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Results for “Dynamic perturbations”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks

Elucidation of the allosteric pathways in proteins is a computational challenge that strongly benefits from combination of atomistic molecular dynamics (MD) simulations and coarse-grained analysis of the complex dynamical network of chemical interactions based on graph theory. Here, we introduce and assess the performances of the dynamical perturbation network analysis of allosteric pathways in a prototypical V-type allosteric enzyme. Dynamical atomic contacts obtained from MD simulations are used to weight the allosteric protein graph, which involves an extended network of contacts perturbed by the effector binding in the allosteric site. The outcome showed good agreement with previously reported theoretical and experimental extended studies and it provided recognition of new potential allosteric spots that can be exploited in future mutagenesis experiments. Lastly, overall, the dynamical perturbation network analysis proved to be a powerful computational tool, complementary to other network-based approaches that can assist the full exploitation of allosteric phenomena for advances in protein engineering and rational drug design.

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

Relationships Between Mesoscale Convective System Properties and Midlevel Dynamic Perturbations

Abstract Past studies implicate dynamic anomalies operating on subsynoptic scales as a possible initiation source of summertime (July–August) mesoscale convective systems (MCSs) in the central United States during northwesterly flow regimes. To improve our understanding of warm season MCSs occurring over a variety of flow regimes, we track midlevel (600 hPa) vorticity perturbations (“MPs”) as 2D objects comprising wavelengths of 500–2,500 km over the central US from May–August of 2004–2021. We perform statistical analysis of relationships between metrics of MP objects (e.g., duration, size, intensity, and origin) and high‐resolution MCS precipitation characteristics (e.g., duration, total rainfall, rain coverage area, and motion) that occur while collocated with or in the absence of MPs to discern predictive capability of background dynamic features on storm precipitation potential. Although the majority of MPs collocated with MCS initiation occur during July–August, a significant number (40%) occur between May and June. Northwesterly flow MPs comprise a relative minority of our events, suggesting that MPs can affect MCSs across a variety of warm season flow regimes. MPs affecting MCSs initiated primarily over the high plains near the central Rockies. Only approximately 20% of tracked MCS initiation events were collocated with MPs, but these storms produced ∼25% greater lifetime rainfall and coverage area, and ∼29% more stratiform rain than non‐MP‐induced MCSs. In general, larger and more vigorous MPs resulted in more hydrologically impactful MCSs. The most directly attributable benefit to MCS initiation was from MP‐enhanced background vertical motion and thermodynamic instability (e.g., increased CAPE).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Optimal Linear Responses for Markov Chains and Stochastically Perturbed Dynamical Systems

The linear response of a dynamical system refers to changes to properties of the system when small external perturbations are applied. We consider the little-studied question of selecting an optimal perturbation so as to (i) maximise the linear response of the equilibrium distribution of the system, (ii) maximise the linear response of the expectation of a specified observable, and (iii) maximise the linear response of the rate of convergence of the system to the equilibrium distribution. We also consider the inhomogeneous, sequential, or time-dependent situation where the governing dynamics is not stationary and one wishes to select a sequence of small perturbations so as to maximise the overall linear response at some terminal time. We develop the theory for finite-state Markov chains, provide explicit solutions for some illustrative examples, and numerically apply our theory to stochastically perturbed dynamical systems, where the Markov chain is replaced by a matrix representation of an approximate annealed transfer operator for the random dynamical system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Nonperturbative and perturbative dynamics of a light QCD axion: Dark matter and the strong 𝐶⁢𝑃 problem

Considerable theoretical efforts have gone into expanding the reach of the quantum chromodynamics (QCD) axion beyond its canonical mass–decay-constant relation. The 𝑍 𝒩 QCD axion model reduces the QCD axion mass naturally, by invoking a discrete 𝑍 𝒩 symmetry through which the axion field is coupled to 𝒩 copies of the Standard Model. Before the QCD phase transition at temperature 𝑇 QCD , the 𝑍 𝒩 potential has a minimum at misalignment angle 𝜃 = 𝜋. At 𝑇 QCD , 𝜃 = 𝜋 becomes a maximum; the axion potential becomes exponentially suppressed and develops 𝒩 minima—only one of which actually solves the strong 𝐶⁢𝑃 problem. Before 𝑇 QCD , 𝜃 relaxes toward 𝜋. After 𝑇 QCD , the axion field starts from around the hilltop and may have sufficient kinetic energy to overcome the newly suppressed potential barriers. Such a field evolution leads to nonperturbative effects via the self-interactions near the hilltop, which can cause the exponential growth of fluctuations and backreaction on the coherent motion. This behavior can influence the relic density of the field and the minimum in which it settles. We conduct the first lattice simulations of the 𝑍 𝒩 QCD axion using 𝒞osmoℒattice to accurately calculate dark matter abundances and find nonperturbative dynamics reduce the abundance by up to a factor of two. We furthermore find that the probability of solving the strong 𝐶⁢𝑃 problem tends to diverge considerably from the naïve expectation of 1/𝒩.

Axions↗
DOE OSTI2025

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Stochastic Perturbations of Stable Dynamical Systems: Trajectory-Wise Approach

We study stochastic perturbations of a dynamical system with a locally stable fixed point. The perturbed system has the form of Ito stochastic differential equations. We assume that perturbations do not vanish at the equilibrium of the deterministic system. Using the approach based on consideration of trajectories to the analysis of stochastic differential equations, we find restrictions for perturbations under which the stability of the equilibrium is preserved with probability 1.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The Vertical Momentum Budget of Shallow Cumulus Convection: Insights From a Lagrangian Perspective

A Lagrangian Particle Dispersion Model is embedded into large eddy simulations to diagnose the responses of shallow cumulus convection to a small-amplitude large-scale temperature perturbation. The Lagrangian framework allows for a decomposition of the vertical momentum budget and diagnosis of the forces that regulate cloudy updrafts. The results are used to shed light on the parameterization of vertical velocity in convective schemes, where the treatment of the effects of entrainment as well as buoyancy-induced and mechanically induced pressure gradients remains highly uncertain. We show that both buoyancy-induced and mechanically induced pressure gradients are important for the vertical momentum budget of cloudy updrafts, whereas the entrainment dilution term is relatively less important. Based on the analysis of the dominant force balance, we propose a simple model to derive the perturbation pressure gradient forces. We further illustrate that the effective buoyancy and dynamic perturbation pressure can be approximated to a good extent using a simple cylindrical updraft model given the cloud radius. This finding has the potential for improving the parameterization of vertical velocity in convective schemes and the development of a unified scheme for cumulus convection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

High-quality axion from exact SUSY chiral dynamics

We use supersymmetric chiral dynamics perturbed by anomaly-mediated supersymmetry breaking to obtain a high-quality, composite axion that solves the strong problem. The strong dynamics arises from a supersymmetric SU(10) chiral gauge theory with massless matter chiral superfields. This leads to a stable, nonsupersymmetric vacuum, calculated exactly, where a spontaneously broken global symmetry, identified with the Peccei-Quinn (PQ) symmetry, gives rise to a composite QCD axion. The chiral gauge theory also admits a discrete (or ) gauge symmetry that forbids PQ-violating operators up to dimension eight. An extension to an chiral gauge theory incorporates grand unification where the unification scale is identified with the PQ-breaking scale and PQ-violating operators are forbidden up to dimension 20. The supersymmetry breaking scale, near 100 TeV, ameliorates the Higgs hierarchy problem, while colored Nambu–Goldstone bosons may be detected at future colliders via decays to gluons or form heavy isotopes.

Gherghetta, Tony↗
DOE OSTI2025

Probing topological phases in a perturbed Kane-Mele model via RKKY interaction: Application to monolayer jacutingaite Pt 2 ⁢HgSe 3

Quantum spin Hall insulators (QSHIs) leverage strong spin-orbit coupling (SOC) for efficient spin manipulation, making them promising for spintronics. Here, in this study, we investigate the noncollinear Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between two magnetic impurities in a perturbed Kane-Mele model with strong SOC, relevant to monolayer jacutingaite Pt 2 ⁢HgSe 3 as a prominent QSHI. Following the previous studies that mainly focused on the model and its general applications, we provide a systematic examination of the effects of various perturbations and strong spin-orbit hybridizations, which drive phase transitions that have not been extensively explored before. By incorporating these perturbations into the model and accurately accounting for spin-orbit hybridizations through spin-space Green's functions and the RKKY interactions, we uncover distinct, relative (rather than absolute) signatures of different phase transitions. These phase transitions are induced by both static and dynamic perturbations on the magnetic impurities. Notably, we identify additional phases emerging from the interplay with the magnetic substrate. All these influence the switching between ferromagnetic and antiferromagnetic, as well as clockwise and counterclockwise magnetic interactions. Our results provide a practical way to track topological phases through magnetic properties, offering new insights into phase control and spin manipulation in QSHIs.

Kane-Mele model↗
DOE OSTI2018

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

As seen in experiments with poly(3-hexylthiophene), substitution of hydrogen with deuterium on the main chain alone decreases crystallinity. To understand this effect, a general formalism for analysis of the dipole moments and polarizabilities incorporating quantum nuclei, is developed in this paper. The formalism, based on quantum dynamics of the proton/deuteron and on the perturbative analysis of the dipole interaction energy, accounts for the anharmonicity of a potential energy surface and for the anisotropy of molecular dipole moments. The formalism is implemented within the Discrete Variable Representation and the Density Functional Theory describing, respectively, the quantum proton/deuteron on the thiophene ring and the electronic structure of the 27-atom model polymer chain, embedded into a larger crystalline environment. Finally, the isotope effect is mainly attributed to the differences in the zero-point energy of the CH/CD bonds and to the isotope-dependence of the dipole-dipole inter-chain interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamic Electric Field Assisted CO 2 Methanation

Energy-efficient advanced chemical reactions are essential for accelerating the growth of hydrocarbon economy. Sabatier reaction stands out for its potential to effectively transform carbon dioxide into valuable hydrocarbons and is an asset for long-duration Mars missions. This study explores a novel catalytic approach that harnesses electric field-assisted catalysis to substantially enhance the efficiency of the Sabatier reaction. Application of a dynamically perturbed electric field at 1000 Hz resulted in remarkable enhancements, increasing methane formation rates by over 100% at 350 °C and by 74% at 400 °C. Post-reaction catalyst characterization further revealed reduced blockage of active catalytic surface area under the applied electric field, emphasizing improved catalytic longevity and sustained activity. These results underscore the potential of tailored electric field waveforms to dynamically modulate elementary reaction kinetics and surface processes, positioning electric field-assisted catalysis as a transformative strategy for energy-efficient, cost-effective chemical manufacturing and energy conversion technologies.

42 - ENGINEERING↗
DOE OSTI2021

Forward and Off-Forward Parton Distributions from Lattice QCD

The interpretation of (semi-)inclusive and certain exclusive scattering processes relies on the factorization of hard parton level cross sections from long-range and non-perturbative parton correlations. The familiar Parton Distribution Functions (PDFs) and Generalized Parton Distributions quantify the non-perturbative dynamics in these situations and address a number of key questions surrounding the structure of hadrons. A certain class of matrix elements accessible in lattice QCD, so called Lattice Cross Sections, have been shown to factorize into these collinear distributions in a manner akin to the factorization of hadronic cross sections. In the short-distance regime, matrix elements of space-like separated two-current operators and parton bilinears can be expressed as the convolution of perturbative coefficient functions and the PDFs. Matrix elements of this type are isolated in the pion and nucleon, each offering a glimpse of the unpolarized valence quark content of these phenomenologically important hadronic states. The calculations within the nucleon represent the first application of the distillation spatial smearing paradigm to the collinear structure of hadrons, and is found to offer higher precision data compared to similar calculations in the literature. A novel method to obtain PDFs from these lattice data, while simultaneously controlling systematic effects, is developed and applied to the nucleon dataset. The coordinate space factorization of space-like separated parton bilinears has also recently been extended to include Generalized Parton Distributions. Preliminary results in off-forward nucleon matrix elements using distillation are explored.

Egerer, Colin↗
DOE OSTI2026

Interlayer pairing in bilayer nickelates

The discovery of T c ~ 80 K superconductivity in pressurized La 3 Ni 2 O 7 has launched a new platform to study high-temperature superconductivity. Using non-perturbative dynamic cluster approximation quantum Monte Carlo calculations, we characterize the magnetic and superconducting pairing behavior of a realistic bilayer two-orbital Hubbard-Hund model of this system that describes the relevant Ni e g states with physically relevant interaction strengths. We find a leading s ± superconducting instability in this model at a temperature T ~ 100 K close to the experimentally observed T c . Analyzing the orbital and spatial structure of the effective pairing interaction giving rise to this state reveals that the interaction predominantly acts between local interlayer pairs of the $d_{3z^2-r^2}$ orbital. By correlating the strength of the interaction with that of the magnetic spin fluctuations we show that it is driven by strong interlayer spin-fluctuations arising from the $d_{3z^2-r^2}$ orbital. These results provide first-time non-perturbative evidence supporting the picture that a simple single-orbital bilayer Hubbard model for the Ni $d_{3z^2-r^2}$ orbital provides an excellent low-energy effective description of the superconducting behavior of La 3 Ni 2 O 7 .

Maier, Thomas A. [Oak Ridge National Laboratory (O↗
DOE OSTI2019

An integrated analytical and experimental study of contact acoustic nonlinearity at rough interfaces of fatigue cracks

This paper presents an analytical model that describes the relationship between interface stiffness and separation of rough interfaces such as fatigue cracks. The contact acoustic nonlinearity at the interface is simulated by a quasi-static model based on Hertzian contact theory. The model is validated using the results of dynamic acoustoelastic testing (DAET) with a Rayleigh wave probe on fatigue cracks in two aluminum alloy samples. One novel aspect of this work is that all the required geometrical parameters for the model are acquired directly from the aperture profile of real cracks extracted from their scanning electron microscopy (SEM) images. Also, the separation of the crack faces during dynamic perturbation is independently measured using a 3D laser Doppler vibrometer (LDV). In addition, using DAET allows for an unprecedented direct comparison between experimental and analytical results. Overall, this is because unlike conventional nonlinear ultrasonic tests that are based on measuring the amplitude of higher harmonics, DAET outputs directly the strain-dependency of transmission and time delay of ultrasonic waves propagating across the interface. The model is found in good qualitative agreement with the experimental results, although the predictions tend to underestimate the variation of transmission coefficient and time delay. We conduct a sensitivity analysis to investigate the influence of different assumptions and simplifications on model predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Implementation of Sub‐Grid Scale Temperature Perturbations Induced by Non‐Orographic Gravity Waves in WACCM6

Abstract Atmospheric gravity waves can play a significant role on atmospheric chemistry through temperature fluctuations. A recent modeling study introduced a method to implement subgrid‐scale orographic gravity‐wave‐induced temperature perturbations in the Whole Atmosphere Community Climate Model (WACCM). The model with a wave‐induced temperature parameterization was able to reproduce for example, the influence of mountain wave events on atmospheric chemistry, as highlighted in previous literature. Here we extend the subgrid‐scale wave‐induced temperature parameterization to also include non‐orographic gravity waves arising from frontal activity and convection. We explore the impact of these waves on middle atmosphere chemistry, particularly focusing on reactions that are strongly sensitive to temperature. The non‐orographic gravity waves increase the variability of chemical reaction rates, especially in the lower mesosphere. As an example, we show that this, in turn, leads to increases in the daytime ozone variability. To demonstrate another impact, we briefly investigate the role of non‐orographic gravity waves in cirrus cloud formation in this model. Consistent with findings from the previous study focusing on orographic gravity waves, non‐orographic waves also enhance homogeneous nucleation and increase cirrus clouds. The updated method used enables the global chemistry‐climate model to account for both orographic and non‐orographic gravity‐wave‐induced subgrid‐scale dynamical perturbations in a consistent manner.

Yook, Simchan [Department of Earth Atmospheric and↗
DOE OSTI2019

Fractional θ angle, ’t Hooft anomaly, and quantum instantons in charge-q multi-flavor Schwinger model

This work examines non-perturbative dynamics of a 2-dimensional QFT by using discrete ’t Hooft anomaly, semi-classics with circle compactification and bosonization. We focus on charge- q N -flavor Schwinger model, and also Wess-Zumino-Witten model. We first apply the recent developments of discrete ’t Hooft anomaly matching to theories on R 2 and its compactification to R× S 1 L . We then compare the ’t Hooft anomaly with dynamics of the models by explicitly constructing eigenstates and calculating physical quantities on the cylinder spacetime with periodic and flavor-twisted boundary conditions. We find different boundary conditions realize different anomalies. Especially under the twisted boundary conditions, there are Nq vacua associated with discrete chiral symmetry breaking. Chiral condensates for this case have fractional θ dependence e i θ / Nq , which provides the Nq -branch structure with soft fermion mass. We show that these behaviors at a small circumference cannot be explained by usual instantons but should be understood by “quantum” instantons, which saturate the BPS bound between classical action and quantum-induced effective potential. The effects of the quantum-instantons match the exact results obtained via bosonization within the region of applicability of semi-classics. We also argue that large- N limit of the Schwinger model with twisted boundary conditions satisfy volume independence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗