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

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Emergent area laws from entangled matrices

We consider a wavefunction of large N matrices supported close to an emergent classical fuzzy sphere geometry. The SU( N ) Gauss law of the theory enforces correlations between the matrix degrees of freedom associated to a geometric subregion and their complement. We call this ‘Gauss law entanglement’. We show that the subregion degrees of freedom transform under a single dominant, low rank representation of SU( N ). The corresponding Gauss law entanglement entropy is given by the logarithm of the dimension of this dominant representation. It is found that, after coarse-graining in momentum space, the SU( N ) Gauss law entanglement entropy is proportional to the geometric area bounding the subregion. The constant of proportionality goes like the inverse of an emergent Maxwell coupling constant, reminiscent of gravitational entropy.

1/N Expansion↗
DOE OSTI2025

Wormholes, branes and finite matrices in sine dilaton gravity

We compute the double trumpet in sine dilaton gravity via WdW quantization. The wormhole size is discretized. The wormhole amplitude matches the spectral correlation of a finite-cut matrix integral, where matrices have large but finite dimensions. This strongly suggests an identification of the sine dilaton gravity theory with the q-deformed JT gravity matrix integral. At the very least, it captures all universal content of that matrix model. The disk decomposes into the physical (gauge invariant) solutions of the WdW equation, which are trumpets with discrete sizes. This decomposition modifies the usual no-boundary wavefunction to a normalizable one in sine dilaton gravity.

2D Gravity↗
DOE OSTI2018

Influence of Intermolecular Interactions and Axial Ligands on the Absorption Spectra of Metallophthalocyanines in Solid-State Matrices

The influences of the structure of the anionic axial ligands in Group-IIIA and -IVA metal–phthalocyanine complexes and intermolecular interactions on the absorption spectra of the macroheterocycles in solutions, an organic polymer, and nanoporous silicate gel matrices were studied. It was shown that anionic Cl – ligands of the central metal ion were effectively substituted for hydroxyls (OH –) during the synthesis and purification of the metallophthalocyanines. Studies of solid-state nanoporous samples obtained by the sol-gel method showed that activator hydroxoaluminumphthalocyanine molecules were incorporated as monomers into the organo-inorganic silicate material. The optically homogeneous luminescent xerogel could be used in optical devices for the wavelength range adjacent to the near-IR region.

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

Using Sr Resin with mixed acid matrices

Here, the quantification of radioactive material dispersed following the release of 90Sr, whether accidental or intentional, would be of high importance. Depending on the circumstances, it is possible that the contaminated materials would need to be completely digested prior to quantification. Many sample matrices require a mixture of different acids be employed to achieve total dissolution. Unfortunately, one the most common approaches for the separation of strontium, extraction chromatography with Sr Resin, has only been fully characterized in pure mineral acid solutions. This work shows that Sr Resin can be used effectively with high concentration mixtures of nitric and hydrochloric acids in the presence or absence of hydrofluoric acid, thereby potentially negating the need for conversion to a pure mineral acid matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Corrosion of aluminium metal in OPC- and CAC-based cement matrices

Corrosion of aluminium metal in ordinary Portland cement (OPC) based pastes produces hydrogen gas and expansive reaction products causing problems for the encapsulation of aluminium containing nuclear wastes. Although corrosion of aluminium in cements has been long known, the extent of aluminium corrosion in the cement matrices and effects of such reaction on the cement phases are not well established. The present study investigates the corrosion reaction of aluminium in OPC, OPC-blast furnace slag (BFS) and calcium aluminate cement (CAC) based systems. The total amount of aluminium able to corrode in an OPC and 4:1 BFS:OPC system was determined, and the correlation between the amount of calcium hydroxide in the system and the reaction of aluminium obtained. It was also shown that a CAC-based system could offer a potential matrix to incorporate aluminium metal with a further reduction of pH by introduction of phosphate, producing a calcium phosphate cement.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Software defined network inference with evolutionary optimal observation matrices

A key requirement for network management is the accurate and reliable monitoring of relevant network characteristics. In today's large-scale networks, this is a challenging task due to the scarcity of network measurement resources and the hard constraints that this imposes. Here, this paper proposes a new framework, called SNIPER, which leverages the flexibility provided by Software-Defined Networking (SDN) to design the optimal observation or measurement matrix that can lead to the best achievable estimation accuracy using Matrix Completion (MC) techniques. To cope with the complexity of designing large-scale optimal observation matrices, we use the Evolutionary Optimization Algorithms (EOA) which directly target the ultimate estimation accuracy as the optimization objective function. We evaluate the performance of SNIPER using both synthetic and real network measurement traces from different network topologies and by considering two main applications for per-flow size and delay estimations. Our results show that SNIPER can be applied to a variety of network performance measurements under hard resource constraints. For example, by measuring only 8.8% of all per-flow path delays in Harvard network [1], congested paths can be detected with probability of 0.94. Finally, to demonstrate the feasibility of our framework, we also have implemented a prototype of SNIPER in Mininet.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Stability of engineered nanomaterials in complex aqueous matrices: Settling behaviour of CeO{sub 2} nanoparticles in natural surface waters

The stability of engineered nanoparticles (ENPs) in complex aqueous matrices is a key determinant of their fate and potential toxicity towards the aquatic environment and human health. Metal oxide nanoparticles, such as CeO{sub 2} ENPs, are increasingly being incorporated into a wide range of industrial and commercial applications, which will undoubtedly result in their (unintentional) release into the environment. Hereby, the behaviour and fate of CeO{sub 2} ENPs could potentially serve as model for other nanoparticles that possess similar characteristics. The present study examined the stability and settling of CeO{sub 2} ENPs (7.3±1.4 nm) as well as Ce{sup 3+} ions in 10 distinct natural surface waters during 7 d, under stagnant and isothermal experimental conditions. Natural water samples were collected throughout Flanders (Belgium) and were thoroughly characterized. For the majority of the surface waters, a substantial depletion (>95%) of the initially added CeO{sub 2} ENPs was observed just below the liquid surface of the water samples after 7 d. In all cases, the reduction was considerably higher for CeO{sub 2} ENPs than for Ce{sup 3+} ions (<68%). A first-order kinetics model was able to describe the observed time-dependant removal of both CeO{sub 2} ENPs (R{sup 2}≥0.998) and Ce{sup 3+} ions (R{sup 2}≥0.812) from the water column, at least in case notable sedimentation occurred over time. Solution-pH appeared to be a prime parameter governing nanoparticle colloidal stability. Moreover, the suspended solids (TSS) content also seemed to be an important factor affecting the settling rate and residual fraction of CeO{sub 2} ENPs as well as Ce{sup 3+} ions in natural surface waters. Correlation results also suggest potential association and co-precipitation of CeO{sub 2} ENPs with aluminium- and iron-containing natural colloidal material. The CeO{sub 2} ENPs remained stable in dispersion in surface water characterized by a low pH, ionic strength (IS), and TSS content, indicating the eventual stability and settling behaviour of the nanoparticles was likely determined by a combination of physicochemical parameters. Finally, ionic release from the nanoparticle surface was also examined and appeared to be negligible in all of the tested natural waters. - Highlights: • Solution-pH appeared to be a key factor determining CeO{sub 2} ENPs colloidal stability. • A 1st-order kinetics model could describe the time-dependant settling of CeO{sub 2} ENPs. • Suspended solids content affected the settling rate and residual cerium fraction. • CeO{sub 2} ENPs remained stable in dispersion in water with low pH, IS, and TSS content. • Ionic release from the CeO{sub 2} ENPs appeared negligible in all surface waters.

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

Application of trichloroacetimidate-mediated benzylation to the detection of pinacolyl methylphosphonic acid in standardised proficiency test matrices

Here, a procedure for the qualitative analysis of pinacolyl methylphosphonic acid (PMPA), a degradation product from the nerve agent Soman (GD), is presented. The protocol involves the derivatization of PMPA with benzyl trichloroacetimidate resulting in its benzylation under neutral conditions, a desirable attribute in the presence of other base-sensitive analytes. The method was found to perform well in the detection of this Schedule 2 chemical, spiked at low concentrations, in three different test matrices, two soils and one liquid, featured in different Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency tests.

Chemistry↗
DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Rapid analysis of 237 Np and Pu isotopes in unseparated sample matrices using ICP-MS/MS

Inductively coupled plasma tandem mass spectrometry (ICP-MS/MS) is an emerging technique for measuring actinide isotopes when assessing pre- and post- detonation nuclear material. In this study, ICP-MS/MS was investigated for direct Np and Pu quantitation in unseparated, dissolved bulk soil matrices. To achieve this, purified nitric oxide (NO) was investigated for the reactivity of Th, Np, U, Pu, Am, and Cm. Purifying NO prior to the collision reaction cell (CRC) results in increased sensitivity and allows for higher gas flows to be utilized for the removal of interferences. Here, the interference from uranium hydrides was mitigated to less than 3.85 x 10 -11 . This method was demonstrated on standard reference materials which were measured for 237 Np and 238,239,240 Pu in dilute sample digestions. The 238 Pu measurement was validated by spiking into a standard reference material and was accurately measured with an excess of 85000 of 238 U.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Assessing Gas-Phase Ion Reactivity of 50 Elements with NO and the Direct Application for 239 Pu in Complex Matrices Using ICP-MS/MS

Understanding the reactivity of metal cations with various reaction gases in ICP-MS/MS is important to determine the best gas to use for a given analyte/interference pair. In this study, nitric oxide (NO) was investigated as the reaction gas following previous experimental designs. The reactions with 50 elements were investigated to examine periodic trends in reactivity, validate theoretical modeling of reaction enthalpies as a method to screen reactant gases, and provide a baseline for potential in-line gas separation methods. ICP-MS/MS studies involving actinides are typically limited to Th, U and Pu, with analyses of Np and Am rarely reported in the literature. To date, only two previous methods have investigated the use of NO in ICP-MS/MS analyses. To showcase the utility of NO, a method was developed to measure 239 Pu in the presence of environmental matrix constituent and other actinides, like what could be expected from post-detonation debris, with no chemical separation prior to analysis. 239 Pu + was reacted to form 239 Pu 16 O + , eliminating interferences derived from the sample matrix by measuring 239 Pu + intensity at m/z = 255 ( 239 Pu 16 O + ). To validate NO for 238 U 1 H + interference removal in environmental matrices, standard reference materials were diluted to 1 mg per gram of solution and spiked to 0.05 pg/g of 239 Pu and 1 µg/g 238 U (Pu/U = 5 x 10 -8 ). Measured 239 Pu concentrations were within 6% of the spiked value. In conclusion, these results demonstrate that reliable 239 Pu measurements can be made at levels relevant to nuclear forensics without the need for extensive chemical matrix separation prior to analysis.

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

Is the Matrix Completion of Reduced Density Matrices Unique?

Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce the computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina’s theorem (Rosina, M. Queen’s Papers on Pure and Applied Mathematics , 1968, No. 11, 369), we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum–stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi–Hubbard model.

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

Encapsulation of Perovskite Nanocrystals into Macroscale Polymer Matrices: Enhanced Stability and Polarization

Lead halide perovskites hold promise for photonic devices, due to their superior optoelectronic properties. However, their use is limited by poor stability and toxicity. We demonstrate enhanced water and light stability of high-surface-area colloidal perovskite nanocrystals by encapsulation of colloidal CsPbBr 3 quantum dots into matched hydrophobic macroscale polymeric matrices. This is achieved by mixing the quantum dots with presynthesized high-molecular-weight polymers. In this work, we monitor the photoluminescence quantum yield of the perovskite-polymer nanocomposite films under water-soaking for the first time, finding no change even after >4 months of continuous immersion in water. Furthermore, photostability is greatly enhanced in the macroscale polymer-encapsulated nanocrystal perovskites, which sustain >10 10 absorption events per quantum dot prior to photodegradation, a significant threshold for potential device use. Control of the quantum dot shape in these thin-film polymer composite enables color tunability via strong quantum-confinement in nanoplates and significant room temperature polarized emission from perovskite nanowires. Not only does the high-molecular-weight polymer protect the perovskites from the environment but also no escaped lead was detected in water that was in contact with the encapsulated perovskites for months. In conclusion, our ligand-passivated perovskite-macroscale polymer composites provide a robust platform for diverse photonic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

CMPO-Functionalized Silica Sorbents for pH-Tunable Separation and Enrichment of Rare-Earth Elements from Environmental Matrices

Rare-earth elements (REEs) are crucial in many applications, yet mutual separation is challenging due to their similar chemical behavior. Octylphenyl- N,N-diisobutyl carbamoyl methyl phosphine oxide (CMPO) is an organophosphorus ligand originally developed for extracting actinides and lanthanides from spent nuclear fuel. Here, we report a pH-tunable CMPOfunctionalized silica sorbent for selective REE separation from complex aqueous matrices. A CMPO-associated silica gel sorbent was synthesized and characterized by Brunauer−Emmett−Teller (BET) surface area, scanning electron microscopy, and X-ray photoelectron spectroscopy to confirm the surface functionalization and binding behavior. Sorbent performance was evaluated by using a synthetic 46- element solution and a real phosphate rock fertilizer leachate. Notably, REEs were successfully eluted with ultrapure water, demonstrating reversible desorption controlled by pH adjustment. Packed-bed column studies increased the REE mass fraction from 3.6% to 64% (20-fold enrichment), with up to 30-fold enrichment of neodymium. The adsorption process follows the Langmuir isotherm behavior and follows pseudo-second-order kinetics. The uptake capacity of 1 μmol of REEs per 4.2 μmol of CMPO supports the formation of a predominantly 4:1 ligand:rare earth element(III) pseudocomplex. These results demonstrate CMPO-functionalized silica as a selective, water-elutable, and low-chemical-input platform for sustainable REE recovery from environmental and industrial sources.

chelating ligands↗
DOE OSTI2021

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

We report nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires rigorous quantum characterization of both electronic and nuclear motion. However, such first principles treatments of multi-dimensional systems have so far been rather limited due to the lack of accurate coupled potential energy surfaces and difficulties associated with quantum dynamics. In this Perspective, we review recent advances in developing high-fidelity analytical diabatic potential energy matrices for quantum dynamical investigations of polyatomic uni- and bi-molecular nonadiabatic processes, by machine learning of high-level ab initio data. Special attention is paid to methods of diabatization, high fidelity construction of multi-state coupled potential energy surfaces and property surfaces, as well as quantum mechanical characterization of nonadiabatic nuclear dynamics. To illustrate the tremendous progress made by these new developments, several examples are discussed, in which direct comparison with quantum state resolved measurements led to either confirmation of the observation or sometimes reinterpretation of the experimental data. The insights gained in these prototypical systems greatly advance our understanding of nonadiabatic dynamics in chemical systems.

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

Calculated covariance matrices for fission product yields using BeoH

Fission product yields (FPY) are important for a variety of applications (reactor neutronics, spent fuel, dosimetry, radiochemistry, etc.) and are currently included in many of the evaluated libraries around the world. The FPYs in the current US evaluation, ENDF/B-VIII.0, are mainly based on the 1994 evaluation of England and Rider and have only had slight updates—such as the inclusion of a 2 MeV point for 239 Pu—since their development. Additionally, only mean values and uncertainties are included in the evaluation, not full correlations. Los Alamos National Laboratory, in collaboration with several other institutes, has been working on an updated evaluation for the FPYs of 239 Pu(n,f), 235 U(n,f), 238 U(n,f), and 252 Cf(sf) using the deterministic, Hauser-Feshbach, fission fragment decay code, BeoH. BeoH calculates the FPYs consistently with many other prompt and delayed fission observables, explicitly taking into account multi-chance fission and ensuring consistency between observables. In addition to providing updated means and uncertainties for the FPYs on a pointwise energy grid from thermal to 20 MeV, we calculate correlations between all FPYs at each incident energy and across incident energies. Here, we discuss the development of these covariance matrices, differences in the correlations between FPYs based on the parameters that are included in the model optimization, and correlations across incident energies for neutron-induced fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Photochemical reaction of sulfur hexafluoride with water in low-temperature xenon matrices

Sulfur hexafluoride SF{sub 6} is a very stable molecule with which very few reactions with other molecules have been reported. Here, we report a photochemical reaction of SF{sub 6} with water molecules using a matrix-isolation technique, where SF{sub 6} and H{sub 2}O were co-condensed in Xe matrices, and the products were observed using infrared spectroscopy. Irradiation at 193 nm from an ArF excimer laser caused the simultaneous decomposition of SF{sub 6} and H{sub 2}O, which resulted in the production of novel species. Infrared spectra and molecular orbital calculations of the species showed that the product was a SF{sub 4}{center_dot}{center_dot}{center_dot}HF{center_dot}{center_dot}{center_dot}HOF complex, which consists of hydrogen bonds and charge transfer interaction between S and F atoms. The assignment of the species was confirmed by isotope shifts using D and {sup 18}O isotope substitutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗