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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Scalar QED as a toy model for higher-order effects in classical gravitational scattering

Quantum Electrodynamics (QED) serves as a useful toy model for classical observables in gravitational two-body systems with reduced complexity due to the linearity of QED. We investigate scattering observables in scalar QED at the sixth order in the charges (two-loop order) in a classical regime analogous to the post-Minkowskian expansion in General Relativity. We employ modern scattering amplitude tools and extract classical observables by both eikonal methods and the formalism of Kosower, Maybee, and O’Connell (KMOC). In addition, we provide a simplified approach to extracting the radial action beyond the conservative sector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Differentiable lagrangian shock hydrodynamics with application to stable shock acceleration of density interfaces

We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from shock acceleration of density interfaces. Strategies for controlling the Richtmyer-Meshkov instability (RMI) are of great benefit for inertial confinement fusion (ICF) where shock interactions with many small imperfections in the density interface lead to instabilities which rapidly grow over time. These instabilities lead to mixing which, in the case of laser driven ICF, quenches the runaway fusion process ruining the potential for positive energy return. Here, we demonstrate that control of these instabilities can be achieved by optimization of initial conditions with ( > 100) parameters. Optimizing over a large parameter space like this is not possible with gradient-free optimization strategies. This requires computation of the gradient of the outputs of a numerical solution to the equations of Lagrangian hydrodynamics with respect to the inputs. We show that the efficient computation of these gradients is made possible via a judicious application of (i) adjoint methods, the exact formal representation of sensitivities involving partial differential equations, and (ii) automatic differentiation (AD), the algorithmic calculation of derivatives of functions. Careful regularization of multiple operators including artificial viscosity and timestep control is required. We perform design optimization of > 100 parameter energy field driving the Richtmyer Meshkov instability showing significant suppression while simultaneously enhancing the acceleration of the interface relative to a nominal baseline case.

Hydrophysics↗
DOE OSTI2013

A discrete geometric approach for simulating the dynamics of thin viscous threads

We present a numerical model for the dynamics of thin viscous threads based on a discrete, Lagrangian formulation of the smooth equations. The model makes use of a condensed set of coordinates, called the centerline/spin representation: the kinematic constraints linking the centerline's tangent to the orientation of the material frame is used to eliminate two out of three degrees of freedom associated with rotations. Based on a description of twist inspired from discrete differential geometry and from variational principles, we build a full-fledged discrete viscous thread model, which includes in particular a discrete representation of the internal viscous stress. Consistency of the discrete model with the classical, smooth equations for thin threads is established formally. Our numerical method is validated against reference solutions for steady coiling. The method makes it possible to simulate the unsteady behavior of thin viscous threads in a robust and efficient way, including the combined effects of inertia, stretching, bending, twisting, large rotations and surface tension.

42 ENGINEERING↗
DOE OSTI2019

String Method for Protein–Protein Binding Free-Energy Calculations

A powerful computational strategy to determine the equilibrium association constant of two macromolecules with explicit-solvent molecular dynamics (MD) simulations is the "geometric route", which considers the reversible physical separation of the bound complex in solution. Nonetheless, multiple challenges remain to render this type of methodology reliable and computationally efficient in practice. In particular, in one, formulation of the geometric route relies on the potential of mean force (PMF) for physically separating the two binding partners restrained along a straight axis, which must be selected prior to the calculation. However, practical applications indicate that the calculation of the separation PMF along the predefined rectilinear pathway may be suboptimal and slowly convergent. Recognizing that a rectilinear straight separation pathway is generally not representative of how the protein complex physically separates in solution, we put forth a novel theoretical framework for binding free-energy calculations, leaning on the optimal curvilinear minimum free-energy path (MFEP) determined from the string method. The proposed formalism is validated by comparing the results obtained using both rectilinear and curvilinear pathways for a prototypical host-guest complex formed by cucurbit[7]uril (CB[7]) binding benzene, and for the barnase-barstar protein complex. On the basis of multi-microsecond MD calculations, we find that the calculations following the traditional rectilinear pathway and the string-based curvilinear pathway agree quantitatively, but convergence is faster with the latter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electron impact rotationally elastic total cross section for formamide

This paper reports computational results of the total cross sections for electron impact on formamide (HCONH₂) over a wide range of energies from 0.01 eV to 5 keV. Total cross sections over such a wide range are reported for the first time as the earlier reported data is up to maximum of 12 eV. Below ionization threshold of the target, we performed ab initio calculations using UK molecular R-Matrix code within static, exchange plus polarization (SEP), and close coupling approximations. Twenty eight target states are included in close coupling formalism. Total 350 channels and 2410 configuration state functions are included in the calculations. We observe a π* shape resonance at 3.41 eV and a σ* resonance at 15.3 eV as against similar resonances reported at 3.77 eV and 14.9 eV, respectively, by Goumans et al. [J. Chem. Theory Comput. 5, 217 (2009)] using SEP model. The cross sections at higher energies are evaluated using the spherical complex optical potential formalism. The two methods are found to be consistent with a smooth cross over at 18 eV. The vertical excitation energies, electronic excitation cross sections, differential cross sections, momentum transfer, and total cross sections are computed. In absence of experimental data, we compared our computed total cross sections with available other theoretical results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Quantum diffusion during inflation and primordial black holes

We calculate the full probability density function (PDF) of inflationary curvature perturbations, even in the presence of large quantum backreaction. Making use of the stochastic-δ N formalism, two complementary methods are developed, one based on solving an ordinary differential equation for the characteristic function of the PDF, and the other based on solving a heat equation for the PDF directly. In the classical limit where quantum diffusion is small, we develop an expansion scheme that not only recovers the standard Gaussian PDF at leading order, but also allows us to calculate the first non-Gaussian corrections to the usual result. In the opposite limit where quantum diffusion is large, we find that the PDF is given by an elliptic theta function, which is fully characterised by the ratio between the squared width and height (in Planck mass units) of the region where stochastic effects dominate. We then apply these results to the calculation of the mass fraction of primordial black holes from inflation, and show that no more than ∼ 1 e -fold can be spent in regions of the potential dominated by quantum diffusion. We explain how this requirement constrains inflationary potentials with two examples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A quantitative comparison between velocity dependent SIDM cross-sections constrained by the gravothermal and isothermal models

One necessary step for probing the nature of self-interacting dark matter (SIDM) particles with astrophysical observations is to pin down any possible velocity dependence in the SIDM cross-section. Major challenges for achieving this goal include eliminating, or mitigating, the impact of the baryonic components and tidal effects within the dark matter halos of interest – the effects of these processes can be highly degenerate with those of dark matter self-interactions at small scales. In this work, we select 9 isolated galaxies and brightest cluster galaxies (BCGs) with baryonic components small enough such that the baryonic gravitational potentials do not significantly influence the halo gravothermal evolution processes. We then constrain the parameters of Rutherford and Møller scattering cross-section models with the measured rotation curves and stellar kinematics through the gravothermal fluid formalism and isothermal method. Cross-sections constrained by the two methods are consistent at $1\sigma$ confidence level, but the isothermal method prefers cross-sections greater than the gravothermal approach constraints by a factor of ~ 3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Real-space Green's function approach for x-ray spectra at high temperature

There has been considerable interest in properties of condensed matter at high temperature, including nonequilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time-resolved x-ray absorption spectroscopy in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of high-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Green's function formalism. Here, the method is incorporated as an option in the core-level x-ray spectroscopy code FEFF10. To illustrate the approach, we present calculations for several materials together with comparisons to experiment and with other methods.

36 MATERIALS SCIENCE↗
DOE OSTI2014

TU-F-BRF-08: Intensity Modulation Expanded to Spatio-Temporal Space; IMRT Combined with Optimal Fractionation Schedule

Purpose: Past efforts to improve the therapeutic ratio have focused on a spatial approach where highly conformal radiation dose is given to tumors while minimizing dose to normal tissues, e.g., IMRT, VMAT, and IGRT. However, the fractionation schedule, i.e., a temporal approach to radiotherapy, has been largely overlooked so far in maximizing the therapeutic ratio. We establish a rigorous mathematical spatio-temporal approach to systematically investigate the feasibility and potential benefits of simultaneously optimizing radiation dose distribution in space and time. Methods: Stochastic control formalism is constructed to maximize the average tumor BED by choosing an optimal radiation dose distribution for an optimal number of fractions subject to normal tissue BED constraints. Three separate simulations are run on two groups of phantom cases; 5 cases with prostate cancer and 5 cases with head-and-neck cancer. (1) Conventional IMRT with 70Gy/35fx for head-and-neck, and 81Gy/45fx for prostate, (2) IMRT is done independently from the fractionation schedule optimization (S-model), (3) integrated spatio-temporal approach (I-model) where radiation intensities are simultaneously optimized for the first time ever in space and time. Final tumor BEDs from the three trials are compared in prostate and head-and-neck cases. Results: Numerical simulations show that final tumor BED from I-model is 20–90% larger than conventional IMRT, and 20-50% larger than S-model for head-and-neck cancer with α/β=10 and Tdouble=2–50 days. Final tumor BED from I-model is also 90–140% larger than conventional IMRT, and 20–30% larger than S-model for prostate cancer with α/β=2 and Tdouble=5–80 days. Conclusion: Our spatio-temporal optimization of radiotherapy allows an expansion of search space for the optimal treatment plans to include the temporal distribution of radiation dose in addition to the spatial distribution. Such spatio-temporal approach shows great potential to improve the therapeutic ratio, particularly with fast growing, aggressive tumors with short doubling time and/or low α/β.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

A Fourth-Order Embedded Boundary Finite Volume Method for the Unsteady Stokes Equations with Complex Geometries

A fourth-order finite volume embedded boundary (EB) method is presented for the unsteady Stokes equations. The algorithm represents complex geometries on a Cartesian grid using EB, employing a technique to mitigate the ``small cut-cell"" problem without mesh modifications, cell merging, or state redistribution. Spatial discretizations are based on a weighted least-squares technique that has been extended to fourth-order operators and boundary conditions, including an approximate projection to enforce the divergence-free constraint. Solutions are advanced in time using a fourth-order additive implicit-explicit Runge-Kutta method, with the viscous and source terms treated implicitly and explicitly, respectively. Formal accuracy of the method is demonstrated with several grid convergence studies, and results are shown for an application with a complex bio-inspired material. In conclusion, the developed method achieves fourth-order accuracy and is stable despite the pervasive small cells arising from complex geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Investigating the p--π ± and p--p--π ± dynamics with femtoscopy in pp collisions at $\sqrt{s}$ = 13 TeV

The interaction between pions and nucleons plays a crucial role in hadron physics. It represents a fundamental building block of the low-energy QCD dynamics and is subject to several resonance excitations. This work studies the p--π ± dynamics using femtoscopic correlations in high-multiplicity pp collisions at $\sqrt{s}$ = 13 TeV measured by ALICE at the LHC. As the final-state interaction between protons and pions is well constrained by scattering experiments and the study of pionic hydrogen, the results give access to information on the particle-emitting source in pp collisions using the femtoscopy methods. The scaling of the source size of primordial protons and pions against their pair transverse mass is extracted. The results are compared with the source sizes studied with p–p, p--K + , and π ± –π ± pairs by ALICE in the same collision system and are found to be in agreement for the different particle pairs. This reinforces recent findings by ALICE of a common emission source for all hadron-pairs in pp collisions at LHC energies. Furthermore, the p--p--π ± systems are studied using three-particle femtoscopy in pp collisions at TeV. The presence of three-body effects is analyzed utilizing the cumulant expansion method. In this formalism, the known two-body interactions are subtracted in order to isolate the three-body effects. For both, p--p--π + and p--p--π – , a non-zero cumulant is found, indicating effects beyond pairwise interactions. These results give information on the coupling of the pion to multiple nucleons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Radar-Based Bayesian Estimation of Ice Crystal Growth Parameters within a Microphysical Model

The potential for polarimetric Doppler radar measurements to improve predictions of ice microphysical processes within an idealized model–observational framework is examined. In an effort to more rigorously constrain ice growth processes (e.g., vapor deposition) with observations of natural clouds, a novel framework is developed to compare simulated and observed radar measurements, coupling a bulk adaptive-habit model of vapor growth to a polarimetric radar forward model. Bayesian inference on key microphysical model parameters is then used, via a Markov chain Monte Carlo sampler, to estimate the probability distribution of the model parameters. The statistical formalism of this method allows for robust estimates of the optimal parameter values, along with (non-Gaussian) estimates of their uncertainty. To demonstrate this framework, observations from Department of Energy radars in the Arctic during a case of pristine ice precipitation are used to constrain vapor deposition parameters in the adaptive habit model. The resulting parameter probability distributions provide physically plausible changes in ice particle density and aspect ratio during growth. A lack of direct constraint on the number concentration produces a range of possible mean particle sizes, with the mean size inversely correlated to number concentration. Consistency is found between the estimated inherent growth ratio and independent laboratory measurements, increasing confidence in the parameter PDFs and demonstrating the effectiveness of the radar measurements in constraining the parameters. Furthermore, the combined Doppler and polarimetric observations produce the highest-confidence estimates of the parameter PDFs, with the Doppler measurements providing a stronger constraint for this case.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simple strategy for the simulation of axially symmetric large-area metasurfaces

Metalenses are composed of nanostructures for focusing light and have been widely explored in many exciting applications. However, their expanding dimensions pose simulation challenges. We propose a method to simulate metalenses in a timely manner using vectorial wave and ray tracing models. We sample the metalens’s radial phase gradient and locally approximate the phase profile by a linear phase response. Each sampling point is modeled as a binary blazed grating, employing the chosen nanostructure, to build a transfer function set. The metalens transmission or reflection is then obtained by applying the corresponding transfer function to the incoming field on the regions surrounding each sampling point. Fourier optics is used to calculate the scattered fields under arbitrary illumination for the vectorial wave method, and a Monte Carlo algorithm is used in the ray tracing formalism. We validated our method against finite-difference time domain simulations at 632 nm, and we were able to simulate metalenses larger than 3000 wavelengths in diameter on a personal computer.

Martins, Augusto (ORCID:0000000295546481)↗
DOE OSTI2017

Formal Solutions for Polarized Radiative Transfer. II. High-order Methods

When integrating the radiative transfer equation for polarized light, the necessity of high-order numerical methods is well known. In fact, well-performing high-order formal solvers enable higher accuracy and the use of coarser spatial grids. Aiming to provide a clear comparison between formal solvers, this work presents different high-order numerical schemes and applies the systematic analysis proposed by Janett et al., emphasizing their advantages and drawbacks in terms of order of accuracy, stability, and computational cost.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Sparse Bayesian mass mapping with uncertainties: hypothesis testing of structure

ABSTRACT A crucial aspect of mass mapping, via weak lensing, is quantification of the uncertainty introduced during the reconstruction process. Properly accounting for these errors has been largely ignored to date. We present a new method to reconstruct maximum a posteriori (MAP) convergence maps by formulating an unconstrained Bayesian inference problem with Laplace-type l1-norm sparsity-promoting priors, which we solve via convex optimization. Approaching mass mapping in this manner allows us to exploit recent developments in probability concentration theory to infer theoretically conservative uncertainties for our MAP reconstructions, without relying on assumptions of Gaussianity. For the first time, these methods allow us to perform hypothesis testing of structure, from which it is possible to distinguish between physical objects and artefacts of the reconstruction. Here, we present this new formalism, and demonstrate the method on simulations, before applying the developed formalism to two observational data sets of the Abell 520 cluster. Initial reconstructions of the Abell 520 catalogues reported the detection of an anomalous ‘dark core’ – an overdense region with no optical counterpart – which was taken to be evidence for self-interacting dark matter. In our Bayesian framework, it is found that neither Abell 520 data set can conclusively determine the physicality of such dark cores at $99{{\ \rm per\ cent}}$ confidence. However, in both cases the recovered MAP estimators are consistent with both sets of data.

Price, M. A.↗
DOE OSTI2025

Classical eikonal from Magnus expansion

In a classical scattering problem, the classical eikonal is defined as the generator of the canonical transformation that maps in-states to out-states. It can be regarded as the classical limit of the log of the quantum S-matrix. In a classical analog of the Born approximation in quantum mechanics, the classical eikonal admits an expansion in oriented tree graphs, where oriented edges denote retarded/advanced worldline propagators. The Magnus expansion, which takes the log of a time-ordered exponential integral, offers an efficient method to compute the coefficients of the tree graphs to all orders. We exploit a Hopf algebra structure behind the Magnus expansion to develop a fast algorithm which can compute the tree coefficients up to the 12th order (over half a million trees) in less than an hour. In a relativistic setting, our methods can be applied to the post-Minkowskian (PM) expansion for gravitational binaries in the worldline formalism. We demonstrate the methods by computing the 3PM eikonal and find agreement with previous results based on amplitude methods. Importantly, the Magnus expansion yields a finite eikonal, while the naïve eikonal based on the time-symmetric propagator is infrared-divergent from 3PM on.

Black Holes↗
DOE OSTI2018

An approach to structural analysis using Moore-Shannon network reliability

We develop a formalism for approaching many questions dealing with network structure. The formalism is based on Shannon-Moore network reliability and on the Birnbaum definition of importance that uses it. The methods we suggest based on this formalism apply to a wide variety of dynamics on very general inter- action networks. They are designed to answer specific questions about how network structure affects particular aspects of the dynamics. We first introduce the concepts that make up the formalism, explain basic methods of using these concepts, and demonstrate applications to problems such as edge ranking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗