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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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DOE OSTI2023

From Optimization to Sampling Through Gradient Flows

Optimization and sampling algorithms play a central role in science and engineering as they enable finding optimal predictions, policies, and recommendations, as well as expected and equilibrium states of complex systems. The notion of “optimality” is formalized by the choice of an objective function, while the notion of an “expected” state is specified by a probabilistic model for the distribution of states. Optimizing rugged objective functions and sampling multimodal distributions is computationally challenging, especially in high-dimensional problems. Here, for this reason, many optimization and sampling methods have been developed by researchers working in disparate fields such as Bayesian statistics, molecular dynamics, genetics, quantum chemistry, machine learning, weather forecasting, econometrics, and medical imaging.

Trillos, N. García↗
DOE OSTI2023

Infrared fixed point of the SU(3) gauge theory with 𝑁 𝑓 = 10 flavors

We use lattice simulations and the continuous renormalization group method, based on the gradient flow, to calculate the 𝛽 function and anomalous dimensions of the SU(3) gauge theory with 𝑁 𝑓 = 10 flavors of fermions in the fundamental representation. We employ several improvements to extend the range of available renormalized couplings, including the addition of heavy Pauli-Villars bosons to reduce cutoff effects and the combination of a range of gradient flow transformations. While in the weak coupling regime our result is consistent with those of earlier studies, our techniques allow us to study the system at much stronger couplings than previously possible. We find that the renormalization group 𝛽 function develops a zero, corresponding to an infrared-stable fixed point, at gradient-flow coupling 𝑔 2 = 15.0⁢(5). We also determine the mass and tensor anomalous dimensions: At the fixed point we find 𝛾 𝑚 ≃0.6, suggesting that this system might be deep inside the conformal window.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Instanton dominance over $a_s$ at low momenta from lattice QCD simulations at $N_f=0$, $N_f=2+1$ and $N_f=2+1+1$

We report on an instanton-based analysis of the gluon Green functions in the Landau gauge for low momenta; in particular we use lattice results for αs in the symmetric momentum subtraction scheme (MOM) for large-volume lattice simulations. We have exploited quenched gauge field configurations, Nf = 0, with both Wilson and tree-level Symanzik improved actions, and unquenched ones with Nf = 2 + 1 and Nf = 2 + 1 + 1 dynamical flavors (domain wall and twisted-mass fermions, respectively).We show that the dominance of instanton correlations on the low-momenta gluon Green functions can be applied to the determination of phenomenological parameters of the instanton liquid and, eventually, to a determination of the lattice spacing.We furthermore apply the Gradient Flow to remove short-distance fluctuations. The Gradient Flow gets rid of the QCD scale, ΛQCD, and reveals that the instanton prediction extents to large momenta. For those gauge field configurations free of quantum fluctuations, the direct study of topological charge density shows the appearance of large-scale lumps that can be identified as instantons, giving access to a direct study of the instanton density and size distribution that is compatible with those extracted from the analysis of the Green functions.

Athenodorou, Andreas↗
DOE OSTI2024

Lattice B -field correlators for heavy quarks

We analyze the color-magnetic (or “ B ”) field two-point function that encodes the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The simulations are done on fine isotropic lattices in the quenched approximation at 1.5 T c , using a range of gradient flow times for noise suppression and operator renormalization. The continuum extrapolation is performed at fixed flow time followed by a second extrapolation to zero flow time. Perturbative calculations to next-to-leading order of this correlation function, matching gradient-flowed correlators to MS ¯ , are used to resolve nontrivial renormalization issues. We perform a spectral reconstruction based on perturbative model fits to estimate the coefficient κ B of the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The approach we present here yields high-precision data for the correlator with all renormalization issues incorporated at next-to-leading order and is also applicable for actions with dynamical fermions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Three-dimensional shear-flow instability saturation via stable modes

Turbulence in three dimensions (3D) supports vortex stretching that has long been known to accomplish energy transfer to small scales. Moreover, net energy transfer from large-scale, forced, unstable flow-gradients to smaller scales is achieved by gradient-flattening instability. Despite such enforcement of energy transfer to small scales, it is shown here that the shear-flow-instability-supplied 3D-fluctuation energy is largely inverse-transferred from the fluctuation to the mean-flow gradient, and such inverse transfer is more efficient for turbulent fluctuations in 3D than in two dimensions (2D). The transfer is due to linearly stable eigenmodes that are excited nonlinearly. The stable modes, thus, reduce both the nonlinear energy cascade to small scales and the viscous dissipation rate. The vortex-tube stretching is also suppressed. Up-gradient momentum transport by the stable modes counters the instability-driven down-gradient transport, which also is more effective in 3D than in 2D (≈70% vs ≈50%). From unstable modes, these stable modes nonlinearly receive energy via zero-frequency fluctuations that vary only in the direction orthogonal to the plane of 2D shear flow. The more widely occurring 3D turbulence is thus inherently different from the commonly studied 2D turbulence, despite both saturating via stable modes.

Mechanics↗
DOE OSTI2024

Infrared fixed point in the massless twelve-flavor SU(3) gauge-fermion system

We present strong numerical evidence for the existence of an infrared fixed point in the renormalization group flow of the SU(3) gauge-fermion system with twelve massless fermions in the fundamental representation. Our numerical simulations using nHYP-smeared staggered fermions with Pauli-Villars improvement do not exhibit any first-order bulk phase transition in the investigated parameter region. We utilize an infinite volume renormalization scheme based on the gradient flow transformation to determine the renormalization group β function. The gradient flow β function exhibits a zero at g GF ⋆ 2 = 6.60 ( 62 ) , implying that the system is infrared conformal. We calculate the leading irrelevant critical exponent γ g ⋆ = 0.199 ( 32 ) . Our prediction for γ g ⋆ is consistent with available literature at the 1 − 2 σ level. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗
DOE OSTI2018

Instanton liquid properties from lattice QCD

Here, we examined the instanton contribution to the QCD configurations generated from lattice QCD for N F = 0, N F = 2 + 1 and N F = 2 + 1 + 1 dynamical quark flavors from two different and complementary approaches. First via the use of Gradient flow, we computed instanton liquid properties using an algorithm to localize instantons in the gauge field configurations and studied their evolution with flow time. Then, the analysis of the running at low momenta of gluon Green's functions serves as an independent confirmation of the instanton density which can also be derived without the use of the Gradient flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Neutron Electric Dipole Moments with Clover Fermions

We present preliminary results for the contributions to the neutron EDM arising from the QCD θ-term, the Weinberg three-gluon and the quark chromo-EDM operators from our ongoing lattice calculations using clover valence quarks on the MILC HISQ lattices. We use the gradient-flow technique to smooth the lattices and renormalize the gluonic operators, and use the Schwinger source method to incorporate the quark chromo-EDM interactions in the quark propagator. For the QCD θ-term and the Weinberg three-gluon operator, we report results in the gradient-flow scheme from 8 ensembles at four lattice spacings and three pion masses, including 2 physical pion mass ensembles. For the quark chromo-EDM, unrenormalized results are presented at two lattice spacings, a=0.12 and 0.09 fm, and two pion masses, M π =310 MeV and 220 MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗