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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

C 60 -induced Devil's Staircase transformation on a Pb/Si(111) wetting layer

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C 60 /Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C 60 /Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate of ~5 Pb atoms per C 60 . Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C 60 adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Hydrodynamics of operator spreading and quasiparticle diffusion in interacting integrable systems

In this work, we address the hydrodynamics of operator spreading in interacting integrable lattice models. In these models, operators spread through the ballistic propagation of quasiparticles, with an operator front whose velocity is locally set by the fastest quasiparticle velocity. In interacting integrable systems, this velocity depends on the density of the other quasiparticles, so equilibrium density fluctuations cause the front to follow a biased random walk, and therefore to broaden diffusively. Ballistic front propagation and diffusive front broadening are also generically present in nonintegrable systems in one dimension; thus, although the mechanisms for operator spreading are distinct in the two cases, these coarse-grained measures of the operator front do not distinguish between the two cases. We present an expression for the front-broadening rate; we explicitly derive this for a particular integrable model (the “Floquet-Fredrickson-Andersen” model), and argue on kinetic grounds that it should apply generally. In conclusion, our results elucidate the microscopic mechanism for diffusive corrections to ballistic transport in interacting integrable models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Primary fission fragment mass yields across the chart of nuclides

In this work, we have calculated a complete set of primary fission fragment mass yields, Y(A), for heavy nuclei across the chart of nuclides, including those of particular relevance to the rapid neutron capture process (r process) of nucleosynthesis. We assume that the nuclear shape dynamics are strongly damped, which allows for a description of the fission process via Brownian shape motion across nuclear potential-energy surfaces. The macroscopic energy of the potential was obtained with the Finite-Range Liquid-Drop Model (FRLDM), while the microscopic terms were extracted from the single-particle level spectra in the fissioning system by the Strutinsky procedure for the shell energies and the BCS treatment for the pairing energies. For each nucleus considered, the fission fragment mass yield, Y(A), is obtained from 50 000 to 500 000 random walks on the appropriate potential-energy surface. The full mass and charge yield, Y(Z,A), is then calculated by invoking the Wahl systematics. With this method, we have calculated a comprehensive set of fission-fragment yields from over 3800 nuclides bounded by 80 ≤ Z ≤ 130 and A ≤ 330; these yields are provided as an ASCII formatted database in the Supplemental Material. We compare our yields to known data and discuss general trends that emerge in low-energy fission yields across the chart of nuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Formation of transfermium elements in reactions with Pb 208

Within the Langevin framework, we investigate the dynamics of the fusion process for production of transfermium elements in reactions of Ca 48 , Ti 50 , Cr 54 , and Fe 58 with Pb 208 . After the reacting nuclei have made contact, the early dynamical stage is dominated by the dissipation of the initial radial kinetic energy, while the subsequent shape evolution is diffusive. The probability for surmounting the inner barrier and forming a compound system is obtained by simulating the evolution as a Metropolis random walk in a five-dimensional potential-energy landscape. Good agreement with the available data is obtained, especially for the maximal formation probability. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Calculated fission-fragment yield systematics in the region 74 <=Z <= 94 and 90 <=N <= 150

Background: In the seminal experiment by Schmidt et al . [Nucl. Phys. A 665 , 221 (2000)] in which fission-fragment charge distributions were obtained for 70 nuclides, asymmetric distributions were seen above nucleon number A ≈ 226 and symmetric ones below. Because asymmetric fission had often loosely been explained as a preference for the nucleus to always exploit the extra binding of fragments near ¹³²Sn it was assumed that all systems below A ≈ 226 would fission symmetrically because available isotopes do not have a proton-to-neutron Z/N ratio that allows division into fragments near ¹³²Sn. But the finding by Andreyev et al . [Phys. Rev. Lett. 105 , 252502 (2010)] did not conform to this expectation because the compound system ¹⁸⁰Hg was shown to fission asymmetrically. It was suggested that this was a new type of asymmetric fission, because no strong shell effects occur for any possible fragment division. Purpose: We calculate a reference database for fission-fragment mass yields for a large region of the nuclear chart comprising 987 nuclides. A particular aim is to establish whether ¹⁸⁰Hg is part of a contiguous region of asymmetric fission, and if so, its extent, or if not, in contrast to the actinides, there are scattered smaller groups of nuclei that fission asymmetrically in this area of the nuclear chart. Methods: We use the by now well benchmarked Brownian shape-motion method and perform random walks on the previously calculated five-dimensional potential-energy surfaces. The calculated shell corrections are damped out with energy according to a prescription developed earlier. Results: We have obtained a theoretical reference database of fission-fragment mass yields for 987 nuclides. These results show an extended region of asymmetric fission with approximate extension 74 ≤ Z ≤ 85 and 100 ≤ N ≤ 120. The calculated yields are highly variable. We show 20 representative plots of these variable features and summarize the main aspects of our results in terms of “nuclear-chart” plots showing calculated degrees of asymmetry versus N and Z. Conclusions: Experimental data in this region are rare: only ten or so yield distributions have been measured, some with very limited statistics. We agree with several measurements with higher statistics. Regions where there might be differences between our calculated results and measurements lie near the calculated transition line between symmetric and asymmetric fission. To draw more definite conclusions about the accuracy of the present implementation of the Brownian shape-motion approach in this region experimental data, with reliable statistics, for a fair number of suitably located additional nuclides are clearly needed. Because the nuclear potential-energy structure is so different in this region compared to the actinide region, additional experimental data together with fission theory studies that incorporate additional, dynamical aspects should provide much new insight.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation

A diffusion Monte Carlo algorithm is introduced that can determine the correct nodal structure of the wave function of a few-fermion system and its ground-state energy without an uncontrolled bias. This is achieved by confining signed random walkers to the points of a uniform infinite spatial grid, allowing them to meet and annihilate one another to establish the nodal structure without the fixed-node approximation. An imaginary-time propagator is derived rigorously from a discretized Hamiltonian, governing a non-Gaussian, sign-flipping, branching, and mutually annihilating random walk of particles. The accuracy of the resulting stochastic representations of a fermion wave function is limited only by the grid and imaginary-time resolutions and can be improved in a controlled manner. Here, the method is tested for a series of model problems including fermions in a harmonic trap as well as the He atom in its singlet or triplet ground state. For the latter case, the energies approach from above with increasing grid resolution and converge within 0.015 E h of the exact basis-set-limit value for the grid spacing of 0.08 a.u. with a statistical uncertainty of 10 –5 E h without an importance sampling or Jastrow factor.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Optimizing temperature distributions for training neural quantum states using parallel tempering

Parametrized artificial neural networks (ANNs) can be very expressive ansatzes for variational algorithms, reaching state-of-the-art energies on many quantum many-body Hamiltonians. Nevertheless, the training of the ANN can be slow and stymied by the presence of local minima in the parameter landscape. One approach to mitigate this issue is to use parallel tempering methods, and in this work, we focus on the role played by the temperature distribution of the parallel tempering replicas. Using an adaptive method that adjusts the temperatures in order to equate the exchange probability between neighboring replicas, we show that this temperature optimization can significantly increase the success rate of the variational algorithm with negligible computational cost by eliminating bottlenecks in the replicas' random walk. Furthermore, we demonstrate this using two different neural networks, a restricted Boltzmann machine and a feedforward network, which we use to study a toy problem based on a permutation invariant Hamiltonian with a pernicious local minimum and the 𝐽 1 −𝐽 2 model on a rectangular lattice.

Neural network simulations↗
DOE OSTI2019

Diffusive Escape of a Nanoparticle from a Porous Cavity

Narrow escape from confinement through a nano-channel is the critical step of complex transport processes including size exclusion-based separations, oil and gas extraction from the microporous subsurface environment, and RNA translocation through nuclear pore complex channels. While narrow escape has been studied using theoretical and computational methods, experimental quantification is rare because of the difficulty in confining a particle into a microscopic space through a nanoscale hole. In this paper, we studied narrow escape in the context of continuous nanoparticle diffusion within the liquid-filled void space of an ordered porous material. Specifically, we quantified the spatial dependence of nanoparticle motion and the sojourn times of individual particles in the interconnected confined cavities of a liquid-filled inverse opal film. We found that nanoparticle motion was inhibited near cavity walls and cavity escape was slower than predicted by existing theories and random-walk simulations. Here, a combined computational-experimental analysis indicated that translocation through a nano-channel is barrier-controlled rather than diffusion-controlled.

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

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4

We explore the microscopic mechanisms of ultralow lattice thermal conductivity ($\kappa_{l}$) in Tl$_{3}$VSe$_{4}$~by combining a first-principles density-functional theory (DFT) based framework of anharmonic lattice dynamics with the Peierls-Boltzmann transport equation (PBTE) for phonons. We include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature-dependent anharmonic renormalization of phonon energies arising from an unusually strong quartic anharmonicity in Tl$_{3}$VSe$_{4}$. In contrast to a recent report by Mukhopadhyay~\etal [\textcolor{blue}{Science 360, 1455 (2018)}] which suggested that a significant contribution to $\kappa_{l}$ arises from random walks among uncorrelated oscillators, we show that particle-like propagation of phonon excitations can successfully explain the experimentally observed ultralow $\kappa_{l}$. Our results are also supported by explicit calculations of the off-diagonal terms of the heat-current operator, which are found to be small and indicate that wave-like tunneling of heat-carrying vibrations is of minor importance. Our results (i) resolve the discrepancy between the theoretical and experimental $\kappa_{l}$, (ii) offer new insights into the minimum $\kappa_{l}$ achievable in \TlVSe, and (iii) highlight the importance of high-order anharmonicity in low-$\kappa_{l}$ systems. The methodology demonstrated here may be used to resolve the discrepancies between the experimentally measured and the theoretically calculated $\kappa_{l}$ in skutterides and perovskites, as well as to understand the glasslike $\kappa_{l}$ in complex crystals with strong anharmonicity, leading towards the goal of rational design of new materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Operator Lévy Flight: Light Cones in Chaotic Long-Range Interacting Systems

We argue that chaotic power-law interacting systems have emergent limits on information propagation, analogous to relativistic light cones, which depend on the spatial dimension d and the exponent α governing the decay of interactions. Using the dephasing nature of quantum chaos, we map the problem to a stochastic model with a known phase diagram. A linear light cone results for α ≥ $\textit{d}$ + 1/2. We also provide a Lévy flight (long-range random walk) interpretation of the results and show consistent numerical data for 1D long-range spin models with 200 sites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

Here, we use atomistic modeling to show that externally applied shear strain causes the lowest energy self-interstitial atom (SIA) structure in copper (Cu) to change from a <100>-type dumbbell to a <110>-type dumbbell. Concurrently, SIA migration switches from the 3-D random walk characteristic of <100>-type dumbbells to a 1-D mechanism analogous to that of crowdion SIAs. Furthermore, the relative energies of these two dumbbell structures as a function of strain are well predicted using elastic dipole tensors computed at zero strain, indicating that examination of these tensors may be used to assess the likelihood of strain-induced SIA structure transitions in other materials. Changes in lowest energy SIA structures and associated migration mechanisms stand to impact predictions of SIA behavior in irradiated solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructural and rheological training and memory of nanocolloidal soft glasses under cyclic shear

An intrinsic feature of disordered and out-of-equilibrium materials, such as glasses, is the dependence of their properties on their history. An important example is rheological memory, in which disordered solids obtain properties based on their deformation history. Here, in this study, we employ x-ray photon correlation spectroscopy with in situ rheometry to characterize memory formation in a nanocolloidal soft glass due to cyclic shear. During a cycle, particles undergo irreversible displacements composed of a combination of shear-induced diffusion and heterogeneous, residual strain fields. At lower shear amplitudes, the displacements resemble a random walk in which the directions in each cycle are independent of those in preceding cycles, while at high amplitude, the irreversible displacements in consecutive cycles become correlated. The magnitudes of the displacements decrease with each cycle before reaching a steady state where the microstructure has been trained to achieve enhanced reversibility even at shear amplitudes well above yielding and despite the presence of thermal fluctuations. At amplitudes below and near yielding, these decreases are monotonic, while well above yielding, they are nonmonotonic, suggesting evidence of shear banding. Accompanying this microstructural training are corresponding decreases in the dissipation during each cycle and the magnitude of the residual stress toward steady-state values. Memory of the training is revealed by measurements in which the amplitude of the shear is changed after steady state is reached. The magnitude of the particle displacements, as well as the dissipation and the change in residual stress, vary nonmonotonically with the new shear amplitude, having minima near the training amplitude, thereby revealing correlated microscopic and macroscopic signatures of memory.

Chen, Yihao [Johns Hopkins Univ., Baltimore, MD (U↗
DOE OSTI2026

Janus skyrmion: Interfacial quasiparticle with two-faced helicity

Janus particles are functional particles with at least two surfaces showing asymmetric properties. Here, we show at the interface between two magnetic regions with different antisymmetric exchange interactions, an alternative species of two-dimensional topological quasiparticles can emerge, in which different helicity structures can coexist. We name such an interfacial quasiparticle a “Janus skyrmion,” in analogy to the Janus particle. As the Janus skyrmion shows helicity asymmetry, its size could vary with both the in-plane and out-of-plane magnetic fields. A vertical spin current could drive the Janus skyrmion into one-dimensional motion along the interface without showing the skyrmion Hall effect, at a speed which depends on both the in-plane spin-polarization direction and current density. Thermal fluctuations could also lead to one-dimensional random walk of a Brownian Janus skyrmion. This work uncovers unique dynamics intrinsic to interfacial quasiparticles with exotic helicity, which may be realized in interface-engineered magnetic layers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Fokker-Planck Equation Governing the Distribution of Walkers in Auxiliary-Field Quantum Monte Carlo

Auxiliary-field quantum Monte Carlo (AFQMC) is typically formulated as an open-ended random walk in an overcomplete space of Slater determinants, implemented through a Langevin equation. However, the explicit form of the underlying Fokker-Planck equation governing the walker population distribution has remained unknown. Here, in this Letter, we derive the Fokker-Planck equation for AFQMC and propose a novel numerical scheme to solve it. The solution of the Fokker-Planck equation reveals the wave function actually sampled by the AFQMC algorithm. Interestingly, we find that even when the exact ground state is used as a guiding wave function in constrained path AFQMC, contrary to the common assumption, the wave function sampled by AFQMC is not exact. Beyond clarifying several fundamental aspects of AFQMC, the availability of a Fokker-Planck equation formulation opens new avenues for systematically improving its accuracy, which we outline in this Letter.

Monte Carlo methods↗
DOE OSTI2020

Sub-Degree-Per-Hour MEMS Gyroscope for Measurement While Drilling at 300°C

The orientation module of MWD tool offers the critical drill bit orientation information, including azimuth, inclination and toolface in order to control the path of wellbore. Although high end navigation grade gyroscope can meet the accuracy requirement for azimuth finding, the requirements of cost, size and reliability under harsh environment have largely limited the deployment of gyroscopes in MWD tools. To overcome these constraints, GE Research has developed a low cost, MEMS based Multi-Ring Gyroscope (MRG) capable of azimuth-seeking in MWD applications at 300°C. The MRG prototype has been demonstrated to achieve angular random walk (ARW) better than 0.003 deg/rt(hr) and bias instability of 0.01 deg/hr, capable of meeting azimuth finding accuracy better than 0.25 deg. It has further been tested to remain fully operational at 300 °C.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Risk-Aware Measurement Synchronization and Recovery for DSSE With Heterogeneous Data Sources

Power distribution systems are increasingly integrating heterogeneous sensors with varying data reporting rates and types, which pose challenges to achieving observability at the desired temporal resolution of distribution system state estimation (DSSE). Multisensor failures caused by extreme events exacerbate these issues, introducing substantial uncertainties into DSSE. This article proposes a novel solution to these challenges by ensuring high-resolution system observability despite heterogeneous data sources and multisensor failures. First, a deep learning architecture combining long short-term memory (LSTM) and graph convolutional network (GCN) is employed to synchronize meters with different reporting rates, aiming to achieve system observability. A random-walk-model-based approach is introduced to generate pseudo-measurements while properly characterizing their uncertainties under multisensor failures. Finally, a disaster-risk-informed observability metric (RiOM) is defined to quantify the uncertainty associated with state estimation results. The proposed framework offers deeper insights into the system observability on the fly compared with conventional analysis. The effectiveness of the framework is demonstrated on an IEEE standard test case and a large-scale real-world distribution feeder in mid-Minnesota in the U.S.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

SU-E-J-115: Using Markov Chain Modeling to Elucidate Patterns in Breast Cancer Metastasis Over Time and Space

Purpose: Traditionally, breast cancer metastasis is described as a process wherein cancer cells spread from the breast to multiple organ systems via hematogenous and lymphatic routes. Mapping organ specific patterns of cancer spread over time is essential to understanding metastatic progression. In order to better predict sites of metastases, here we demonstrate modeling of the patterned migration of metastasis. Methods: We reviewed the clinical history of 453 breast cancer patients from Memorial Sloan Kettering Cancer Center who were non-metastatic at diagnosis but developed metastasis over time. We used the variables of organ site of metastases as well as time to create a Markov chain model of metastasis. We illustrate the probabilities of metastasis occurring at a given anatomic site together with the probability of spread to additional sites. Results: Based on the clinical histories of 453 breast cancer patients who developed metastasis, we have learned (i) how to create the Markov transition matrix governing the probabilities of cancer progression from site to site; (ii) how to create a systemic network diagram governing disease progression modeled as a random walk on a directed graph; (iii) how to classify metastatic sites as ‘sponges’ that tend to only receive cancer cells or ‘spreaders’ that receive and release them; (iv) how to model the time-scales of disease progression as a Weibull probability distribution function; (v) how to perform Monte Carlo simulations of disease progression; and (vi) how to interpret disease progression as an entropy-increasing stochastic process. Conclusion: Based on our modeling, metastatic spread may follow predictable pathways. Mapping metastasis not simply by organ site, but by function as either a ‘spreader’ or ‘sponge’ fundamentally reframes our understanding of metastatic processes. This model serves as a novel platform from which we may integrate the evolving genomic landscape that drives cancer metastasis. PS-OC Trans-Network Project Grant Award for “Data Assimilation and ensemble statistical forecasting methods applied to the MSKCC longitudinal metastatic breast cancer cohort.”.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

The SprayList: a scalable relaxed priority queue

High-performance concurrent priority queues are essential for applications such as task scheduling and discrete event simulation. Unfortunately, even the best performing implementations do not scale past a number of threads in the single digits. This is because of the sequential bottleneck in accessing the elements at the head of the queue in order to perform a DeleteMin operation. In this paper, we present the SprayList, a scalable priority queue with relaxed ordering semantics. Starting from a non-blocking SkipList, the main innovation behind our design is that the DeleteMin operations avoid a sequential bottleneck by ``spraying'' themselves onto the head of the SkipList list in a coordinated fashion. The spraying is implemented using a carefully designed random walk, so that DeleteMin returns an element among the first O(p log^3 p) in the list, with high probability, where p is the number of threads. We prove that the running time of a DeleteMin operation is O(log^3 p), with high probability, independent of the size of the list. Our experiments show that the relaxed semantics allow the data structure to scale for high thread counts, comparable to a classic unordered SkipList. As a result, we observe that, for reasonably parallel workloads, the scalability benefits of relaxation considerably outweigh the additional work due to out-of-order execution.

97 MATHEMATICS AND COMPUTING↗