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Results for “correlation screening”

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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Localization of Bogoliubov quasiparticles in interacting Bose gases with correlated disorder

We study the Anderson localization of Bogoliubov quasiparticles (elementary many-body excitations) in a weakly interacting Bose gas of chemical potential {mu} subjected to a disordered potential V. We introduce a general mapping (valid for weak inhomogeneous potentials in any dimension) of the Bogoliubov-de Gennes equations onto a single-particle Schroedinger-like equation with an effective potential. For disordered potentials, the Schroedinger-like equation accounts for the scattering and localization properties of the Bogoliubov quasiparticles. We derive analytically the localization lengths for correlated disordered potentials in the one-dimensional geometry. Our approach relies on a perturbative expansion in V/{mu}, which we develop up to third order, and we discuss the impact of the various perturbation orders. Our predictions are shown to be in very good agreement with direct numerical calculations. We identify different localization regimes: For low energy, the effective disordered potential exhibits a strong screening by the quasicondensate density background, and localization is suppressed. For high-energy excitations, the effective disordered potential reduces to the bare disordered potential, and the localization properties of quasiparticles are the same as for free particles. The maximum of localization is found at intermediate energy when the quasicondensate healing length is of the order of the disorder correlation length. Possible extensions of our work to higher dimensions are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Triplet Transfer Mediates Triplet Pair Separation during Singlet Fission in 6,13-Bis(triisopropylsilylethynyl)-Pentacene

Triplet population dynamics of solution cast films of isolated polymorphs of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pn) provide quantitative experimental evidence that triplet excitation energy transfer is the dominant mechanism for correlated triplet pair (CTP) separation during singlet fission. Variations in CTP separation rates are compared for polymorphs of TIPS-Pn with their triplet diffusion characteristics that are controlled by their crystal structures. Since triplet energy transfer is a spin-forbidden process requiring direct wavefunction overlap, simple calculations of electron and hole transfer integrals are used to predict how molecular packing arrangements would influence triplet transfer rates. The transfer integrals reveal how differences in the packing arrangements affect electronic interactions between pairs of TIPS-Pn molecules, which are correlated with the relative rates of CTP separation in the polymorphs. Here these findings suggest that relatively simple computations in conjunction with measurements of molecular packing structures may be used as screening tools to predict a priori whether new types of singlet fission sensitizers have the potential to undergo fast separation of CTP states to form multiplied triplets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Important Role of Ion Flux Regulated by Separators in Lithium Metal Batteries

Abstract Polyolefin separators are the most common separators used in rechargeable lithium (Li)‐ion batteries. However, the influence of different polyolefin separators on the performance of Li metal batteries (LMBs) has not been well studied. By performing particle injection simulations on the reconstructed three‐dimensional pores of different polyethylene separators, it is revealed that the pore structure of the separator has a significant impact on the ion flux distribution, the Li deposition behavior, and consequently, the cycle life of LMBs. It is also discovered that the homogeneity factor of Li‐ion toward Li metal electrode is positively correlated to the longevity and reproducibility of LMBs. This work not only emphasizes the importance of the pore structure of polyolefin separators but also provides an economic and effective method to screen favorable separators for LMBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Organic superbases in Lewis pair catalyzed hydrogenations of imines

Organic superbases have recently emerged as powerful components in metal-free catalytic systems, yet their role in frustrated Lewis pair (FLP) catalyzed hydrogenation reactions remain underexplored. In this article, we investigate the diphosphazene superbases P 2 - t Bu (1) and P 2 -Et (2) as base components combined with electronically tunable boranes of formula 9-(X n -C 6 H 5-n )BBN, where X n = 4-NMe₂, 4-OMe, 4-Me, 4-H, 4-F, 4-OCF 3 , 4-CF 3 , 3,5-(CF3), in FLP-catalyzed hydrogenations of imines. While the more sterically encumbered base 1 forms persistent FLPs whose activity correlates with the hydride affinity of the borane, less hindered base 2 generates Lewis acid–base adducts and displays superior catalytic performance, especially with boranes of lower hydride affinity. A systematic screening identified the adduct 2/9-(4-MeO-C 6 H 4 )BBN as the most active catalytic system, achieving quantitative hydrogenation of N-benzylidene aniline at 80 °C and H 2 pressures as low as 40 bar in THF. Multinuclear NMR spectroscopic studies and DFT calculations support a mechanistic scenario in which reversible adduct formation and subsequent dissociation to the free acid–base pair precede heterolytic H₂ cleavage, with adduct stability and borane electrophilicity concurrently dictating catalytic activity. Under optimized conditions, the most active catalyst system, 2/9-(4-MeO-C 6 H 4 )BBN, hydrogenates a broad range of aldimines, including electron-rich 4-NMe₂ and push-pull substrates, mono- and bis-ortho-substituted imines, and selected heteroaryl imines, with excellent yields and selectivity. Collectively, these findings establish design principles for tuning BBN-derived FLP systems and expand the scope of metal-free hydrogenation catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Measurements of correlations enhanced collision rates in the mildly correlated regime (Γ~1)

We measure the perpendicular-to-parallel collision rate ν ⊥|| in laser cooled, magnetized ion plasmas in the mildly correlated regime of Γ~1 and find collision rates enhanced by exp(Γ). This ν⊥|| enhancement due to correlations is directly analogous to the enhancement of fusion collisions in hot dense stellar plasmas, as first analyzed by Salpeter [Aust. J. Phys. 7, 373 (1954)]. The enhancement is caused by screening of the repulsive Coulomb potential between charges, allowing closer collisions for a given relative energy. The measurements indicate that the screening is done by thermal particles and allows us to rule out dynamical screening theories, which predict no enhancement to the collisions rate for Γ≲ 1.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Transgenic switchgrass ( Panicum virgatum L.) targeted for reduced recalcitrance to bioconversion: A two-year comparative analysis of field-grown lines modified for target gene or genetic element expression

Five different types of transgenic ( GAUT4 , miRNA, MYB4, COMT and FPGS ) Panicum virgatum L. (switchgrass) were grown in a field in Knoxville, Tenn., USA over two consecutive years between 2011 and 2015 in separate experiments. Clonal replicates were established (year-one) and produced much greater biomass during the second year. After each growing season the above ground biomass was analyzed for cell wall sugars and for recalcitrance to enzymatic digestibility, and biofuel using a separate hydrolysis and fermentation (SHF) screen. Here, each transgenic event and control had more glucan, xylan and less ethanol (g/g basis) from the second year of growth relative to the first year plants. There was no correlation between plant carbohydrate content and biofuel production. In each of cell wall-targeted transgenics, GAUT4 , MYB4, COMT and FPGS , the second year of growth resulted in increased carbohydrate abundance (up to 12%) and reduced recalcitrance through higher ethanol yields (up to 21%) over the non-transgenic control plants.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Shock wave ignition of magnesium powders

The paper is concerned with magnesium powder ignition caused by the interaction of powder with incident shock wave-induced flows. Experimentally observed ignition delays are correlated with predicted times for particle melting and the onset of thermal erosion, and a good agreement is found between experiment and theory. Ignition delays were measured as functions of particle screening, cloud concentration, incident shock strength, initial pressure, and oxygen concentration (diluted with nitrogen). An expression for the Nusselt number in the Reynolds number range 0-10,000 and the Mach number range 0-6 is proposed. The expression, when applied to predict particle behavior, provides results in agreement with experimental data for M/Re less than 0.5.

Fox, T. W.↗
NASA NTRS2004

MODIS Solar Calibration Simulation Assisted Refinement

A detailed optical radiometric model has been created of the MODIS instruments solar calibration process. This model takes into account the orientation and distance of the spacecraft with respect to the sun, the correlated motions of the scan mirror and the sun, all of the optical elements, the detector locations on the visible and near IR focal planes, the solar diffuser and the attenuation screen with all of its hundreds of pinholes. An efficient computational scheme, takes into account all of these factors and has produced results which reproduce the observed time dependent intensity variations on the two focal planes with considerable fidelity. This agreement between predictions and observations, has given insight to the causes of some small time dependent variations and how to incorporate them into the overall calibration scheme. The radiometric model is described and modeled and actual measurements are presented and compared.

Waluschka, Eugene↗
DOE OSTI2025

A Data-Driven Framework for Predicting the Sorting and Screening Performance of an Integrated Biomass Feedstock Preprocessing System

The characteristics of mechanically sorted and screened lignocellulosic biomass, such as the mass contents of corn stover anatomical fractions (leaves, husks, stalks, cobs, etc.), can be used to calculate the intermediate feedstock quality attributes “yield” and “purity” that indicate the conversion efficiency of biocrude. No prior study has investigated the correlations from the characteristics of raw biomass and preprocessing unit operation parameters to those intermediate feedstock quality attributes. This work presents a data-driven framework for assessing and predicting the intermediate feedstock quality attributes in an integrated biomass feedstock preprocessing system. Our study used corn stover as a typical type of herbaceous biomass because of its abundance in the U.S. It began with data acquisition of moisture content, particle size distribution, and anatomical fractions of the materials after each unit operation in the system. The objective of this preprocessing system is to minimize husks and leaves and maximizing cobs and stalks by mechanically separating the materials into three streams via disc screen and air separator. Prototype neural network models were then developed to evaluate the feasibility of predicting process outcomes based on measurable parameters. It is found that incorporating physical constraints into these prediction models significantly enhances the accuracy of the predicted yield and purity against the ground truth data. The experimental data and model predictions indicate that decreasing throughput increases purity, while higher throughput results in lower purity. Finally, an optimization problem was introduced to search optimal combinations of feed material properties and preprocessing unit operation parameters, as the intermediate feedstock quality attributes – yield and purity, appeared to be competing factors. The study also suggests the continual need to improve the data-driven framework’s predictability by incorporating more accurate physical models to describe the dynamics in the preprocessing units such as the air separator.

09 - BIOMASS FUELS↗
DOE OSTI2022

Investigating color screening in proton-nucleus collisions with complex potentials*

Abstract Color screening and parton inelastic scattering modify the heavy-quark antiquark potential in mediums consisting of particles from quantum chromodynamics (QCD), leading to the suppression of quarkonium production in relativistic heavy-ion collisions. Owing to the small charm/anti-charm ( ) pair production number in proton-nucleus ( pA ) collisions, the correlation between different pairs is negligible, which makes the Schrödinger equation viable for tracking the evolution of only one pair. We employ the time-dependent Schrödinger equation with an in-medium potential to study the evolution of charmonium wave functions in a hydrodynamic-like QCD medium produced in pA collisions. We explore different parametrizations of real and imaginary parts of the potential and calculate the nuclear modification factors ( ) of and in TeV energy p -Pb collisions at the Large Hadron Collider (LHC). Comparing strong and weak screening scenarios with experimental data in this approach, we arrive at the conclusion that color screening is weak at temperatures close to the deconfined phase transition. Moreover, the imaginary part of the potential is crucial in describing the experimental data, which is consistent with widely studied semi-classical approaches, where dissociation rates are essential.

Physics↗
DOE OSTI2022

Sequence-defined Pareto frontier of a copolymer structure

The correlations between the sequence of monomers in a macromolecule and its three-dimensional (3D) structure is a grand challenge in polymer science. The properties and functions of macromolecules depend on their 3D shape that has appeared to be dictated by their monomer sequence. However, the progress towards understanding the sequence–structure-property correlations and their utilization in materials engineering are slow because it is almost impossible to characterize an astronomically large number of possible sequences of a copolymer using traditional experimental and simulation methods. To address this problem, here, we combine evolutionary computing and coarse-grained molecular dynamics (CGMD) simulation and study the sequence-structure correlations of a model AB-type copolymer in a solution and assess the impact of sequence on the packing density in its bulk phase. The CGMD-based evolutionary algorithm (EA) screens the sequence space of a single chain copolymer efficiently and identifies a wide range of single-molecule structures including extremal radii of gyration. The data are utilized to estimate the Pareto front of the structure-space of a binary copolymer as a function of its composition. The monomer packings in single-molecule solution phase and multimolecular bulk phase are found to be identical. Finally, this work highlights the opportunities of sequence-specific control of macromolecular structure for designing target materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study

In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N 1888 ][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the shortand long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ~ 0.44 Å –1 ), charge (k ~ 0.75 Å –1 ), and neighboring or adjacent (k ~ 1.46 Å –1 ) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N + ···N – and N + ···O – , compete for optimal packing around the polar head of the [N 1888 ] + cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S ZZ , and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N 1888 ][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

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

Quantification of Metabolic Products from Microbial Hosts in Complex Media Using Optically Diffracting Hydrogels

In this work, we herein describe a highly versatile platform approach for the in situ and real-time screening of microbial biocatalysts for enhanced production of bioproducts using photonic crystal hydrogels. This approach was demonstrated by preparing optically diffracting films based on polymerized N-isopropylacrylamide that contracted in the presence of alcohols and organic acids. The hydrogel films were prepared in a microwell plate format, which allows for high-throughput screening, and characterized optically using a microwell plate reader. While demonstrating the ability to detect a broad range of relevant alcohols and organic acids, we showed that the response of the films correlated strongly with the octanol-water partition coefficient (log P) of the analyte. Differences in the secretion of ethanol and succinic acid from strains of Zymomonas mobilis and Actinobacillus succinogenes, respectively, were further detected via optical characterization of the films. These differences, which in some cases were as low as ~3 g/L, were confirmed by high-performance liquid chromatography, thereby demonstrating the sensitivity of this approach. Our findings highlight the potential utility of this multiplexed approach for the detection of small organic analytes in complex biological media, which overcomes a major challenge in conventional optical sensing methods.

09 BIOMASS FUELS↗
DOE OSTI2026

Mechanistic Understanding of Interphase-driven Aging in Silicon Anodes

Conventional solid electrolyte interphases (SEIs) strongly adhere to micro-silicon (µ-Si) and crack under volume changes, causing poor cycling performance. Nano-silicon improves cycling performance but remains costly with limited calendar life. Here potentiostatic ageing tests demonstrate that both calendar and cycle ageing are governed by SEI cracking and dissolution with different relative contributions. When the system is not dominated by SEI dissolution, the relative calendar life of Si anodes could correlates positively with their cycle life. LiF-rich SEI that enables long cycle life in µ-Si is therefore expected to enhance calendar life as well. Using this framework, we screened electrolytes, SEIs and electrodes and validated them with full-cell storage. LiF-rich SEI minimizes cracking and dissolution, enabling μ-Si to achieve excellent calendar life, whereas nano-silicon suffers from SEI dissolution and needs reduced electrolyte–electrode contact for better calendar life. This work clarifies calendar-ageing behaviour and accelerates electrolytes and SEI development for long-life Si anodes.

Johnson, Christopher S.↗
DOE OSTI2022

First-principles study of the defect-activity and optical properties of FAPbCl 3

With promising solar cell applications, organic–inorganic lead halide perovskites belong to a novel and rapidly developing class of semiconducting materials. Unlike its well-investigated iodide counterparts, formamidinium lead chloride (FAPbCl 3 ) is a much less studied perovskite that shows superior stability and surprisingly high selectivity and sensitivity towards certain gas analytes. The origin of the sensing ability of this perovskite material can be traced to its high defect tolerance and the existence of some defects which act as the “lock” to a certain gas analyte's “key”. In this work, we deepen the understanding of this proven perovskite sensor through first-principles computational study of its defect formation energies, charge transition energies, and optical properties. These studies are done with the widely used GGA exchange–correlation functional PBE and the newer meta-GGA functional SCAN, both incorporating the Grimme's D3 dispersion correction. Additionally, we also consider experimental conditions and the effect of temperature on electron screening in the simulations, which demonstrates that screening is particularly important when considering high oxidation states of the defects. We also note the importance of antisites in the Fermi Pinning as well as the importance of FA disorder, which are previously unreported insights.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2

The association of the receptor binding domain (RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 (hACE2) represents the first required step for cellular entry. SARS-CoV-2 has continued to evolve with the emergence of several novel variants, and amino acid changes in the RBD have been implicated with increased fitness and potential for immune evasion. Reliably predicting the effect of amino acid changes on the ability of the RBD to interact more strongly with the hACE2 can help assess the implications for public health and the potential for spillover and adaptation into other animals. Here, we introduce a two-step framework that first relies on 48 independent 4-ns molecular dynamics (MD) trajectories of RBD-hACE2 variants to collect binding energy terms decomposed into Coulombic, covalent, van der Waals, lipophilic, generalized Born solvation, hydrogen bonding, π-π packing, and self-contact correction terms. The second step implements a neural network to classify and quantitatively predict binding affinity changes using the decomposed energy terms as descriptors. The computational base achieves a validation accuracy of 82.8% for classifying single–amino acid substitution variants of the RBD as worsening or improving binding affinity for hACE2 and a correlation coefficient of 0.73 between predicted and experimentally calculated changes in binding affinities. Both metrics are calculated using a fivefold cross-validation test. Our method thus sets up a framework for screening binding affinity changes caused by unknown single– and multiple–amino acid changes offering a valuable tool to predict host adaptation of SARS-CoV-2 variants toward tighter hACE2 binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Impact of plasma response on plasma displacements in DIII-D during application of external 3D perturbations

The effects of applied non-axisymmetric resonant magnetic perturbations (RMPs) are predicted without and with self-consistent plasma response by modeling of the magnetic field structure and two-fluid MHD simulations, respectively. A synthetic diagnostic is used to simulate soft X-ray (SXR) emission within the steep gradient region of the pedestal, 0.98 > ψ > 0.94. The entire pedestal and edge region is characterized by large changes in plasma rotation and current density. Those parameters are expected to strongly affect the plasma response to RMPs. The M3D-C1 code takes into account this response self-consistently. The plasma response is investigated in detail and used in the forward modeling of the simulated local SXR emission, within the framework of the synthetic diagnostic. The resulting synthetic emission is compared to measured SXR data. The latter clearly shows helical m = 11 ± 1 displacements around the 11/3 rational surface of sizes up to 5 cm, which change with the poloidal angle. The synthetic emission with plasma response is used to explain the nature of the measured displacements. Different approaches are tested. One approach is based on the magnetic field structure to simulate local emission, which shows additional structures at the separatrix, that are caused by the lobes. Especially without plasma response, almost only separatrix structures are generated while no significant displacements are found further inside. Another approach to model local emission uses the fluid quantities electron density and temperature, as calculated by M3D-C1. Compared to the previous approach, based on the magnetic field structure, the emission simulated by the fluid approach with plasma response shows better agreement with the measured SXR data. To be specific, it has comparable displacements in the steep gradient region and no lobe structures at all. The helical displacements around the 11/3 surface are identified to be directly related to the kink response, caused by non-resonant amplification of various poloidal RMP modes due to plasma response. Regarding the latter, the role of different plasma parameters is investigated, but it appears that the electron rotation plays a key role in the formation of screening and resonant amplification, while the kinking appears to be sensitive to the edge current density. As a result, it is also hypothesised that the strength of the kink response is also correlated to edge-localized-mode (ELM) stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1976

A physical comparison of a fluoroscopic CAT system and the EMI head scanner

A quantitative comparison of the capabilities to produce computerized tomograms was made between the EMI head scanner and reconstructions from images provided by a large screen low light level-TV camera fluoroscopic system. A phantom made from lucite containing rods of various materials and sizes was used. The computer printout of each was analyzed and a correlation of 0.8 was noted between the results of both systems. The differential attenuation detectability of the fluoroscopic system was found to be comparable to or better than the EMI unit. As expected from a consideration of the quantum statistics for each system, the noise in the obtained reconstructions was also comparable. It is concluded that such a fluoroscopic system performs favorably when compared to the presently available commercial systems.

Baily, N. A.↗