a significant challenge for interpreting results from quantum computer simulations for quantum chemistry, nuclear physics, high energy physics (HEP), and other emerging scientific applications. An important class of qubit errors are readout errors. The most basic method to correct readout errors is matrix inversion, using a response matrix built from simple operations to probe the rate of transitions from known initial quantum states to readout outcomes. One challenge with inverting matrices with large off-diagonal components is that the results are sensitive to statistical fluctuations. This challenge is familiar to HEP, where prior-independent regularized matrix inversion techniques (“unfolding”) have been developed for years to correct for acceptance and detector effects, when performing differential cross section measurements. We study one such method, known as iterative Bayesian unfolding, as a potential tool for correcting readout errors from universal gate-based quantum computers. This method is shown to avoid pathologies from commonly used matrix inversion and least squares methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Studies of Helium Behavior in Uranium Hexafluoride

Several issues have arisen from experimental observations and/or theoretical postulation related to the behavior of helium in uranium hexafluoride (UF 6 ) matrices and how it may impact the ability to use this noble gas to quantify the fill date of the cylinder. A series of experiments was conducted to address several such issues, and the results and implications are reported here. Two issues relate to bias in the helium measurement due to ambient air from extraneous sources such as atmospheric air or from potential holdup in a large, activated alumina chemical trap. These issues are really a question of differential retention of helium versus three other inert gas isotopes (representative of other noble gases found in air) used as a calibration for air in leakage. Discernable bias was not detected in either case. Another issue had to do with helium potentially brought into the cylinder by a liquid UF 6 fill and subsequently released as the material solidifies and/or during storage. The solubility of helium in liquid UF 6 was measured to investigate this theory. The experiment quantified the potential magnitude of the initial helium contribution if present. The final issue was that of retention of helium in solid UF 6 . Investigation of this theory necessitated quantifying both the solubility and the diffusivity of helium in UF 6 . In one experiment, the solubility was measured at cryogenic temperature, allowing quantification of helium in solid UF 6 such as would be found in a cold trap. In a second experiment, transport of helium into and through a macroscopic plug of solid UF 6 was examined. The transport was very slight although apparently detectible. Effectively, only an upper limit to the transport could be determined, but that limit implied that helium holdup in solid UF 6 is a real possibility.

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

Investigation of potential causes of production limiting fouling within SWPF due to mercury solids formation during pH swings within the SWPF process

The Salt Waste Processing Facility (SWPF) goal to investigate the use a high sodium Salt Batch 5 Qualification sample as the radioactive salt solution for mixing tests meant to evaluate the propensity for solids formation between the 5.6 M sodium clarified salt solution (CSS) and scrub solutions (0.05 M HNO 3 and 0.025 M NaOH solutions) during pH changes has been completed at SRNL. The key results and conclusions from this investigation to evaluate the propensity for solids formation between CSS and scrub solutions because of pH fluctuations include the following: None of the 8 test matrices, involving the mixing/titrating of scrub solution with CSS and vice versa, showed any visible evidence for the formation of solids with pH changes. The average turbidity measurements for these 8 tests, excluding test 7, was 21.6 ± 0.4 NTU. This average turbidity value is within 2 sigma of the baseline turbidity value of 20.5 NTU for the CSS only without added scrub solutions. However, only in test 7, which involved the titrating of CSS into dilute nitric acid scrub solution (0.05 M HNO 3 solution), was a small measurable change in the turbidity of the mixture observed at 31.9 ºC. On the other hand, the equivalent test (instantaneous addition of CSS into 0.05 M HNO 3 ) gave an average turbidity measurement value of 21.6 ± 0.6 NTU at a temperature of 24.0 ºC. This difference in turbidity measurement has been attributed to either instrument performance errors or the effect of temperature. It is recommended that these CSS and scrub solution mixing tests be performed with corresponding simulant solutions in a non-radioactive environment. A simulant environment will aid in the full integration of a pH and turbidity meter equipment with the experimental set up. A new detection method, preferable a laser-based method, may be needed in detecting and confirming the precipitation of fine particulates at the right blending times and pH fluctuations in the solution mixtures. On the other hand, the differing free OH concentrations (~2 M in CSS), H + concentrations (0.05 M HNO 3 ) for the titrants and the bulk solutions, may make it almost impossible to observe a neutral pH or a pH in the range of 7-9, where the potential for solids formation is maximized and leads to possible precipitation of minerals like aluminum hydroxides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

An Early Investigation of the HHL Quantum Linear Solver for Scientific Applications

In this paper, we explore using the Harrow–Hassidim–Lloyd (HHL) algorithm to address scientific and engineering problems through quantum computing, utilizing the NWQSim simulation package on a high-performance computing platform. Focusing on domains such as power-grid management and climate projection, we demonstrate the correlations of the accuracy of quantum phase estimation, along with various properties of coefficient matrices, on the final solution and quantum resource cost in iterative and non-iterative numerical methods such as the Newton–Raphson method and finite difference method, as well as their impacts on quantum error correction costs using the Microsoft Azure Quantum resource estimator. We summarize the exponential resource cost from quantum phase estimation before and after quantum error correction and illustrate a potential way to reduce the demands on physical qubits. This work lays down a preliminary step for future investigations, urging a closer examination of quantum algorithms’ scalability and efficiency in domain applications.

hybrid software for QC-HPC↗
DOE OSTI2025

Comparison of measurement techniques and sorption of radium-226 in low and high salinity aqueous samples

Human activities have the potential to redistribute radium (Ra) in the marine environment in a manner that may necessitate monitoring or management of subsequent human or environmental exposures. There is therefore a need to identify accurate and accessible techniques for Ra measurement in high salinity samples and to describe the distribution of Ra in estuarine and marine environments, but most efforts in these areas have focused on low salinity matrices. In addition, rapid and reliable measurements are crucial for time-sensitive samples such as short-lived isotopes or emergency situations. The objective of this study is to describe the limits of detection, cost, and relative ease for measurement of Ra in both low and high salinity aqueous samples via three analytical methods: liquid scintillation counting (LSC), high purity germanium (HPGe) gamma spectrometry, and inductively coupled plasma mass spectrometry (ICP-MS). To contextualize these measurements for real-world scenarios, the partitioning of 226 Ra to substrates relevant to the marine environment was also characterized. Although HPGe detection with solid phase extraction had the lowest limit of detection for low salinity samples (0.27 Bq L −1 ), poor 226 Ra recovery for high salinity samples and high materials costs make this method prohibitive for many users. Limits of detection for high salinity samples were lower for LSC (1.28 Bq L −1 ) than for ICP-MS without dilution (11.4 Bq L −1 ), but significant and unexpected degradation of the high salinity LSC standards was observed after six months. Furthermore, our preferred measurement method for high salinity Ra samples is ICP-MS with sample dilution as necessary to reduce matrix effects.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Randomized Adiabatic Quantum Linear Solver Algorithm with Optimal Complexity Scaling and Detailed Running Costs

Solving linear systems of equations is a fundamental problem with a wide variety of applications across many fields of science, and there is increasing effort to develop quantum linear solver algorithms. Subaşı et al. [Phys. Rev. Lett. 122, 060504 (2019)] proposed a randomized algorithm inspired by adiabatic quantum computing, based on a sequence of random Hamiltonian simulation steps, with suboptimal scaling in the condition number 𝜅 of the linear system and the target error 𝜖. Here we go beyond these results in several ways. Firstly, using filtering [Lin and Tong, Quantum 4, 361 (2020)] and Poissonization techniques [Cunningham and Roland, ArXiv:2406.03972 (2024)], the algorithm complexity is improved to the optimal scaling 𝑂⁡(𝜅⁢log (1/𝜖))—an exponential improvement in 𝜖, and a shaving of a log 𝜅 scaling factor in 𝜅. Secondly, the algorithm is further modified to achieve constant factor improvements, which are vital as we progress towards hardware implementations on fault-tolerant devices. We introduce a cheaper randomized walk operator method replacing Hamiltonian simulation—which also removes the need for potentially challenging classical precomputations; randomized routines are sampled over optimized random variables; circuit constructions are improved. We obtain a closed formula rigorously upper bounding the expected number of times one needs to apply a block-encoding of the linear system matrix to output a quantum state encoding the solution to the linear system. The upper bound is 837⁢𝜅 at 𝜖 = 10 −10 for Hermitian matrices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Numerical Experiments and Identification of Areas for Further Consideration (B639388 Subcontract Quarter II Report)

The second quarter of the project was spent carrying out numerical experiments on a variety of test matrices, using a combination of precisions, with the intent to study the numerical properties (namely, accuracy and convergence behavior) of the Conjugate Gradient (CG) method. We summarize our findings in the remainder of the document. Other activities include attending biweekly xSDK meetings. We are also currently collaborating with Steven Thomas (NREL) on the numerical stability analysis of “low-synch” Gram-Schmidt routines, for potential application within high-performance GMRES variants. This work is in progress. The subsequent quarter will be spent delving into the numerical analysis in order to provide theoretical explanation for the behavior observed in our experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Evaluation of Pozzolan-substituted Cast Stone for Pretreated Hanford Tank Waste

Portland cement. The future availability of quality Class F fly ash has come into question as coal-fired power plants are being converted to gas or taken offline. Consequently, alternative pozzolanic reagents are being evaluated for fly ash replacement in cementitious matrices for treating radioactive waste and debris. In 2023 and 2024, Savannah River National Laboratory (SRNL) was funded to evaluate natural pozzolans for the replacement of Class F fly in the Savannah River Site (SRS) Saltstone formulation. Based on the promising results and uncertain availability of Class F fly ash in the northwestern US, Hanford Tank Waste Operations & Closure, LLC (H2C) requested SRNL to evaluate the potential for substituting natural pozzolans in the Hanford West Area Pretreated Low Activity Tank Waste (PTW/LAW) Cast Stone formulation1 . Task 1 in this request was to determine the change in Cast Stone volume resulting from stabilization/solidification of 1 L of PTW/LAW tank waste. The densities of three (Hess Pumice, tephra pumice, and clinoptilolite zeolite) pozzolan-substituted Baseline Cast Stone mixes were determined, and volume changes relative to the fly ash-Baseline Mix with a water-to-dry mix = 0.40 were calculated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗