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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistate method that incorporates state interaction in order to accurately model the potential energy surface at all nuclear coordinates. The recently developed linearized pair-density functional theory (L-PDFT) is a multistate extension of multiconfiguration PDFT, and it has been shown to be a cost-effective post-MCSCF method (as compared to more traditional and expensive multireference many-body perturbation methods or multireference configuration interaction methods) that can accurately model potential energy surfaces in regions of strong nuclear–electronic coupling in addition to accurately predicting Franck–Condon vertical excitations. Here, in this paper, we report the derivation of analytic gradients for L-PDFT and their implementation in the PySCF-forge software, and we illustrate the utility of these gradients for predicting ground- and excited-state equilibrium geometries and adiabatic excitation energies for formaldehyde, s-trans-butadiene, phenol, and cytosine.

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

A Double-Edged Sword: The Role of Prior Knowledge in Memory Aging

People accumulate knowledge throughout their lifespan and the accumulated knowledge influences how we encode and retrieve information in memory processing. This study aims to investigate the role of knowledge in associative memory across the adult lifespan, and specifically examines the effects of two material properties that interact with prior knowledge: congruency – whether the material is congruent with people’s prior knowledge, and ambiguity – whether the material is ambiguous to interpret based on prior knowledge. 273 participants (aged 22–70 years old) completed an incidental memory task online. Participants were shown pictures depicting an object in a scene and judged if the object was likely or unlikely to be in the particular scene. Later, in the recognition test, participants were asked to identify if the exact picture was presented earlier. The pictures were manipulated to have varying levels of congruency, meaning that some depicted likely object–scene pairs and some unlikely. We also measured how different the likely/unlikely judgment for each object–scene pair was across all participants to determine the ambiguity level of the object–scene pair: some were more likely to receive diverse responses across people, whereas others are unambiguously consistent (or inconsistent) with common knowledge shared by most people. We used mixed-effects logistic regressions to predict memory outcome for each trial as a function of age, age 2 , congruency/ambiguity, and their interactions. The object–scene pairs perceived as congruent had higher hit rates than incongruent ones, as well as higher false alarm rates, especially in middle-aged and older people. Higher ambiguity was also related to both greater true and false memory, independent of age. Finally, the effect of ambiguity only emerged when the object–scene pair was perceived incongruent. The results suggest that people rely on prior knowledge to process new information and that this reliance improves hit responses, but also induces false memories particularly for middle-aged and older people, suggesting a double-edged role of knowledge in associative memory and its disproportionate influence on memory aging. Over-reliance on knowledge in older adults, which has been suspected in other cognitive processes, may be one of the mechanisms underlying associative memory decrease in aging.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Accessing the strong interaction between Λ baryons and charged kaons with the femtoscopy technique at the LHC

The interaction between baryons and kaons/antikaons is a crucial ingredient for the strangeness $S$ = 0 and $S$ = -2 sector of the meson–baryon interaction at low energies. In particular, the $Λ\overline{K}$ might help in understanding the origin of states such as the $Ξ$(1620), whose nature and properties are still under debate. Experimental data on $Λ–K$ and $Λ–\overline{K}$ systems are scarce, leading to large uncertainties and tension between the available theoretical predictions constrained by such data. In this Letter we present the measurements of $Λ–K$ + ⊕ $\overline{Λ}–K$ - and $Λ–K$ - ⊕ $\overline{Λ}–K$ + correlations obtained in the high multiplicity triggered data sample in pp collisions at $\sqrt{s}$ = 13 TeV recorded by ALICE at the LHC. The correlation function for both pairs is modeled using the Lednický–Lyuboshits analytical formula and the corresponding scattering parameters are extracted. The $Λ–K$ - ⊕ $\overline{Λ}–K$ + correlations show the presence of several structures at relative momenta k above 200 MeV/c, compatible with the $Ω$ baryon, the $Ξ$(1690), and $Ξ$(1820) resonances decaying into $Λ–K$ - pairs. The low $k^*$ region in the $Λ–K$ - ⊕ $\overline{Λ}–K$ + also exhibits the presence of the $Ξ$(1620) state, expected to strongly couple to the measured pair. The presented data allow to access the $ΛK$ + and $ΛK$ - strong interaction with an unprecedented precision and deliver the first experimental observation of the $Ξ$(1620) decaying into $ΛK$ - .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Pairing instability on a Luttinger surface: A non-Fermi liquid to superconductor transition and its Sachdev-Ye-Kitaev dual

Superconductivity results from an instability of the Fermi surface—contour of poles of the single-particle propagator—to an infinitesimally small attraction between electrons. Here, we instead discuss the analogous problem on a model Luttinger surface, or contour of zeros of the Green function. At zero temperature ($β → \infty$) and a critical interaction strength ($u_{c∞}$) characterized by the residue of self-energy pole, we find that the pair susceptibility diverges leading to a superconducting instability. We evaluate the pair fluctuation partition function and find that the spectral density in the normal state has an interaction-driven, power-law $\frac{1}{\sqrt{ω}}$ type, van-Hove singularity (vHS), indicating non-Fermi liquid (NFL) physics. Crucially, in the strong coupling limit ($βu \gg 1$), the leading-order fluctuation free-energy terms in the normal state of this NFL-SC transition resembles the equivalent [$\textit{O}(1)$] terms of the Sachdev-Ye-Kitaev (SYK) model. This free-energy contribution takes a simple form $–βF = βu_{c∞} – γ \text{ln}(βu_{c∞}$), where $\gamma$ is a constant equal to $\frac{1}{2}$. Weak impurity scattering ($τ \gg β^{–1}$) leaves the low-energy spectral density unaffected but leads to an interaction-driven enhancement of superconductivity. Our results in this work shed light on the role played by order-parameter fluctuations in providing the key missing link between Mott physics and strongly coupled toy models exhibiting gravity duals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Search for long-lived particles decaying to a pair of muons in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

An inclusive search for long-lived exotic particles decaying to a pair of muons is presented. The search uses data collected by the CMS experiment at the CERN LHC in proton-proton collisions at $ \sqrt{s} $ = 13 TeV in 2016 and 2018 and corresponding to an integrated luminosity of 97.6 fb$^{−1}$. The experimental signature is a pair of oppositely charged muons originating from a common secondary vertex spatially separated from the pp interaction point by distances ranging from several hundred μm to several meters. The results are interpreted in the frameworks of the hidden Abelian Higgs model, in which the Higgs boson decays to a pair of long-lived dark photons Z$_{D}$, and of a simplified model, in which long-lived particles are produced in decays of an exotic heavy neutral scalar boson. For the hidden Abelian Higgs model with m(Z$_{D}$) greater than 20 GeV and less than half the mass of the Higgs boson, they provide the best limits to date on the branching fraction of the Higgs boson to dark photons for cτ(Z$_{D}$) (varying with m(Z$_{D}$)) between 0.03 and ≈0.5 mm, and above ≈0.5 m. Our results also yield the best constraints on long-lived particles with masses larger than 10 GeV produced in decays of an exotic scalar boson heavier than the Higgs boson and decaying to a pair of muons.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Probing exciton/exciton interactions with entangled photons: Theory

Quantum entangled photons provide a sensitive probe of many-body interactions and offer a unique experimental portal for quantifying many-body correlations in a material system. In this paper, we present a theoretical demonstration of how photon–photon entanglement can be generated via interactions between coupled qubits. Here, we develop a model for the scattering of an entangled pair of photons from a molecular dimer. We develop a diagrammatic theory for the scattering matrix and show that one can correlate the von Neumann entropy of the outgoing bi-photon wave function with exciton exchange and repulsion interactions. Finally, we conclude by discussing possible experimental scenarios for realizing these ideas.

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

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Emerging Design Principles for Enhanced Solar Energy Utilization with Singlet Fission

Singlet fission (SF), the generation of two triplet excitons per the absorption of one photon, is a promising strategy for increasing the efficiency of solar cells beyond the theoretical Shockley-Queisser limit of 34%. Upon photon absorption by a SF molecule, the initially created singlet excited state (S1) interacts with a neighboring chromophore and is first transformed into a triplet pair (TT), which can be subsequently separated into independent triplet excitons (2T1). These independent triplet excitons can be harvested through triplet charge extraction or triplet energy transfer to an acceptor. Research on SF systems has revealed rates and efficiencies of triplet formation and triplet pair decorrelation that are strongly dependent on interchromophore coupling, which is dictated by molecular structure and the resulting geometrical arrangement of chromophores adopted in covalent (e.g., dimers) and noncovalent (e.g., films and crystals) systems. Incorporation of SF materials into realistic device architectures introduces a host of new challenges to consider regarding the efficient extraction of triplets generated through SF. In this Feature Article, we review our work that has led to some degree of understanding and control of inter- and intramolecular SF rates placed in the context of solar energy harvesting architectures, including dye-sensitized solar cells, conjugated polymer films, and ligand-exchanged quantum dots. We emphasize the importance of understanding and manipulating interactions between SF molecules with each other and with the charge or energy collectors across an interface in order to strike a kinetic balance that leads to efficient utilization of triplet excitons.

14 SOLAR ENERGY↗
DOE OSTI2016

MC generator HARDPING: Nuclear effects in hard interactions of leptons and hadrons with nuclei

Hadron and lepton production in hard interaction of high-energy particles with nuclei are considered in context of developing of Monte Carlo generator HARDPING (Hard Probe Interaction Generator). Such effects as energy losses and multiple re-scattering initial and produced hadrons and their constituents are taken into account. These effects are implemented in current version of generator HARDPING. Data of experiments HERMES on hadron production in lepton-nuclei collisions and E866 on muon pair production in proton-nuclei collisions were described with current version of generator HARDPING. Predictions from recent version HARPING 3.0 for lepton pairs production at proton beam energy I20 GeV are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

The energetics of phosphoric acid interactions reveals a new acid loss mechanism

Acid retention of phosphoric acid (PA)-doped proton exchange membranes (PEMs) is one of the critical factors that determine the durability of high temperature PEM fuel cells. However, the mechanism of PA loss in the PEMs in the presence of water is obscure in the context of the energetics of the PA cluster. Here, we study the energetics of PA-benzimidazole acid-base and biphosphate-ammonium ion pairs using density functional theory calculations and 31P NMR experiments to propose a novel PA loss mechanism. The results suggest that the removal of the PA from the membrane does not occur due to the strong interaction of PA-water, but due to the incapability of the base polymers to hold the water and PA beyond a certain level. Significantly higher interaction in the biphosphate-ammonium ion pair shifts the equilibrium PA composition in the PA cluster to higher values, which minimizes the PA loss in the presence of water. Introducing the high interaction with PA molecules provides a path for better PEM design that may allow using high temperature PEM fuel cells with excellent acid retention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Breaking π–π Interactions in Carboxylic Acid Monolayers on Rutile TiO 2 (110) Leads to Unexpected Long-Range Ordering

Carboxylic acids are ubiquitous building blocks in supramolecular and surface chemistry because of their strong but reversible binding to metal cations. In these applications, the relative ordering and orientation of the acids can affect performance. We present a rational approach to tuning intermolecular interactions with the goal of maintaining a favorable molecular conformation while also enabling long-range ordering. In particular, we show that scanning tunneling microscopy (STM) images of m- or p-fluorobenzoate monolayers on rutile (110) produced in aqueous solutions display very large (2 × 1) grains without the intermolecular pairing observed in similarly prepared benzoate monolayers. The lack of pairing is attributed to the electronegative fluorine substituent, which reduces π–π or quadrupolar interactions between the phenyl groups on the adjacent molecules and stabilizes a favorable configuration between the aromatic head group and the carboxylate-binding moiety. In spite of the reduced interactions between the head groups, the large grain sizes are indicative of intermolecular interaction energies that significantly exceed thermal energy. These strong interactions are surprising given the 6.6 Å separation between the adjacent molecules. Quantitative measurements of the intermolecular interaction energies from molecularly resolved STM images are a factor of ∼7 larger than those predicted by dispersion-corrected density functional theory. A number of possible origins for this discrepancy are discussed. This finding suggests a new path to the production of highly ordered monolayers and superstructures of large molecules.

DeBenedetti, William J. I.↗
DOE OSTI2021

Random sub-diffusion and capture of genes by the nuclear pore reduces dynamics and coordinates inter-chromosomal movement

Hundreds of genes interact with the yeast nuclear pore complex (NPC), localizing at the nuclear periphery and clustering with co-regulated genes. Dynamic tracking of peripheral genes shows that they cycle on and off the NPC and that interaction with the NPC slows their sub-diffusive movement. Furthermore, NPC-dependent inter-chromosomal clustering leads to coordinated movement of pairs of loci separated by hundreds of nanometers. We developed fractional Brownian motion simulations for chromosomal loci in the nucleoplasm and interacting with NPCs. These simulations predict the rate and nature of random sub-diffusion during repositioning from nucleoplasm to periphery and match measurements from two different experimental models, arguing that recruitment to the nuclear periphery is due to random sub-diffusion and transient capture by NPCs. Finally, the simulations do not lead to inter-chromosomal clustering or coordinated movement, suggesting that interaction with the NPC is necessary, but not sufficient, to cause clustering.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

Software fault tolerance in computer operating systems

This chapter provides data and analysis of the dependability and fault tolerance for three operating systems: the Tandem/GUARDIAN fault-tolerant system, the VAX/VMS distributed system, and the IBM/MVS system. Based on measurements from these systems, basic software error characteristics are investigated. Fault tolerance in operating systems resulting from the use of process pairs and recovery routines is evaluated. Two levels of models are developed to analyze error and recovery processes inside an operating system and interactions among multiple instances of an operating system running in a distributed environment. The measurements show that the use of process pairs in Tandem systems, which was originally intended for tolerating hardware faults, allows the system to tolerate about 70% of defects in system software that result in processor failures. The loose coupling between processors which results in the backup execution (the processor state and the sequence of events occurring) being different from the original execution is a major reason for the measured software fault tolerance. The IBM/MVS system fault tolerance almost doubles when recovery routines are provided, in comparison to the case in which no recovery routines are available. However, even when recovery routines are provided, there is almost a 50% chance of system failure when critical system jobs are involved.

Iyer, Ravishankar K.↗
DOE OSTI2016

Structural basis for human PECAM-1-mediated trans-homophilic cell adhesion

Cell adhesion involved in signal transduction, tissue integrity and pathogen infection is mainly mediated by cell adhesion molecules (CAM). One CAM member, platelet–endothelial-cell adhesion molecule-1 (PECAM-1), plays an important role in tight junction among endothelia cells, leukocyte trafficking, and immune response through its homophilic and heterophilic binding patterns. Both kinds of interactions, which lead to endogenous and exogenous signal transmission, are derived from extracellular immunoglobulin-like (IgL) domains and cytoplasmic immunoreceptor tyrosine-based inhibitory motifs (ITIMs) of PECAM-1. To date, the mechanism of trans-homophilic interaction of PECAM-1 remains unclear. Here, we present the crystal structure of PECAM-1 IgL1-2 trans-homo dimer. Both IgL 1 and 2 adopt the classical Ig domain conformation comprised of two layers of β-sheets possessing antiparallel β-strands with each being anchored by a pair of cysteines forming a disulfide bond. The dimer interface includes hydrophobic and hydrophilic interactions. The Small-Angle X-ray Scattering (SAXS) envelope of PECAM-1 IgL1-6 supported such a dimer formation in solution. As a result, cell adhesion assays on wildtype and mutant PECAM-1 further characterized the structural determinants in cell junction and communication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Human Performance Modeling for Dynamic Human Reliability Analysis

Part of the U.S. Department of Energy’s (DOE’s) Light Water Reac- tor Sustainability (LWRS) Program, the Risk-Informed Safety Margin Charac- terization (RISMC) Pathway develops approaches to estimating and managing safety margins. RISMC simulations pair deterministic plant physics models with probabilistic risk models. As human interactions are an essential element of plant risk, it is necessary to integrate human actions into the RISMC risk framework. In this paper, we review simulation based and non simulation based human reliability analysis (HRA) methods. This paper summarizes the founda- tional information needed to develop a feasible approach to modeling human in- teractions in RISMC simulations.

human reliability analysis↗
DOE OSTI2016

First proof of topological signature in the high pressure xenon gas TPC with electroluminescence amplification for the NEXT experiment

The NEXT experiment aims to observe the neutrinoless double beta decay of xenon in a high-pressure 136 Xe gas TPC using electroluminescence (EL) to amplify the signal from ionization. One of the main advantages of this technology is the possibility to reconstruct the topology of events with energies close to Q ββ . This paper presents the first demonstration that the topology provides extra handles to reject background events using data obtained with the NEXT-DEMO prototype. Single electrons resulting from the interactions of 22 Na 1275 keV gammas and electron-positron pairs produced by conversions of gammas from the 228 Th decay chain were used to represent the background and the signal in a double beta decay. Furthermore, these data were used to develop algorithms for the reconstruction of tracks and the identification of the energy deposited at the end-points, providing an extra background rejection factor of 24.3 ± 1.4 (stat.)%, while maintaining an efficiency of 66.7 ± 1% for signal events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Published Tunneling Results of Binnig et al Interpreted as Related to Surface Superconductivity in SrTiO{sub 3}

In 1980, Binnig et al. reported tunneling measurements on Nb-doped SrTiO{sub 3}, and interpreted their results as indicating two-band superconductivity in the bulk of SrTiO{sub 3}. However, (1) effective masses determined from tunneling results in the normal state by Sroubek in 1969 and 1970 are much smaller than those determined by most other methods. The much smaller masses were attributed to properties of a surface layer by the present author in 1971. (2) The only other reports of two-band superconductivity in bulk SrTiO{sub 3} can be used to infer much smaller values for the band separations than found by Binnig et al. In this paper, we give an alternative explanation of the results of Binnig et al. in terms of superconductivity in a surface layer. We obtain fair fits to the band gaps versus Fermi energy for the two bands in the three samples where two surface subbands are occupied and to the temperature dependence of the gaps in one crystal, using a model with three adjustable interaction parameters, an adjustable energy for the phonons which dominate the pairing, and an adjustable ratio of the mean-field T{sub c} to the actual T{sub c}. We show results for a combined fit to the low-temperature band gaps and to the T-dependence in one crystal. The phonon energy which gives the best fit is 21 meV. This is probably an appropriate average over the three longitudinal polar modes and acoustic modes in the material. A large value of about two is found for the ratio T{sub cmf}/T{sub c}, and we conjecture that this arises because a band with a small Fermi energy, not seen in the tunneling results, plays a part in increasing T{sub cmf}/T{sub c}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Analysis of the EMCCD point-source response using x-rays

Electron Multiplying Charge Coupled Devices, EMCCD are used as x-ray detectors. The NSLS-II Soft Inelastic x-ray Scattering (SIX) beam line has two EMCCDs for x-ray detection in the spectrometer arm. The spectrometer with high resolving power disperses x-rays vertically. The x-ray vertical position on the sensor plane is related to its energy. This allows for very accurate x-ray energy measurements through x-ray coordinates. X-rays interact with silicon and create a number of electron-hole pairs proportional to the x-ray energy. Electrons drift and diffuse toward pixel gates and are collected there. The diffused electrons form a charge cloud distributed over several neighboring pixels. This charge sharing enables coordinate measurements with accuracy better than the pixel pitch. The charge distribution shape has to be taken into account to achieve ultimate accuracy in coordinate measurements. In this paper, we present a method of the charge distribution shape analysis and demonstrate its applications. The drift and diffusion of electrons ftom the point of generation to pixel gates results in the bell-shaped electron cloud usually approximated by Gaussian shape. The number of electrons collected under a pixel is proportional to the shape function integral. These electron packets get transferred to the sense node of the output amplifier. The transfer process could introduce distortions to the original charge distribution. For example, during transfers, electrons in the packet could be exposed to traps if they are present in the sensor. The trapping and later the release processes distort the apparent shape of the charge distribution. Therefore, deviations of the charge distribution shape ftom the originally symmetrical form can indicate the presence of trap centers in the sensor and can be used for sensor diagnostics.

47 OTHER INSTRUMENTATION↗