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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 649 records · Page 36
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DOE OSTI2016

Monte Carlo study of non-diffusive relaxation of a transient thermal grating in thin membranes

In this paper, the impact of boundary scattering on non-diffusive thermal relaxation of a transient grating in thin membranes is rigorously analyzed using the multidimensional phonon Boltzmann equation. The gray Boltzmann simulation results indicate that approximating models derived from previously reported one-dimensional relaxation model and Fuchs-Sondheimer model fail to describe the thermal relaxation of membranes with thickness comparable with phonon mean free path. Effective thermal conductivities from spectral Boltzmann simulations free of any fitting parameters are shown to agree reasonably well with experimental results. These findings are important for improving our fundamental understanding of non-diffusive thermal transport in membranes and other nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Combined fluorescence and phosphorescence lifetime imaging

We present a lifetime imaging technique that simultaneously records the fluorescence and phosphorescence lifetime images in confocal laser scanning systems. It is based on modulating a high-frequency pulsed laser synchronously with the pixel clock of the scanner, and recording the fluorescence and phosphorescence signals by multidimensional time-correlated single photon counting board. We demonstrate our technique on the recording of the fluorescence/phosphorescence lifetime images of human embryonic kidney cells at different environmental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Hybrid finite element and Brownian dynamics method for charged particles

Diffusion is often the rate-determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. A previous study introduced a new hybrid diffusion method that couples the strengths of each of these two methods, but was limited by the lack of interactions among the particles; the force on each particle had to be from an external field. This study further develops the method to allow charged particles. The method is derived for a general multidimensional system and is presented using a basic test case for a one-dimensional linear system with one charged species and a radially symmetric system with three charged species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Reaction rates and kinetic isotope effects of H{sub 2} + OH → H{sub 2}O + H

We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized multidimensional tunneling were applied using a fitted potential energy surface [J. Chen et al., J. Chem. Phys. 138, 154301 (2013)]. All possible protium/deuterium isotopologues were considered. Atom tunneling increases at about 250 K (200 K for deuterium transfer). Even at 50 K the rate constants of all isotopologues remain in the interval 4 ⋅ 10{sup −20} to 4 ⋅ 10{sup −17} cm{sup 3} s{sup −1}, demonstrating that even deuterated versions of the title reaction are possibly relevant to astrochemical processes in molecular clouds. The transferred hydrogen atom dominates the kinetic isotope effect at all temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Solving global optimization problems on GPU cluster

The paper contains the results of investigation of a parallel global optimization algorithm combined with a dimension reduction scheme. This allows solving multidimensional problems by means of reducing to data-independent subproblems with smaller dimension solved in parallel. The new element implemented in the research consists in using several graphic accelerators at different computing nodes. The paper also includes results of solving problems of well-known multiextremal test class GKLS on Lobachevsky supercomputer using tens of thousands of GPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Understanding the effects of laser imprint on plastic-target implosions on OMEGA

Understanding the effects of laser imprint on target performance is critical to the success of direct-drive inertial confinement fusion. Directly measuring the disruption caused by laser imprints to the imploding shell and hot-spot formation, in comparison with multidimensional radiation–hydrodynamic simulations, can provide a clear picture of how laser nonuniformities cause target performance to degrade. With the recently developed x-ray self-emission imaging technique and the state-of-the-art physics models recently implemented in the two-dimensional hydrocode DRACO , a systematic study of laser-imprint effects on warm target implosions on OMEGA has been performed using both experimental results and simulations. By varying the laser-picket intensity, the imploding shells were set at different adiabats (from α = 2 to α = 6). As the shell adiabats decreased, it was observed that (1) the measured shell thickness at the time the hot spot lit up became larger than the uniform one-dimensional (1-D) predictions; (2) the hot-spot core emitted earlier than the corresponding 1-D predictions; (3) the measured neutron yield first increased then decreased as the shell adiabat α was reduced; and (4) the hot-spot size reduced as α decreased for cases where SSD (smoothing by spectral dispersion) was on but became larger for low-α shots in cases where SSD was off. Most of these experimental observations are well reproduced by DRACO simulations with laser imprints including modes up to λ max = 200. In addition, these studies identify the importance of laser imprint as the major source of degrading target performance for OMEGA implosions of adiabat α ≤ 3. Mitigating laser imprints is required to improve low-α target performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

A generalized plasma dispersion function for electron damping in tokamak plasmas

Radio frequency wave propagation in finite temperature, magnetized plasmas exhibits a wide range of physics phenomena. The plasma response is nonlocal in space and time, and numerous modes are possible with the potential for mode conversions and transformations. Additionally, diffraction effects are important due to finite wavelength and finite-size wave launchers. Multidimensional simulations are required to describe these phenomena, but even with this complexity, the fundamental plasma response is assumed to be the uniform plasma response with the assumption that the local plasma current for a Fourier mode can be described by the Stix conductivity. But, for plasmas with non-uniform magnetic fields, the wave vector itself is nonlocal. When resolved into components perpendicular (k ) and parallel (k ||) to the magnetic field, locality of the parallel component can easily be violated when the wavelength is large. The impact of this inconsistency is that estimates of the wave damping can be incorrect (typically low) due to unresolved resonances. For the case of ion cyclotron damping, this issue has already been addressed by including the effect of parallel magnetic field gradients. In this case, a modified plasma response (Z function) allows resonance broadening even when k || = 0, and this improves the convergence and accuracy of wave simulations. In our paper, we extend this formalism to include electron damping and find improved convergence and accuracy for parameters where electron damping is dominant, such as high harmonic fast wave heating in the NSTX-U tokamak, and helicon wave launch for off-axis current drive in the DIII-D tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Are continuum predictions of clustering chaotic?

Gas-solid multiphase flows are prone to develop an instability known as clustering. Two-fluid models, which treat the particulate phase as a continuum, are known to reproduce the qualitative features of this instability, producing highly-dynamic, spatiotemporal patterns. However, it is unknown whether such simulations are truly aperiodic or a type of complex periodic behavior. By showing that the system possesses a sensitive dependence on initial conditions and a positive largest Lyapunov exponent, λ 1 ≈1/τ, we provide a tentative answer: continuum predictions of clustering are chaotic. We further demonstrate that the chaotic behavior is dimensionally dependent, a conclusion which unifies previous results and strongly suggests that the chaotic behavior is not a direct consequence of the fundamental kinematic instability, but requires a secondary (inherently multidimensional) instability. Granular matter is a collection of discrete, interacting solid particles which, like classic (molecular) matter, can be generally classified into one of three states:1 (i) under static conditions granular heaps or piles can sustain gravity-induced stress and behave like a solid; (ii) dense granular flows characterized by enduring and multi-particle contacts behave similarly to a fluid; and (iii) rapid granular flows characterized by instantaneous contacts described as a granular gas. However, it is worth noting that all three granular states are only superficially similar to their molecular counterparts due to the dissipative nature of particle-particle contacts (inelasticity, friction, etc.). In industrial operations, rapid (collision-dominated) granular flows are often encountered in devices in which the particles are fluidized by a gas; such gas-solid flows are the focus of this work. Rapid gas-solid flows are prone to an instability termed clustering in which particles tend to form spatially inhomogeneous patterns of high and low concentrations. Continuum or two-fluid models (TFM) have long been known to be able to predict the qualitative nature of the clustering instability and more recent quantitative assessments have also shown promising results. However, it is yet unknown whether or not such predictions are chaotic. We take a first step in answering this question by simulating fluidization in an unbounded domain and calculating a positive largest Lyapunov exponent (LLE), thereby indicating that continuum predictions of clustering are in fact chaotic. Further, we show that chaotic behavior may be reduced to periodic behavior by constraining the dimensionality of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A coherent discrete variable representation method on a sphere

Here, the coherent discrete variable representation (ZDVR) has been extended for construct- ing a multidimensional potential-optimized DVR basis on a sphere. In order to deal with the non-constant Jacobian in spherical angles, two direct product primitive basis methods are proposed so that the original ZDVR technique can be properly implemented. The method has been demonstrated by computing the lowest states of a two dimensional (2D) vibrational model. Results show that the extended ZDVR method gives accurate eigenval- ues and exponential convergence with increasing ZDVR basis size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Vibrational analysis of methyl cation—Rare gas atom complexes: CH + 3 —Rg (Rg = He, Ne, Ar, Kr)

The vibrational spectra of simple CH + 3 —Rg (Rg = He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction theory relying on multidimensional potential energy surfaces (PESs) obtained from explicitly correlated coupled cluster calculations, CCSD(T)-F12a. In agreement with experimental results, the series of rare gas atoms leads to rather unsystematic results and indicates huge zero point vibrational energy effects for the helium complex. In order to study these sensitive complexes more consistently, we also introduce configuration averaged vibrational self-consistent field theory, which is a generalization of standard vibrational self-consistent field theory to several configurations. The vibrational spectra of the complexes are compared to that of the methyl cation, for which corrections due to scalar-relativistic effects, high-order coupled-cluster terms, e.g., quadruple excitations, and core-valence correlation have explicitly been accounted for. The occurrence of tunneling splittings for the vibrational ground-state of CH + 3 —He has been investigated on the basis of semiclassical instanton theory. Furthermore these calculations and a direct comparison of the energy profiles along the intrinsic reaction coordinates with that of the hydronium cation, H 3 O + , suggest that tunneling effects for vibrationally excited states should be very small.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Linear response of a Hall magnetic drift wave for verification of Hall MHD algorithms

Numerical implementations of Hall magnetohydrodynamics (Hall MHD) can be challenging due to the nonlinear multidimensional nature of the Hall term. Here, a model problem is presented that couples the hydrodynamic motion of the plasma to Hall MHD evolution of the magnetic field. The Hall MHD equations are linearized about unperturbed solutions in both cylindrical and Cartesian coordinates in two dimensions. The magnetic field is assumed to lie in the ignorable direction, and the linear response about the unperturbed solution is considered. The resulting ordinary differential equation is used to numerically compute the eigenfunctions and eigenfrequencies of the mode. The resulting eigenfunctions do not make the local wave approximation but are instead global solutions that depend on the spatial dependence of the unperturbed Alfvén speed. Hall MHD simulations are then performed in the Ares multiphysics code and shown to agree with the predicted phase velocities of the wave, and the simulated solutions are shown to numerically converge to the semianalytic modes. By varying the background density of the plasma (and correspondingly, the ion inertial length), the importance of Hall physics can be varied. This allows the test problem to transition from the classical MHD limit to the extreme Hall MHD limit. Furthermore, this problem is a useful tool for the verification of Hall MHD routines implemented in various codes, and the robustness of a routine can be tested in regimes in which Hall physics is dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Integrated edge-to-exascale workflow for real-time steering in neutron scattering experiments

We introduce a computational framework that integrates artificial intelligence (AI), machine learning, and high-performance computing to enable real-time steering of neutron scattering experiments using an edge-to-exascale workflow. Focusing on time-of-flight neutron event data at the Spallation Neutron Source, our approach combines temporal processing of four-dimensional neutron event data with predictive modeling for multidimensional crystallography. At the core of this workflow is the Temporal Fusion Transformer model, which provides voxel-level precision in predicting 3D neutron scattering patterns. The system incorporates edge computing for rapid data preprocessing and exascale computing via the Frontier supercomputer for large-scale AI model training, enabling adaptive, data-driven decisions during experiments. This framework optimizes neutron beam time, improves experimental accuracy, and lays the foundation for automation in neutron scattering. Although real-time experiment steering is still in the proof-of-concept stage, the demonstrated potential of this system offers a substantial reduction in data processing time from hours to minutes via distributed training, and significant improvements in model accuracy, setting the stage for widespread adoption across neutron scattering facilities and more efficient exploration of complex material systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multichannel dynamics in the OH+ n -butane reaction revealed by crossed-beam slice imaging and quasiclassical trajectory calculations

Multidimensional reactions present various channels that can exhibit very different dynamics and give products of varying subsequent reactivity. Here, we present a combination of experiment and theory to reveal the dynamics of hydrogen abstraction by OH radical at primary and secondary sites in n-butane at a collision energy of 8 kcal/mol. Crossed molecular beam slice imaging experiments unequivocally probe the secondary abstraction channel showing backward angular distributions with mild energy release to product translation, which are accurately captured by trajectory calculations using a specific-reaction-parameter Hamiltonian. Additionally, experiments containing both reaction channels indicate a less marked backward character in the angular distribution, whose origin is shown by trajectory calculations to appear as an evolution toward more sideways scattering from the secondary to primary channel. While the two channels have markedly different angular distributions, their energy release is largely comparable, showing ample energy release into the water product. The synergistic combination of crossed-beam imaging and trajectories opens the door to detailed reaction-dynamics studies of chemical reactions with ever-increasing complexity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Method of information entropy for convergence assessment of molecular dynamics simulations

The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. Here, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H 5 O 2 + and Eigen H 9 O 4 + ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure–spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm –1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. In conclusion, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.

Shen, Tong (ORCID:0000000206292468)↗
DOE OSTI2021

Multimode two-dimensional vibronic spectroscopy. I. Orientational response and polarization-selectivity

Two-dimensional Electronic–Vibrational (2D EV) spectroscopy and two-dimensional Vibrational–Electronic (2D VE) spectroscopy are among the newest additions to the coherent multidimensional spectroscopy toolbox, and they are directly sensitive to vibronic couplings. In this first of two papers, the complete orientational response functions are developed for a model system consisting of two coupled anharmonic oscillators and two electronic states in order to simulate polarization-selective 2D EV and 2D VE spectra with arbitrary combinations of linearly polarized electric fields. Here, we propose analytical methods to isolate desired signals within complicated spectra and to extract the relative orientation between vibrational and vibronic dipole moments of the model system using combinations of polarization-selective 2D EV and 2D VE spectral features. Time-dependent peak amplitudes of coherence peaks are also discussed as means for isolating desired signals within the time-domain. This paper serves as a field guide for using polarization-selective 2D EV and 2D VE spectroscopies to map coupled vibronic coordinates on the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗