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Results for “dynamic structure factor”

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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Microphysics of liquid water in sub-10 nm ultrafine aerosol particles

Abstract. Ultrafine aerosol particles with sizes smaller than 50 nm have been shown in recent studies to serve as a large source of cloud condensation nuclei that can promote additional cloud droplet formation under supersaturation conditions. Knowledge of the microphysics of liquid water in these droplets remains limited, particularly in the sub-10 nm particle size range, due to experimental and theoretical challenges associated with the complexity of aerosol components and the small length scales of interest (e.g., difficulty of precisely sampling the liquid–air interface, questionable validity of mean-field theoretical representations). Here, we carried out molecular dynamics (MD) simulations of aerosol particles with diameters between 1 and 10 nm and characterized atomistic-level structure and water dynamics in well-mixed and phase-separated systems with different particle sizes, NaCl salinities, and pimelic acid (PML) organic surface loadings as a function of distance from the time-averaged Gibbs dividing interface or instantaneous water–air interface. We define a sphericity factor (ϕ) that can shed light on the phase-mixing state of nanodroplets, and we reveal an unexpected dependence of mixing state on droplet size. Our results also evidence an ion concentration enhancement in ultrafine aerosols, which should modulate salt nucleation kinetics in sub-10 nm droplets, and provide detailed characterization of the influence of droplet size on surface tension and on water self-diffusivity near the interface. Analysis of water evaporation free energy and water activity demonstrates the validity of the Kelvin equation and Köhler theory at droplet sizes larger than 4 nm under moderate salinities and organic loadings and the need for further extension to account for ion concentration enhancement in sub-10 nm aerosols, droplet-size-dependent phase separation effects, and a sharp decrease in the cohesiveness of liquid water in sub-4 nm droplets. Finally, we show that an idealized fractional surface coating factor (fs) can be used to categorize and reconcile water accommodation coefficients (α*) observed in MD simulations and experimental results in the presence of organic coatings, and we resolve the droplet size dependence of α*.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On a Critical Acceleration Scale of Dark Matter in ΛCDM and Dynamical Dark Energy

Abstract Universal acceleration a 0 emerges in various empirical laws, yet its fundamental nature remains unclear. Using Illustris and Virgo N -body simulations, we focus on the velocity and acceleration fluctuations in collisionless dark matter involving long-range gravity. For comparison, in the kinetic theory of gases, molecules undergo random elastic collisions involving short-range interactions, where only velocity fluctuations are relevant. Hierarchical structure formation proceeds through the merging of smaller halos to form larger halos, which facilitates a continuous energy cascade from small to large halos at a constant rate ε u ≈ −10 −7 m 2 s −3 . Velocity fluctuations involve a critical velocity u c ∝ (1 + z ) −3/4 . Acceleration fluctuations involve a critical acceleration a c ∝ (1 + z ) 3/4 . Two critical quantities are related by the rate of energy cascade ε u ≈ − a c u c /[2(3 π ) 2 ], where factor 3 π is from the angle of incidence during merging. With critical velocity u c on the order of 300 km s −1 at z = 0, the critical acceleration is determined to be a c 0 ≡ a c ( z = 0) ≈ 10 −10 m s −2 , suggesting a c might explain the universal acceleration a 0 ≈ 10 −10 m s −2 in the empirical Tully–Fisher relation or modified Newtonian dynamics. The redshift evolution a c ∝ (1 + z ) 3/4 is in good agreement with Magneticum and EAGLE simulations and in reasonable agreement with limited observations. This suggests a larger a 0 at a higher redshift such that galaxies of fixed mass rotate faster at a higher redshift. Note that for dark energy (DE) density ρ DE 0 ≈ a c 0 2 / G = 1 0 − 10 J m −3 , we postulate an entropic origin of the DE from acceleration fluctuations of dark matter, analogous to the gas pressure from velocity fluctuations. This leads to a dynamical DE coupled to the structure evolution involving a relatively constant DE density followed by a slow weakening phase, suggesting possible deviations from the standard ΛCDM paradigm.

N-body simulations↗
DOE OSTI2024

Disentangling plant- and environment-mediated drivers of active rhizosphere bacterial community dynamics during short-term drought

Abstract Mitigating the effects of climate stress on crops is important for global food security. The microbiome associated with plant roots, the rhizobiome, can harbor beneficial microbes that alleviate stress, but the factors influencing their recruitment are unclear. We conducted a greenhouse experiment using field soil with a legacy of growing switchgrass and common bean to investigate the impact of short-term drought severity on the recruitment of active bacterial rhizobiome members. We applied 16S rRNA and 16S rRNA gene sequencing for both crops and metabolite profiling for switchgrass. We included planted and unplanted conditions to distinguish environment- versus plant-mediated rhizobiome drivers. Differences in community structure were observed between crops and between drought and watered and planted and unplanted treatments within crops. Despite crop-specific communities, drought rhizobiome dynamics were similar across the two crops. The presence of a plant more strongly explained the rhizobiome variation in bean (17%) than in switchgrass (3%), with a small effect of plant mediation during drought observed only for the bean rhizobiome. The switchgrass rhizobiome was stable despite changes in rhizosphere metabolite profiles between planted and unplanted treatments. We conclude that rhizobiome responses to short-term drought are crop-specific, with possible decoupling of plant exudation from rhizobiome responses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Effective field theory factorization for diffraction

We derive a factorization formula for coherent and incoherent ep diffraction using the soft collinear effective theory, utilizing multiple power expansion parameters to handle different kinematic regions. This goes beyond the known hard-collinear diffractive factorization to address the small-x Regge dynamics and Pomeron exchange from first principles. The effective field theory analysis also uncovers and factorizes an important irreducible incoherent background generated by color-nonsinglet exchange, dubbed “quasi-diffraction”, for which we calculate the associated Sudakov suppression. For unpolarized scattering we show that there are four diffractive structure functions at leading power, and point out the importance of studying ${F}_{3,4}^D$ through asymmetries, in addition to ${F}_{2,L}^D$. For the quasi-diffractive background, we make model independent predictions for ratios of the corresponding structure functions in a perturbative kinematic region. Our analysis also makes predictions for six leading-power spin-dependent structure functions. Finally, we provide connections to diffractive parton distributions, and assess the Ingelman-Schlein model. Our work lays a path for further QCD-based studies of diffraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning prediction on the fractional free volume of polymer membranes

Fractional free volume (FFV) characterizes the microstructural level features of polymers and affects their properties including thermal, mechanical, and separation performance. Experimental measurements and theoretical analyses have been used to quantify the FFV of polymers, but challenges remain because of their limitations. Experimental measurements are laborious and based on semi empirical equations, while Bondi’s group contribution theory involves ambiguities like the determination of van der Waals volume and the choice of factor values in the theoretical equation. To efficiently evaluate the FFV of polymers, this study utilizes high-throughput molecular dynamics (MD) simulations to build a large dataset regarding polymer’s FFV. Based on this large dataset, we further build machine learning (ML) models to establish the composition-structure relation. Inspired by group contribution theory which correlates polymer’s functional groups to FFV, our ML models correlate polymer’s substructures or physico-chemical indexes to FFV. Here, our study first benchmarks the MD simulation protocol to obtain reliable FFV of polymers and then carries out high-throughput MD simulations for more than 6,500 homopolymers and 1,400 polyamides. Such a large and diverse dataset makes the well-trained ML models more generalizable, compared with the group contribution theory. The efficiency of a feed forward neural network model is further demonstrated by applying it to a hypothetical polyimide dataset of more than 8 million chemical structures. The predicted FFVs of hypothetical polyimides are further validated by MD simulations. The obtained FFVs of the 8 million polymers, plus their previously reported gas separation performances, demonstrate the promising capability of ML virtual screening for the discovery of polymer membranes with exceptional permeability/selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mass enhancement in 3 d and s - p perovskites from symmetry breaking

In some d-electron oxides, the measured effective mass m* exptl has long been known to be significantly larger than the model effective mass m* model deduced from mean-field band theory, i.e., m* exptl =βm* model , where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO 3 , SrTiO 3 , BaTiO 3 , and LaMnO 3 , as well as p-electron perovskites CsPbI 3 and SrBiO 3 , including both metals (SrVO 3 ) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI 3 , Jahn-Teller-like Q${+}\atop{2}$ distortion in LaMnO 3 , and bond disproportionation in SrBiO 3 , while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO 3 cause negligible mass enhancement, as do the paraelectric displacements in BaTiO 3 . In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum Monte Carlo Calculations of Magnetic Form Factors in Light Nuclei

Here, we present Quantum Monte Carlo calculations of magnetic form factors in A = 6-10 nuclei, based on Norfolk two- and three-nucleon interactions, and associated one- and two-body electromagnetic currents. Agreement with the available experimental data for 6 Li, 7 Li, 9 Be and 10 B up to values of momentum transfer q ~ 3 fm -1 is achieved when two-nucleon currents are accounted for. We present a set of predictions for the magnetic form factors of 7 Be, 8 Li, 9 Li, and 9 C. In these systems, two body currents account for ~ 40-60% of the total magnetic strength. Measurements in any of these radioactive systems would provide valuable insights on the nuclear magnetic structure emerging from the underlying many-nucleon dynamics. A particularly interesting case is that of 7 Be, as it would enable investigations of the magnetic structure of mirror nuclei

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Scale-dependent spatial variabilities of hydrological exchange flows and transit time in a large regulated river

Hydrological exchange flows (HEF) across the river-aquifer interface and the associated residence time of river water in the aquifer have important implications for contaminant plume migration and biogeochemical processes in the river corridor. HEFs and residence time are influenced by both subsurface physical features and hydrologic forcing related to the transport process, which can exhibit complex spatial and temporal variations. In this study, we used a massively parallel subsurface flow model and a particle-tracking model to study the influences of different control factors on spatial variability of HEFs and residence time distributions (RTD) in the Hanford Reach of the Columbia River in Washington State. A total number of 100M particles were randomly injected in time and space and then tracked in a model domain that covers a 51-km 2 area (15.1M model cells). We used hourly river stages and groundwater levels to drive the model to provide dynamic velocity fields for the particle tracking in the simulation period that was longer than 2 years. The groundwater flow simulation and particle-tracking results provide the first comprehensive assessment of the spatial distribution of HEFs and residence time in large complex river corridors. Overall, our results show that the aquifer hydrogeological structure has the strongest correlation with the extent and magnitude of exchange flux. The residence time exhibits complex patterns that are impacted by all the river geomorphologic, hydrodynamic, and hydrogeologic factors and are strongly correlated with the downwelling ratio of exchange flux. The new insights gained through this study can be used to support the development of reduced-order models of HEFs and RTDs for large complex river systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Ultrafast Carrier Self-Trapping Driven by Strong Exciton–Phonon Coupling in 2D MA 3 Bi 2 I 6 Cl 3 Perovskite

Two-dimensional (2D) hybrid bismuth halide perovskites have emerged as promising lead-free materials for optoelectronic applications due to their solution processability and tunable structures. Here, in this study, we investigate 2D layered hybrid perovskite MA 3 Bi 2 I 6 Cl 3 using temperature-dependent photoluminescence (PL) and femtosecond transient absorption spectroscopy. Our results reveal strong coupling between excitons and phonons, evidenced by giant Huang–Rhys factors, coherent phonon oscillations, and ultrafast carrier self-trapping into small-polaron and self-trapped exciton (STE) states. These processes appear as time-dependent ground-state bleach and photoinduced absorption features, highlighting the influence of the lattice in carrier dynamics. Wavelength- and time-resolved measurements reveal that PL emission is dominated by STEs, while free exciton emission is weak and short-lived. By comparing 2D MA 3 Bi 2 I 6 Cl 3 with 0D MA 3 Bi 2 I 9 , which contains molecularly isolated [BiI 6 ] 3− octahedra and 2D MA 3 Bi 2 Br 9 perovskites, we demonstrate how halide composition and structural dimensionality influence the balance between free exciton populations and carrier localization. These insights uncover the intrinsic kinetic landscape of photoexcited states in MA 3 Bi 2 I 6 Cl 3 . Overall, our study contributes to a mechanistic understanding of exciton–phonon interactions in lead-free 2D perovskites.

Pradeep, Kodimana Ramakrishnan [Northwestern Univ.↗
DOE OSTI2020

Neutron Spin–Echo Studies of the Structural Relaxation of Network Liquid ZnCl 2 at the Structure Factor Primary Peak and Prepeak

Using neutron spin-echo spectroscopy, we studied the microscopic structural relaxation of a prototypical network ionic liquid ZnCl 2 at the structure factor primary peak and pre-peak. The results show that the relaxation at the primary peak is faster than the pre-peak and the activation energy is ≈33% higher. Stretched exponential relaxation is observed even at temperatures well above the melting point T m . Surprisingly, the stretching exponent shows a rapid increase upon cooling, especially at the primary peak, where it changes from stretched exponential to simple exponential on approaching T m . Furthermore, these results suggest that the appearance of glassy dynamics typical of the supercooled state even in the equilibrium liquid state of ZnCl 2 as well as the difference of activation energy at the two investigated length scales are related to the formation of network structure on cooling.

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

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Scattering of Magnons at Graphene Quantum-Hall-Magnet Junctions

Motivated by recent nonlocal transport studies of quantum-Hall-magnet (QHM) states formed in monolayer graphene’s N = 0 Landau level, here we study the scattering of QHM magnons by gate-controlled junctions between states with different integer filling factors ν . For the ν = 1 | – 1 | 1 geometry we find that magnons are weakly scattered by electric potential variation in the junction region, and that the scattering is chiral when the junction lacks a mirror symmetry. For the ν = 1 | 0 | 1 geometry, we find that kinematic constraints completely block magnon transmission if the incident angle exceeds a critical value. Our results explain the suppressed nonlocal–voltage signals observed in the ν = 1 | 0 | 1 case. We use our theory to propose that valley waves generated at ν = – 1 | 1 junctions and magnons can be used in combination to probe the spin or valley flavor structure of QHM states at integer and fractional filling factors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Evidence of short chains in liquid sulfur

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S 8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature T λ , associated with the break-up of S 8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded “interstitial atoms,” with an average coordination number of 0.20 ± 0.005, are also observed in the so-called “forbidden zone” between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. Furthermore, the existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S 8 -ring to chain transition, as proposed by recent molecular dynamics simulations.

Chemical bonding↗
DOE OSTI2020

Femtosecond Compression Dynamics and Timing Jitter Suppression in a THz-driven Electron Bunch Compressor

Herein we present the first demonstration of THz driven bunch compression and timing stabilization of a relativistic electron beam. Quasi-single-cycle strong field THz radiation is used in a shorted parallel-plate structure to compress a few-fC beam with 2.5 MeV kinetic energy by a factor of 2.7, producing a 39 fs rms bunch length and a reduction in timing jitter by more than a factor of 2 to 31 fs rms. This THz driven technique offers a significant improvement to beam performance for applications like ultrafast electron diffraction, providing a critical step towards unprecedented timing resolution in ultrafast sciences, and other accelerator applications using femtosecond-scale electron beams.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Estimating the impacts of natural gas power generation growth on solar electricity development: PJM's evolving resource mix and ramping capability

Abstract Expansion of distributed solar photovoltaic (PV) and natural gas‐fired generation capacity in the United States has put a renewed spotlight on methods and tools for power system planning and grid modernization. This article investigates the impact of increasing natural gas‐fired electricity generation assets on installed distributed solar PV systems in the Pennsylvania–New Jersey–Maryland (PJM) Interconnection in the United States over the period 2008–2018. We developed an empirical dynamic panel data model using the system‐generalized method of moments (system‐GMM) estimation approach. The model accounts for the impact of past and current technical, market and policy changes over time, forecasting errors, and business cycles by controlling for PJM jurisdictions‐level effects and year fixed effects. Using an instrumental variable to control for endogeneity, we concluded that natural gas does not crowd out renewables like solar PV in the PJM capacity market; however, we also found considerable heterogeneity. Such heterogeneity was displayed in the relationship between solar PV systems and electricity prices. More interestingly, we found no evidence suggesting any relationship between distributed solar PV development and nuclear, coal, hydro, or electricity consumption. In addition, considering policy effects of state renewable portfolio standards, net energy metering, differences in the PJM market structure, and other demand and cost‐related factors proved important in assessing their impacts on solar PV generation capacity, including energy storage as a non‐wire alternative policy technique. This article is categorized under: Photovoltaics > Economics and Policy Fossil Fuels > Climate and Environment Energy Systems Economics > Economics and Policy

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Finite-momentum instability of a dynamical axion insulator

Due to the chiral anomaly, Weyl semimetals can exhibit a signature topological magnetoelectric response known as an axion term which is determined by the microscopic band structure. In the presence of strong interactions Weyl fermions may form a chiral condensate, with the intrinsic dynamics and fluctuations of the associated condensate phase producing a dynamical contribution to the axion response. Here we show that an imbalance in the density of right- and left-handed electrons drives an instability of the chiral condensate towards finite momentum and leads to strong fluctuations in the axion response. We derive a long-wavelength theory of Lifschitz type governing the dynamics of the Goldstone mode and use this to characterize its associated spatial fluctuations, which manifest as an inhomogeneous anomalous Hall effect. In conclusion, we show that these fluctuations produce signatures in inelastic light-scattering experiments across a broad spectrum of frequencies, and can be used to determine the structure factor for the axionic collective mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗