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Results for “Dynamical correlation”

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At least 1,531 records · Page 85

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Spatiotemporal mapping of mesoscopic liquid dynamics

The study of liquid dynamics at mesoscopic scales is still strewn with difficulty due to limitations in theory and experiment. Historically, significant attention has been given to the analysis of space-time correlation functions and their frequency-Fourier transforms at a few discrete wave numbers. The massive computing power afforded by modern high performance computing clusters and the advent of a wide-angle neutron spin-echo spectrometer, however, have unlocked a more intuitive and fruitful approach to this problem. Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wave numbers. Four model systems are investigated: a Lennard-Jones liquid, a coarse-grained bead-spring polymer, a molten sodium chloride, and a poly(ethylene oxide) melt. We show that the spatiotemporal mapping approach is particularly useful for elucidating the mesoscopic dynamics in these liquids, where several underlying mechanisms, such as molecular relaxations, hydrodynamic modes, and nonhydrodynamic excitations, are potentially at play. Therefore, compared to the traditional method, direct visualization of density space-time correlation functions on two-dimensional color maps permits appraisals of complicated dynamical behavior at mesoscales in a global manner. For example, the scaling relations between space and time for different types of molecular motions can be straightforwardly identified on these plots, without any model-dependent analysis. Additionally, we show how theoretical ideas regarding collective mesoscopic dynamics, such as the classical hydrodynamic theory, the convolution approximation, and a recently proposed phenomenological model, can be discussed in terms of the global features of spatiotemporal maps of intermediate scattering functions. The new perspective offered by the spatiotemporal mapping method should prove useful for the study of liquid dynamics in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Investigating laser ablated plume dynamics of carbon and aluminum targets

Recently acquired high-resolution images of nanosecond laser ablation plumes suggest a strong correlation between the internal plume structure and the type of material being ablated. However, the details of this relation are currently not well understood. In this work, we attempt to explore this correlation using a 2D radiation hydrodynamics model to study the dependence of internal plume structure formation on the ablation material. Here spatio-temporal emission maps and plume expansion velocities from experimental measurements are compared with the model predictions, including synthetic emission maps. The shape and expansion rate of an outer air plume region are found to be in good agreement for both carbon and aluminum, as are the inner material plume dynamics for carbon ablation. The largest disagreement is observed in the case of a polished aluminum target, where the chaotic inner plume features seen in the experimental images are not observed in the model. The possible physical mechanisms responsible for this discrepancy are discussed. This effort constitutes a continued development toward a predictive model of ablation plume dynamics and chemistry for various materials in extreme environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1986

Influence of dynamic inflow on the helicopter vertical response

A study was conducted to investigate the effects of dynamic inflow on rotor-blade flapping and vertical motion of the helicopter in hover. Linearized versions of two dynamic inflow models, one developed by Carpenter and Fridovich and the other by Pitt and Peters, were incorporated in simplified rotor-body models and were compared for variations in thrust coefficient and the blade Lock number. In addition, a comparison was made between the results of the linear analysis, and the transient and frequency responses measured in flight on the CH-47B variable-stability helicopter. Results indicate that the correlations are good, considering the simplified model used. The linear analysis also shows that dynamic inflow plays a key role in destabilizing the flapping mode. The destabilized flapping mode, along with the inflow mode that the dynamic inflow introduces, results in a large initial overshoot in the vertical acceleration response to an abrupt input in the collective pitch. This overshoot becomes more pronounced as either the thrust coefficient or the blade Lock number is reduced. Compared with Carpenter's inflow model, Pitt's model tends to produce more oscillatory responses because of the less stable flapping mode predicted by it.

Chen, Robert T. N.↗

NASA NTRS1987

Influence of dynamic inflow on the helicopter vertical response

A study has been conducted to investigate the effects of dynamic inflow on rotor-blade flapping and vertical motion of the helicopter in hover. Linearized versions of two dynamic inflow models, one developed by Carpenter and Fridovich and the other by Pitt and Peters, were incorporated in simplified rotor-body models and were compared for variations in thrust coefficient and the blade Lock number. In addition, a comparison was made between the results of the linear analysis, and the transient and frequency responses measured in flight on the CH-47B variable-stability helicopter. Results indicate that the correlations are good, considering the simplified model used. The linear analysis also shows that dynamic inflow plays a key role in destabilizing the flapping mode. The destabilized flapping mode, along with the inflow mode that the dynamic inflow introduces, results in a large initial overshoot in the vertical acceleration response to an abrupt input in the collective pitch. This overshoot becomes more pronounced as either the thrust coefficient or the blade Lock number is reduced. Compared with Carpenter's inflow model, Pitt's model tends to produce more oscillatory responses because of the less stable flapping mode predicted by it.

Chen, Robert T. N.↗

NASA NTRS1992

Microstructure-failure mode correlations in braided composites

Explication of the fracture processes of braided composites is needed for modeling their behavior. Described is a systematic exploration of the relationship between microstructure, loading mode, and micro-failure mechanisms in carbon/epoxy braided composites. The study involved compression and fracture toughness tests and optical and scanning electron fractography, including dynamic in-situ testing. Principal failure mechanisms of low sliding, buckling, and unstable crack growth are correlated to microstructural parameters and loading modes; these are used for defining those microstructural conditions which are strength limiting.

Filatovs, G. J.↗

DOE OSTI2023

Absence of mixed valency for Pr in pristine and hole-doped PrNiO 2

Infinite-layer nickelates (𝑅⁢NiO 2 ) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions (𝑅=La,Pr,Nd) in the low-energy many-body physics. Although rare-earth 4⁢𝑓 orbitals are typically treated as inert “core” electrons in studies, this approximation has been questioned. An active participation of 4⁢𝑓 states is most likely for PrNiO 2 based on an analogy to cuprates where Pr cuprates differ significantly from other cuprates. Here, we adopt density functional plus dynamical mean-field theory to investigate the role of Pr 4⁢𝑓 orbitals and more generally the correlated electronic structure of PrNiO 2 and its hole-doped variant. We find that the Pr 4⁢𝑓 states are insulating and show no evidence for either a Kondo resonance or Zhang-Rice singlet formation as they do not have any hybridization channels near the Fermi energy. The biggest effects of hole doping are to shift the Pr 5⁢𝑑 and 4⁢𝑓 states further away from the Fermi energy whereas enhancing the Ni 3⁢𝑑−O 2⁢𝑝 hybridization, thus, reducing correlation effects as the O 2⁢𝑝 states get closer to the Fermi energy. We again find no evidence for either Kondo or Zhang-Rice physics for the 4⁢𝑓 states upon hole doping. Finally, we conclude by commenting on implications for other reduced valence nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential was $\tau$ KWW ~ q -3 , which describes unscreened Zimm-like dynamics. This is in contrast to implicit-solvent simulations using a Langevin thermostat where $\tau$ KWW ~ q -2 . At q < q*, a crossover region was observed that eventually transitions to another inflection point $\tau$ KWW ~ q -2 at length scales larger than ξ for both implicit- and explicit-solvent simulations. The simulation results were also compared to scaling predictions for correlation length, ξ ~ c$-½\atop{p}$, specific viscosity, η sp ~ c$½\atop{p}$, and diffusion coefficient, D ~ c$0\atop{p}$, where c p is the polyelectrolyte concentration. The scaling prediction for ξ holds; however, deviations from the predictions for η sp and D were observed for systems at higher c p , which are in qualitative agreements with recent experimental results. This study highlights the importance of explicit-solvent effects in molecular dynamics simulations, particularly in semidilute solutions, for a better understanding of polyelectrolyte solution behavior.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Resonant Tidal Excitation of Internal Waves in the Earth's Fluid Core

It has long been speculated that there is a stably stratified layer below the core-mantle boundary, and two recent studies have improved the constraints on the parameters describing this stratification. Here we consider the dynamical implications of this layer using a simplified model. We first show that the stratification in this surface layer has sensitive control over the rate at which tidal energy is transferred to the core. We then show that when the stratification parameters from the recent studies are used in this model, a resonant configuration arrives whereby tidal forces perform elevated rates of work in exciting core flow. Specifically, the internal wave speed derived from the two independent studies (150 and 155 m/s) are in remarkable agreement with the speed (152 m/s) required for excitation of the primary normal mode of oscillation as calculated from full solutions of the Laplace Tidal Equations applied to a reduced-gravity idealized model representing the stratified layer. In evaluating this agreement it is noteworthy that the idealized model assumed may be regarded as the most reduced representation of the stratified dynamics of the layer, in that there are no non-essential dynamical terms in the governing equations assumed. While it is certainly possible that a more realistic treatment may require additional dynamical terms or coupling, it is also clear that this reduced representation includes no freedom for coercing the correlation described. This suggests that one must accept either (1) that tidal forces resonantly excite core flow and this is predicted by a simple model or (2) that either the independent estimates or the dynamical model does not accurately portray the core surface layer and there has simply been an unlikely coincidence between three estimates of a stratification parameter which would otherwise have a broad plausible range.

Geodynamo↗

NASA NTRS1992

Periodic and chaotic spatiotemporal states in a phase-conjugate resonator using a photorefractive BaTiO3 phase-conjugate mirror

The dynamics of an externally pumped phase-conjugate resonator that uses four-wave mixing in BaTi03 is investigated experimentally. The emergence of spatiotemporal instabilities as the degree of transverse confinement is varied by changing the Fresnel number is described in detail. Local intensity time series show that relaxing the transverse confinement leads the system from a stationary state to periodic, then to quasi-periodic, motions and finally to chaotic behavior. In some regions of parameter space two frequencies are identified in the power spectra of the time series, indicating a route to chaos following the Ruelle-Takens-Newhouse scheme. Wave-front topological defects are identified by interferometry. As the system's confinement is varied, the phase-defect density and the spatial correlation index are found to follow similar trends, indicating that the observed spatiotemporal dynamics may indeed be an example of defect-mediated turbulence.

Liu, Siuying R.↗

DOE OSTI2026

Dehydration-Driven Ion Aggregation and the Onset of Gelation in ZnCl2 Solution

A minimal model of ionic aggregation in concentrated ZnCl2 is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and allows for loops within Zn–Cl clusters. Dehydration drives two coordination-controlled structural changes: a crossover at Z=2 from predominantly isolated Zn-containing species to Cl-bridged clusters and the onset of gelation near Z≈3. The model reproduces the concentration-dependent trends observed in the molecular dynamics simulations with two fitted parameters, while the cluster-size distribution at the highest concentration is consistent with three-dimensional percolation scaling over the accessible range of cluster sizes.

25 ENERGY STORAGE↗

DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit of effective therapeutics to treat a myriad of diseases. In this work, we examine the computation of alchemical relative binding free energies with an eye for assessing reproducibility across popular molecular dynamics packages and free energy estimators. The focus of this work is on 54 ligand transformations from a diverse set of protein targets: MCL1, PTP1B, TYK2, CDK2, and thrombin. These targets are studied with three popular molecular dynamics packages: OpenMM, NAMD2, and NAMD3 alpha. Trajectories collected with these packages are used to compare relative binding free energies calculated with thermodynamic integration and free energy perturbation methods. The resulting binding free energies show good agreement between molecular dynamics packages with an average mean unsigned error between them of 0.50 kcal/mol. The correlation between packages is very good, with the lowest Spearman’s, Pearson’s and Kendall’s tau correlation coefficients being 0.92, 0.91, and 0.76, respectively. Agreement between thermodynamic integration and free energy perturbation is shown to be very good when using ensemble averaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Field-driven ion pairing dynamics in concentrated electrolytes

Here, we investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5M LiPF 6 in water and acetonitrile under uniform electric fields, we compute transition path theory observables, including reactive fluxes and mean first-passage times of ion pairing. Moreover, we introduce a dynamical proxy of free-ion population, where its field-induced change is strongly correlated with the nonlinear enhancement of conductivity, yielding an increase of 40% at 50 mV/Å in acetonitrile, compared to that of less than 10% in aqueous electrolytes. Further kinetic analysis elucidates that Onsager’s classical theory substantially overestimates field-induced enhancement of ion pair dissociation in molecular electrolytes. This discrepancy arises from solvent-mediated dynamical pathways and field-induced dielectric decrement that suppress ion pair dissociation within explicit solvents, highlighting that a faithful description of molecular details is essential. Our results provide a molecular interpretation of nonlinear electrolyte transport beyond continuum theories and establish a general framework for quantifying nonequilibrium reaction kinetics in condensed phase systems.

Moon, Seokjin [University of California, Berkeley,↗

DOE OSTI2021

Quantifying experimental edge plasma evolution via multidimensional adaptive Gaussian process regression

The edge density and temperature of tokamak plasmas are strongly correlated with energy and particle confinement and their quantification is fundamental to understanding edge dynamics. These quantities exhibit behaviours ranging from sharp plasma gradients and fast transient phenomena (e.g. transitions between low and high confinement regimes) to nominal stationary phases. Analysis of experimental edge measurements therefore require robust fitting techniques to capture potentially stiff spatiotemporal evolution. Additionally, fusion plasma diagnostics inevitably involve measurement errors and data analysis requires a statistical framework to accurately quantify uncertainties. This paper outlines a generalized multidimensional adaptive Gaussian process routine capable of automatically handling noisy data and spatiotemporal correlations. We focus on the edge-pedestal region in order to underline advancements in quantifying time-dependent plasma profiles including transport barrier formation on the Alcator C-Mod tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Spin Dynamics of SCRPs in ZnO Quantum Dot–Organic Molecule Conjugates Studied with Pulsed EPR

Photogenerated spin-correlated radical pairs (SCRPs) are emerging as promising new candidates for Quantum Information Science applications, where they act as electron spin qubit pairs (SQPs). Historically, these pairs have been mostly investigated in natural photosynthesis and in molecular organic donor–(linker)–acceptor systems. Recently, we have shown that these spin pairs can also be observed by time-resolved electron-paramagnetic resonance (EPR) spectroscopy in hybrid inorganic–organic conjugates. The current study builds on recent work (ACS Nano, 2025, 19, 12194–12207), in which we systematically prepared hybrid inorganic–organic molecule systems with tunable geometries that can host SCRPs/SQPs. Here, we demonstrate using pulsed EPR spectroscopy that we can generate, study, and manipulate the spins in these photogenerated SCRPs hosted on highly tailorable inorganic–organic hybrid systems. Microwave pulse-based spin manipulation is the first step toward developing quantum computing and quantum sensing applications with these promising spin-based qubit materials, which can be reversibly photogenerated in highly spin-polarized states at moderate temperatures. An attractive feature of this new class of hybrid materials is that the g-factor of the unpaired electron spin in the ZnO QD (as part of the SCRP/SQP) can be adjusted using the quantum size effect in these QDs, which allows for the selective addressability of each spin in the SCRP using microwave pulses. Additionally, we also observed a difference between the g-values of the unpaired electron in the ZnO QD in the transient SCRP state and stable photoreduced state. We hypothesize that the unpaired electron in the SCRP is delocalized as a band-like conduction electron, while in the stable photoreduced state, the electron is delocalized in a shallow electron trap state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Additional Data Focused on Phase 1 Geared Toward Computational Fluid Dynamics (CFD) validation

A new validation campaign was developed within the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) to better understand the complex interactions between components of a floating wind system (e.g., columns, pontoons, etc.) in a more generic sense, and to validate modeling approaches for a variety of floating designs. A set of cylinders based on the Offshore Code Comparison Collaboration Continuation (OC4)-DeepCwind semidesign were tested under wave loading, both individually and in different combinations (including the attachment of heave plates of different sizes). The cylinders were held rigid, and pressure sensors were used to measure the distributed loading on the structures, while load cells measured the total integrated hydrodynamic loads.

17 WIND ENERGY↗

NASA NTRS1994

Connection between total ozone fields and lower stratospheric dynamics

It is expected from theoretical considerations that synoptic-scale variations in total ozone should be correlated with the absolute vorticity field near the tropopause. This paper tests the theory, using TOMS total ozone fields and vorticity derived from ECMWF analyses. A good correlation is found, except during winter - suggesting that other sources of variability in total ozone are active at this time. The correlation with potential vorticity is also investigated. This shows two maxima in the correlation coefficient in winter and spring, one near the tropopause and the other in the region of 420K. A study of the residuals from a linear regression of vorticity with total ozone during January reveals a similar structure to the 450K potential vorticity field.

Vaughan, G.↗

NASA NTRS1977

Experimental and analytical dynamic flow characteristics of an axial-flow fan from an air cushion landing system model

An investigation was conducted to compare the steady-state and dynamic flow characteristics of an axial-flow fan which had been used previously as the air supply fan for some model air cushion landing system studies. Steady-state flow characteristics were determined in the standard manner by using differential orifice pressures for the flow regime from free flow to zero flow. In this same regime, a correlative technique was established so that fan inlet and outlet pressures could be used to measure dynamic flow as created by a rotating damper. Dynamic tests at damper frequencies up to 5 Hz showed very different flow characteristics when compared with steady-state flow, particularly with respect to peak pressures and the pressure-flow relationship at fan stall and unstall. A generalized, rational mathematical fan model was developed based on physical fan parameters and a steady-state flow characteristic. The model showed good correlation with experimental tests at damper frequencies up to 5 Hz.

Thompson, W. C.↗