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DOE OSTI2019

Apparent Activation Energies in Complex Reaction Mechanisms: A Simple Relationship via Degrees of Rate Control

The apparent activation energy of chemical reactions previously played a central role in the field of chemical kinetics and has served as an important tool for analyzing and understanding reaction rates, mechanistic details of complex reaction mechanisms, elementary-step energetics, catalytic activity and reaction selectivity. In this work, we derive a general expression which shows that the apparent activation energy equals a weighted average of the standard-state enthalpies (relative to reactants) of all the species (intermediates, transition states and products) in the reaction mechanism, each weighted by its generalized degree of rate control (DRC). Since the DRC is zero for most of these species, even in very complex mechanisms, the weighted average includes only a few terms. This simplicity provides deep insight into the connection between the reaction energy diagram and the apparent activation energy. We prove both this and the quantitative validity of this equation by analysis of numerous reaction mechanisms. We also show the failures or weaknesses of previous equations for the apparent activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Assessment of Extinction‐, Satellite‐, and Model‐Based Vertical Cloud Condensation Nuclei (CCN) Retrieval Methods Using Airborne CCN Measurements Over the Southern Great Plains

Abstract Accurate estimates of the vertical profile of cloud condensation nuclei (CCN) concentration are crucial to better quantify aerosol‐cloud interactions. We assessed the correlation between the vertical CCN concentrations obtained from extinction‐, satellite‐, and model‐based retrieval methods and airborne CCN concentrations collected at 0.24% supersaturation within the 3, 9, 27, and 81 km regions centered over the U.S. Department of Energy's Atmospheric Radiation Measurement User Facility Southern Great Plains (SGP) site during the spring and summer of 2016. The extinction profiles at a wavelength 355 nm were provided by the ground‐based Raman lidar. Our analysis showed moderate correlation between dry‐corrected extinction and airborne CCN data. We found the retrieved number concentration of CCN (RNCCN) method showed regression best‐fit slopes close to unity and consistent prediction errors for the majority of the data. The Lenhardt et al. (2023, https://doi.org/10.5194/amt‐16‐2037‐2023 ) method showed similar conclusions but only during spring, whereas the Mamouri and Ansmann (2016, https://doi.org/10.5194/acp‐16‐5905‐2016 ) method showed poor correlation. The Shinozuka et al. (2015, https://doi.org/10.5194/acp‐15‐7585‐2015 ) satellite‐based method exhibited reasonable agreement during summer but poor correlation during periods where both high (∼1,400 #/cm 3 ) and low (∼50 #/cm 3 ) airborne CCN concentrations were observed. The Copernicus Atmosphere Monitoring Service reanalysis modeled 3‐D CCN data set showed a moderate to weak positive correlation but performed poorly at high airborne CCN concentrations. Our analysis suggests the extinction‐based RNCCN method performed better than other methods across most observation periods under the diverse meteorological conditions observed at the SGP site.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Little influence of Arctic amplification on mid-latitude climate

Observations and model simulations show enhanced warming in the Arctic under increasing greenhouse gases, a phenomenon known as the Arctic amplification (AA), that is likely caused by sea-ice loss. AA reduces meridional temperature gradients linked to circulation, thus mid-latitude weather and climate changes have been attributed to AA, often on the basis of regression analysis and atmospheric simulations. However, other modelling studies show only a weak link. This inconsistency may result from deficiencies in separating the effects of AA from those of natural variability or background warming. In this work, using coupled model simulations with and without AA, we show that cold-season precipitation, snowfall and circulation changes over northern mid-latitudes come mostly from background warming. AA and sea-ice loss increase precipitation and snowfall above ~60° N and reduce meridional temperature gradients above ~45° N in the lower–mid troposphere. However, minimal impact on the mean climate is seen below ~60° N, with weak reduction in zonal wind over 50°–70° N and 150–700 hPa, mainly over the North Atlantic and northern central Asia. These results suggest that the climatic impacts of AA are probably small outside the high latitudes, thus caution is needed in attributing mid-latitude changes to AA and sea-ice loss on the basis of statistical analyses that cannot distinguish the impact of AA from other correlated changes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Transition from semiconducting to metallic-like conducting and weak antilocalization effect in single crystals of LuPtSb

High quality half-Heusler single crystals of LuPtSb have been synthesized by a Pb flux method. The temperature dependent resistivity and Hall effects indicate that the LuPtSb crystal is a p-type gapless semiconductor showing a transition from semiconducting to metallic conducting at 150 K. Moreover, a weakly temperature-dependent positive magnetoresistance (MR) as large as 109% and high carrier mobility up to 2950 cm{sup 2}/V s are experimentally observed at temperatures below 150 K. The low-field MR data show evidence for weak antilocalization (WAL) effect at temperatures even up to 150 K. Analysis of the temperature and angle dependent magnetoconductance manifests that the WAL effect originates from the bulk contribution owing to the strong spin-orbital coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Note: Expanding the bandwidth of the ultra-low current amplifier using an artificial negative capacitor

The bandwidth and low noise characteristics are often contradictory in ultra-low current amplifier, because an inevitable parasitic capacitance is paralleled with the high value feedback resistor. In order to expand the amplifier’s bandwidth, a novel approach was proposed by introducing an artificial negative capacitor to cancel the parasitic capacitance. The theory of the negative capacitance and the performance of the improved amplifier circuit with the negative capacitor are presented in this manuscript. The test was conducted by modifying an ultra-low current amplifier with a trans-impedance gain of 50 GΩ. The results show that the maximum bandwidth was expanded from 18.7 Hz to 3.3 kHz with more than 150 times of increase when the parasitic capacitance (∼0.17 pF) was cancelled. Meanwhile, the rise time decreased from 18.7 ms to 0.26 ms with no overshot. Any desired bandwidth or rise time within these ranges can be obtained by adjusting the ratio of cancellation of the parasitic and negative capacitance. This approach is especially suitable for the demand of rapid response to weak current, such as transient ion-beam detector, mass spectrometry analysis, and fast scanning microscope.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

Solving large scale structure in ten easy steps with COLA

We present the COmoving Lagrangian Acceleration (COLA) method: an N-body method for solving for Large Scale Structure (LSS) in a frame that is comoving with observers following trajectories calculated in Lagrangian Perturbation Theory (LPT). Unlike standard N-body methods, the COLA method can straightforwardly trade accuracy at small-scales in order to gain computational speed without sacrificing accuracy at large scales. This is especially useful for cheaply generating large ensembles of accurate mock halo catalogs required to study galaxy clustering and weak lensing, as those catalogs are essential for performing detailed error analysis for ongoing and future surveys of LSS. As an illustration, we ran a COLA-based N-body code on a box of size 100 Mpc/h with particles of mass ≈ 5 × 10{sup 9}M{sub s}un/h. Running the code with only 10 timesteps was sufficient to obtain an accurate description of halo statistics down to halo masses of at least 10{sup 11}M{sub s}un/h. This is only at a modest speed penalty when compared to mocks obtained with LPT. A standard detailed N-body run is orders of magnitude slower than our COLA-based code. The speed-up we obtain with COLA is due to the fact that we calculate the large-scale dynamics exactly using LPT, while letting the N-body code solve for the small scales, without requiring it to capture exactly the internal dynamics of halos. Achieving a similar level of accuracy in halo statistics without the COLA method requires at least 3 times more timesteps than when COLA is employed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Dark matter haloes of massive elliptical galaxies at z ∼ 0.2 are well described by the Navarro–Frenk–White profile

ABSTRACT We investigate the internal structure of elliptical galaxies at z ∼ 0.2 from a joint lensing–dynamics analysis. We model Hubble Space Telescope images of a sample of 23 galaxy–galaxy lenses selected from the Sloan Lens ACS (SLACS) survey. Whereas the original SLACS analysis estimated the logarithmic slopes by combining the kinematics with the imaging data, we estimate the logarithmic slopes only from the imaging data. We find that the distribution of the lensing-only logarithmic slopes has a median 2.08c ± 0.03 and intrinsic scatter 0.13 ± 0.02, consistent with the original SLACS analysis. We combine the lensing constraints with the stellar kinematics and weak lensing measurements, and constrain the amount of adiabatic contraction in the dark matter (DM) haloes. We find that the DM haloes are well described by a standard Navarro–Frenk–White halo with no contraction on average for both of a constant stellar mass-to-light ratio (M/L) model and a stellar M/L gradient model. For the M/L gradient model, we find that most galaxies are consistent with no M/L gradient. Comparison of our inferred stellar masses with those obtained from the stellar population synthesis method supports a heavy initial mass function (IMF) such as the Salpeter IMF. We discuss our results in the context of previous observations and simulations, and argue that our result is consistent with a scenario in which active galactic nucleus feedback counteracts the baryonic-cooling-driven contraction in the DM haloes.

Shajib, Anowar J.↗

DOE OSTI2016

Closed-orbit theory for photodetachment in a time-dependent electric field

The standard closed-orbit theory is extended for the photodetachment of negative ions in a time-dependent electric field. The time-dependent photodetachment rate is specifically studied in the presence of a single-cycle terahertz pulse, based on exact quantum simulations and semiclassical analysis. We find that the photodetachment rate is unaffected by a weak terahertz field, but oscillates complicatedly when the terahertz pulse gets strong enough. Three types of closed classical orbits are identified for the photoelectron motion in a strong single-cycle terahertz pulse, and their connections with the oscillatory photodetachment rate are established quantitatively by generalizing the standard closed-orbit theory to a time-dependent form. Here, by comparing the negative hydrogen and fluorine ions, both the in-phase and antiphase oscillations can be observed, depending on a simple geometry of the contributed closed classical orbits. On account of its generality, the presented theory provides an intuitive understanding from a time-dependent viewpoint for the photodetachment dynamics driven by an external electric field oscillating at low frequency.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

The As antisite in GaAs (AsGa) has been the subject of numerous experimental and theoretical studies. Recent density-functional-theory (DFT) studies report results in good agreement with experimental data for the +2, +1, and 0 charge states of the stable EL2 structure, the 0 charge state of the metastable EL2* structure, and the activation energy to transform from EL2* to EL2 in the 0 charge state. However, these studies did not report results for EL2* in the -1 charge state. In this paper, we report new DFT results for the +2, +1, 0, and -1 charge states of AsGa, obtained using a semilocal exchange-correlation functional and interpreted using a bounds-analysis approach. In good agreement with experimental data, we find a -1/0 EL2* level 0.06 eV below the conduction-band edge and an activation energy of 0.05 eV to transform from EL2* to EL2 in the -1 charge state. While the Ga antisite in GaAs (GaAs) has not been studied as extensively as AsGa, experimental studies report three charge states (-2, -1, 0) and two levels (-2/-1, -1/0) close to the valence-band edge. Recent DFT studies report the same charge states, but the levels are found to be well-separated from the valence-band edge. To resolve this disagreement, we performed new DFT calculations for GaAs and interpreted them using a bounds analysis. The analysis identified the -1 and 0 charge states as hole states weakly bound to a highly-localized -2 charge state. Moreover, the -2/-1, -1/0 levels were found to be near the valence-band edge, in good agreement with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Short- and long-range magnetic order in LaMnAsO

The magnetic properties of the layered oxypnictide LaMnAsO have been revisited using neutron scattering and magnetization measurements. The present measurements identify the Néel temperature T N = 360(1) K. Below T N the critical exponent describing the magnetic order parameter is β=0.33–0.35 , consistent with a three-dimensional Heisenberg model. Above this temperature, diffuse magnetic scattering indicative of short-range magnetic order is observed, and this scattering persists up to T SRO = 650(10) K. Morevoer, the magnetic susceptibility shows a weak anomaly at T SRO and no anomaly at T N . Analysis of the diffuse scattering data using a reverse Monte Carlo algorithm indicates that above T N nearly two-dimensional, short-range magnetic order is present with a correlation length of 9.3(3) Å within the Mn layers at 400 K. The inelastic scattering data reveal a spin gap of 3.5 meV in the long-range ordered state, and strong, low-energy (quasielastic) magnetic excitations emerging in the short-range ordered state. When we compared it with other related compounds correlates the distortion of the Mn coordination tetrahedra to the sign of the magnetic exchange along the layer-stacking direction, and suggests that short-range order above T N is a common feature in the magnetic behavior of layered Mn-based pnictides and oxypnictides.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Sensitivity to low-mass WIMPs with an improved liquid argon ionization response model within the DarkSide program

Dark matter detection experiments using liquid argon rely on a precise characterization of the ionization response to nuclear recoils, especially in the keV energy range relevant for light dark matter interactions. In this work, we present a comprehensive analysis that combines new measurements from the ReD setup, part of the DarkSide experimental program, with calibration data from DarkSide-50, as well as results from the ARIS and SCENE experiments. These combined datasets enable improved constraints on atomic screening effects in the modeling of the ionization response of liquid argon to nuclear recoils. The analysis is performed within the Thomas-Imel recombination framework adopted in previous DarkSide studies, and is here further constrained by the inclusion of ReD data, which allow the screening function to be determined from calibration measurements. By including the updated ionization model into the DarkSide-50 analysis framework, we obtain stronger exclusion limits on low-mass weakly interacting massive particle (WIMP) interactions, setting new world-leading constraints in the 1 – 3 GeV / c 2 WIMP mass range. Finally, we recast the sensitivity projections for the upcoming DarkSide-20k detector, demonstrating a significantly enhanced discovery potential for low-mass dark matter candidates.

Acerbi, F. [Fond. Bruno Kessler, Trento]↗

DOE OSTI2018

First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates

Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Enhanced stimulated Raman scattering during intense laser propagation

Stimulated Raman scattering is ubiquitous in many high-intensity laser environments. Parametric four-wave mixing between the pump and Raman sidebands can affect the Raman gain, but stringent phase matching requirements and strongly nonlinear dynamics obscure clear understanding of its effects at high laser powers. Here we investigate four-wave mixing in the presence of strong self-focusing and weak ionization at laser powers above the Kerr critical power. Theoretical analysis shows that the plasma generated at focus naturally leads to phase matching conditions suitable for enhanced Raman gain, almost without regard to the initial phase mismatch. Multidimensional nonlinear optical simulations with multiphoton and collisional ionization confirm the enhancement and suggest that it may lead to significantly higher Raman losses in some high-intensity laser environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Anomaly Detection In Additively Manufactured Parts Using Laser Doppler Vibrometery

Additively manufactured parts are susceptible to non-uniform structure caused by the unique manufacturing process. This can lead to structural weakness or catastrophic failure. Using laser Doppler vibrometry and frequency response analysis, non-contact detection of anomalies in additively manufactured parts may be possible. Preliminary tests show promise for small scale detection, but more future work is necessary.

42 ENGINEERING↗

DOE OSTI2016

Fundamental Neutron Physics: Theory and Analysis

The goal of the proposal was to study the possibility of searching for manifestations of new physics beyond the Standard model in fundamental neutron physics experiments. This involves detailed theoretical analyses of parity- and time reversal invariance-violating processes in neutron-induced reactions, properties of neutron β-decay, and the precise description of properties of neutron interactions with nuclei. To describe neutron-nuclear interactions, we use both the effective field theory approach and the theory of nuclear reaction with phenomenological nucleon potentials for the systematic description of parity- and time reversal-violating effects in the consistent way. A major emphasis of our research during the funding period has been the study of parity violation (PV) and time reversal invariance violation (TRIV) in few-body systems. We studied PV effects in non-elastic processes in three-nucleon system using both ”DDH-like” and effective field theory (EFT) approaches. The wave functions were obtained by solving three-body Faddeev equations in configuration space for a number of realistic strong potentials. The observed model dependence for the DDH approach indicates intrinsic difficulty in the description of nuclear PV effects, and it could be the reason for the observed discrepancies in the nuclear PV data analysis. It shows that the DDH approach could be a reasonable approach for analysis of PV effects only if exactly the same strong and weak potentials are used in calculating all PV observables in all nuclei. However, the existing calculations of nuclear PV effects were performed using different potentials; therefore, strictly speaking, one cannot compare the existing results of these calculations among themselves.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Modeling Carbon-Based Nanomaterials (CNMs) and Derived Composites and Devices

A review of different modeling techniques, specifically in the framework of carbon-based nanomaterials (CNMs, including nanoparticles such as graphene and carbon nanotubes—CNTs) and the composites and devices that can be derived from them, is presented. The article emphasizes that the overall performance of these materials depends on mechanisms that operate across different time and spatial scales, requiring tailored approaches based on the material type, size, internal structure/configuration, and the specific properties of interest. Far from attempting to cover the entire spectrum of models, this review examines a wide range of analysis and simulation techniques, highlighting their potential use, some of their weaknesses and strengths, and presenting the latest developments and some application examples. In this way, it is shown how modeling can provide key information for tailoring or designing new materials for specific components or systems or to obtain certain functionalities. At the same time, it is revealed to be an area constantly undergoing development and improvement, as evidenced by the progress made by various of these techniques and the new modeling approaches that have emerged in recent years.

Chiminelli, Agustίn (ORCID:0000000230312107)↗

DOE OSTI2025

Dark Energy Survey: Modeling strategy for multiprobe cluster cosmology and validation for the Full Six-year Dataset

We introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3x2pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (1) identification of modeling and parameterization choices and impact studies using simulated analyses with each possible model misspecification (2) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3x2pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy--galaxy lensing and cosmic shear two-point statistics) and the CL+3x2pt+BAO+SN (combination of CL+3x2pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1975

Coherent electromagnetic losses by scattering from volume inhomogeneities

A parametric analysis of the coherent electromagnetic losses due to scattering from volume weak inhomogeneities is reported. It is shown that even in the case of very weak inhomogeneities, the loss could be appreciable in a resonance region and thus play a more dominant role than conductivity losses.

Roth, L. E.↗