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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Binding kinetics of harmonically confined random walkers

Diffusion-mediated binding of molecules under the influence of discrete spatially confining potentials is a commonly encountered scenario in systems subjected to explicit fields or implicit fields arising from tethering restraints. Here, in this work, we derive analytical expressions for the mean binding time of two random walkers geometrically confined by means of two harmonic potentials in one- and two-dimensional systems, which show excellent agreement with Brownian dynamics simulations. As a demonstration of its utility, we use this theory to maximize the communication speed in existing DNA walkers, obtaining quantitative agreement with previously reported experimental findings. The analytical expressions derived in this paper are broadly applicable to diverse systems, providing ways to characterize communication processes and optimize the rate of signal propagation for sensing and computing applications at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurement of the longitudinal flow-plane decorrelation using multiplane cumulants in $\sqrt{s_{NN}}$ = 200 GeV Au+Au, Ru+Ru, and Zr+Zr collisions

Measurements of the variation of anisotropic flow-plane angles (𝛹 𝑛 ) with rapidity, commonly known as the flow-plane decorrelation, provide important insights into the initial conditions of the matter produced in heavy-ion collisions. Here, in this paper, using data collected by the STAR experiment, we report the first measurement of the four-plane correlator observable 𝑇 𝑛 ⁡{𝑏⁢𝑎;𝑑⁢𝑐}=⟨⟨sin⁡[𝑛⁢(𝛹$^𝑏_𝑛$ − 𝛹$^𝑎_𝑛$)]⁢sin⁡[𝑛⁢(𝛹$^𝑑_𝑛$ − 𝛹$^𝑐_𝑛$)]⟩⟩, where superscripts 𝑎, 𝑏, 𝑐, and 𝑑 denote sequential pseudorapidity (𝜂) regions with 𝑎 corresponding to the most backward region, 𝑏 and 𝑐 close to mid-rapidity with 𝜂 𝑏 < 0 and 𝜂 𝑐 > 0, and 𝑑 being the most forward. The measurement is performed for the elliptic and triangular flow (i.e.~𝑛 = 2 and 3) in Au+Au and isobar (Ru+Ru, Zr+Zr) collisions at $\sqrt{s_{NN}}$=200~GeV. The goal of calculating the correlation of the flow-plane angle variations from backward to mid-central, and from mid-central to forward regions, is to probe the systematic variation of flow angle over a wide 𝜂 range. In mid-central collisions (10−30% centrality), we find 𝑇 2 ⁡{𝑏⁢𝑎;𝑑⁢𝑐} =−0.004 ±0.001⁢(s⁢t⁢a⁢t) ±0.002⁢(s⁢y⁢s⁢t) independent of the collision system. Such a small value of 𝑇 2 favors a random-walk'' variation of the flow-plane angles, where the rapidity correlation length is smaller than the entire region under study. These measurements provide new information on the decorrelation patterns in the system and offer a quantitative estimate of possible systematic variations in anisotropic flow angles such astwist’’ between forward and backward regions. This opens new opportunities for understanding the three-dimensional structure and the time evolution of the quark-gluon plasma created in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A Machine Learning-Based Vulnerability Analysis for Cascading Failures of Integrated Power-Gas Systems

This article proposes a cascading failure simulation (CFS) method and a hybrid machine learning method for vulnerability analysis of integrated power-gas systems (IPGSs). The CFS method is designed to study the propagating process of cascading failures between the two systems, generating data for machine learning with initial states randomly sampled. The proposed method considers generator and gas well ramping, transmission line and gas pipeline tripping, island issue handling and load shedding strategies. Then, a hybrid machine learning model with a combined random forest (RF) classification and regression algorithms is proposed to investigate the impact of random initial states on the vulnerability metrics of IPGSs. Extensive case studies are carried out on three test IPGSs to verify the proposed models and algorithms. Simulation results show that the proposed models and algorithms can achieve high accuracy for the vulnerability analysis of IPGSs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

ORNL_AISD_NiPt_108atoms

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for crystal structures with 108 atoms with 1,900 configurations. The data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system 'MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001' [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in a compressed zipped folders atoms108.zip. The zipped folder contains the data structured in the following way: - Ni_ground_state.cfg --> atomic configuration for the pure nickel - Pt_ground_state.cfg --> atomic configuration for the pure platinum - Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder - Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms108.zip is 66,132. This dataset is an extension to the dataset ORNL_AISD_NiPt [5] that has been previously released with crystal structures of 256 atoms, 864 atoms, and 2,048 atoms, with the same methodology for data collection. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and Büchner, Bernd and Klingeler, Rüdiger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D [5] M. Karabin, M. Lupo Pasini, and M. Eisenbach. ORNL_AISD_NiPt. United States: N. p., 2023. Web. doi:10.13139/OLCF/1958172.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Adjoints and Low-rank Covariance Representation

Quantitative measures of the uncertainty of Earth System estimates can be as important as the estimates themselves. Second moments of estimation errors are described by the covariance matrix, whose direct calculation is impractical when the number of degrees of freedom of the system state is large. Ensemble and reduced-state approaches to prediction and data assimilation replace full estimation error covariance matrices by low-rank approximations. The appropriateness of such approximations depends on the spectrum of the full error covariance matrix, whose calculation is also often impractical. Here we examine the situation where the error covariance is a linear transformation of a forcing error covariance. We use operator norms and adjoints to relate the appropriateness of low-rank representations to the conditioning of this transformation. The analysis is used to investigate low-rank representations of the steady-state response to random forcing of an idealized discrete-time dynamical system.

Tippett, Michael K.↗
DOE OSTI2021

Hoobas: A highly object-oriented builder for molecular dynamics

Polydispersity and random sequences are ubiquitous features of polymers, and molecular dynamics simulations can help elucidate the impact of disorder in polymer systems. However, currently available packages for building polymer topologies do not enable the user to include randomness in a straightforward fashion. Here, we introduce Hoobas, a molecular builder package that easily handles polydispersity using a prototype-builder design pattern. This enables fast and easy building of systems comprised of thousands of distinct objects. It is written in the Python programming language, which ensures compatibility with a wide range of molecular dynamics packages and tools, as well as easy integration into most workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Self-similar mesocrystals form via interface-driven nucleation and assembly

Crystallization by particle attachment (CPA) is a frequently occurring mechanism of colloidal crystallization that results in hierarchical morphologies. CPA has been exploited to create nanomaterials with unusual properties and is implicated in the development of complex mineral textures. Oriented attachment–a form of CPA in which particles align along specific crystallographic directions–produces mesocrystals that diffract as single crystals do, although the constituent particles are still discernible. The conventional view of CPA is that nucleation provides a supply of particles that aggregate via Brownian motion biased by attractive interparticle potentials. However, mesocrystals often exhibit regular morphologies and uniform sizes. Although many crystal systems form mesocrystals and individual attachment events have been directly visualized10, how random attachment events lead to well defined, self-similar morphologies remains unknown, as does the role of surface-bound ligands, which are ubiquitous in nanoparticle systems. Attempts to understand mesocrystal formation are further complicated in many systems by the presence of precursor nanoparticles with a phase distinct from that of the bulk. Some studies propose that such particles convert before attachment, whereas others attribute conversion to the attachment process itself and yet others conclude that transformation occurs after the mesocrystals exceed a characteristic size. Here we investigate mesocrystal formation by iron oxides, which are important colloidal phases in natural environments and classic examples of systems forming ubiquitous precursor phases and undergoing CPA accompanied by phase transformations. Combining in situ transmission electron microscopy (TEM) at 80 degrees Celsius with ‘freeze-and-look’ TEM, we tracked the formation of haematite (Hm) mesocrystals in the presence of oxalate (Ox), which is abundant in soils, where iron oxides are common. In this work, we find that isolated Hm particles rarely appear, but once formed, interfacial gradients at the Ox-covered surfaces drive Hm particles to nucleate repeatedly about two nanometres from the surfaces, to which they then attach, thereby generating mesocrystals. Comparison to natural and synthetic systems suggests that interface-driven pathways are widespread.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Confinement, reduced entanglement, and spin-glass order in a random quantum spin-ice model

In this work, we study an effective spin model derived perturbatively from a random transverse-field Ising model on the pyrochlore lattice. The model consists of spin configurations on the pyrochlore lattice, restricted to the spin-ice subspace, with spins interacting with random Ising exchange couplings as well as ring exchanges along the hexagons of the lattice. This model is studied by exact diagonalization up to N=64 site systems. Furthermore, we calculate spin-glass correlation functions and local entanglement entropy S T between spins in a single tetrahedron and the rest of the system. We find that the model undergoes two phase transitions. At weak randomness the model is in a quantum spin-ice phase where S T =ln 6. Increasing randomness, at low transverse fields, first leads to a frozen phase, with long-range spin-glass order and S T =ln 2 corresponding to the Cat states associated with Ising order. Further increase in randomness leads to a random resonating-hexagon phase with a frozen backbone of spins and a broad distribution of entanglement entropies. The implications of these studies for non-Kramers rare-earth pyrochlores are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Digital simulation of dynamic processes in radiometer systems

The development and application of several computer programs for simulating different classes of microwave radiometers are described. The programs are dynamic in nature, and they may be used to determine the instantaneous behavior of system variables as a function of time. Some of the programs employ random variable models in the simulations so that the statistical nature of the results may be investigated. The programs have been developed to utilize either the Continuous System Modeling Program or the Advanced Continuous System Language. The validity of most of the programs was investigated using statistical tests, and the results show excellent correlation with theoretical predictions. The programs are currently being used in the investigation of new design techniques for microwave radiometers.

Stanley, W. D.↗
NASA NTRS1981

Multiobjective insensitive design of airplane control systems with uncertain parameters

A multiobjective computer-aided design algorithm has been developed which minimizes the sensitivity of the design objectives to uncertainties in system parameters. The more important uncertain parameters are described by a gaussian random vector with known covariance matrix, and a vector sensitivity objective function is defined as the probabilities that the design objectives will violate specified requirements constraints. Control system parameters are found which minimize the sensitivity vector in a Pareto-optimal sense, using constrained minimization algorithms. Example results are shown for lateral stability augmentation system (SAS) design for three Shuttle flight conditions.

Schy, A. A.↗
NASA NTRS2010

High-Intensity Radiated Field Fault-Injection Experiment for a Fault-Tolerant Distributed Communication System

Safety-critical distributed flight control systems require robustness in the presence of faults. In general, these systems consist of a number of input/output (I/O) and computation nodes interacting through a fault-tolerant data communication system. The communication system transfers sensor data and control commands and can handle most faults under typical operating conditions. However, the performance of the closed-loop system can be adversely affected as a result of operating in harsh environments. In particular, High-Intensity Radiated Field (HIRF) environments have the potential to cause random fault manifestations in individual avionic components and to generate simultaneous system-wide communication faults that overwhelm existing fault management mechanisms. This paper presents the design of an experiment conducted at the NASA Langley Research Center's HIRF Laboratory to statistically characterize the faults that a HIRF environment can trigger on a single node of a distributed flight control system.

Yates, Amy M.↗
NASA NTRS1994

Comets, impacts, and atmospheres

Studies of element abundances and values of D/H in the atmospheres of the giant planets and Titan have emphasized the important role of icy planetesimals in the formation of these bodies. In these atmospheres, C/H and D/H increase as the relative masses of the 'cores' of the planets increase. N/H appears to deviate from this trend in an interesting way. In the inner solar system, the traditional approach of using carbonaceous chondrites as the source of planetary volatiles is in serious trouble because of the depletion of xenon and the unusual pattern of xenon isotopes found in the atmospheres of Earth and Mars, and because of the solar-type abundance ratios of argon, krypton and xenon and the large amounts of neon and argon on Venus. Recent studies of elemental abundances in comets, especially P/Halley, coupled with laboratory studies of the trapping of gas in ice formed at low temperatures by A. Bar-Nun et al. provide a consistent interpretation of all of these results. This interpretation emphasizes the fundamental importance of icy planetesimals (comets) and the randomness of early impacts in the formation of planetary systems. Cometary delivery by itself will not explain the noble gas abundances on the inner planets. There is good evidence for at least one additional source, which presumably consists of the rocky material making up the bulk of the planets. The existence of this rocky reservoir is manifested in the nucleogenic isotopes and in the neon which is found in all these atmospheres and is also present in the Earth's mantle. This neon may well be a relic of the planets' earliest, accretional atmospheres.

Owen, Tobias↗
NASA NTRS1996

Microgravity Turbulent Gas-Jet Diffusion Flames

A gas-jet diffusion flame is similar to the flame on a Bunsen burner, where a gaseous fuel (e.g., propane) flows from a nozzle into an oxygen-containing atmosphere (e.g., air). The difference is that a Bunsen burner allows for (partial) premixing of the fuel and the air, whereas a diffusion flame is not premixed and gets its oxygen (principally) by diffusion from the atmosphere around the flame. Simple gas-jet diffusion flames are often used for combustion studies because they embody the mechanisms operating in accidental fires and in practical combustion systems. However, most practical combustion is turbulent (i.e., with random flow vortices), which enhances the fuel/air mixing. These turbulent flames are not well understood because their random and transient nature complicates analysis. Normal gravity studies of turbulence in gas-jet diffusion flames can be impeded by buoyancy-induced instabilities. These gravitycaused instabilities, which are evident in the flickering of a candle flame in normal gravity, interfere with the study of turbulent gas-jet diffusion flames. By conducting experiments in microgravity, where buoyant instabilities are avoided, we at the NASA Lewis Research Center hope to improve our understanding of turbulent combustion. Ultimately, this could lead to improvements in combustor design, yielding higher efficiency and lower pollutant emissions. Gas-jet diffusion flames are often researched as model flames, because they embody mechanisms operating in both accidental fires and practical combustion systems (see the first figure). In normal gravity laboratory research, buoyant air flows, which are often negligible in practical situations, dominate the heat and mass transfer processes. Microgravity research studies, however, are not constrained by buoyant air flows, and new, unique information on the behavior of gas-jet diffusion flames has been obtained.

Source record↗
NASA NTRS1993

Spacecraft Radio Scintillation and Solar System Exploration

When a wave propagates through a turbulent medium, scattering by the random refractive index inhomogeneities can lead to a wide variety of phenomena that have been the subject of extensive study. The observed scattering effects include amplitude or intensity scintillation, phase scintillation, angular broadening, and spectral broadening, among others. In this paper, I will refer to these scattering effects collectively as scintillation. Although the most familiar example is probably the twinkling of stars (light wave intensity scintillation by turbulence in the Earth's atmosphere), scintillation has been encountered and investigated in such diverse fields as ionospheric physics, oceanography, radio astronomy, and radio and optical communications. Ever since planetary spacecraft began exploring the solar system, scintillation has appeared during the propagation of spacecraft radio signals through planetary atmospheres, planetary ionospheres, and the solar wind. Early studies of these phenomena were motivated by the potential adverse effects on communications and navigation, and on experiments that use the radio link to conduct scientific investigations. Examples of the latter are radio occultation measurements (described below) of planetary atmospheres to deduce temperature profiles, and the search for gravitational waves. However,these concerns soon gave way to the emergence of spacecraft radio scintillation as a new scientific tool for exploring small-scale dynamics in planetary atmospheres and structure in the solar wind, complementing in situ and other remote sensing spacecraft measurements, as well as scintillation measurements using natural (celestial) radio sources. The purpose of this paper is to briefly describe and review the solar system spacecraft radio scintillation observations, to summarize the salient features of wave propagation analyses employed in interpreting them, to underscore the unique remote sensing capabilities and scientific relevance of the scintillation measurements, and to highlight some of the scientific results obtained to date. Special emphasis is placed on comparing the remote sensing features of planetary and terrestrial scintillation measurements, and on contrasting spacecraft and natural radio source scintillation measurements. I will first discuss planetary atmospheres and ionospheres, and then the solar wind.

Woo, Richard↗
NASA NTRS1993

Optical communications and a comparison of optical technologies for a high data rate return link from Mars

The important principles of direct- and heterodyne-detection optical free-space communications are reviewed. Signal-to-noise-ratio (SNR) and bit-error-rate (BER) expressions are derived for both the direct-detection and heterodyne-detection optical receivers. For the heterodyne system, performance degradation resulting from received-signal and local oscillator-beam misalignment and laser phase noise is analyzed. Determination of interfering background power from local and extended background sources is discussed. The BER performance of direct- and heterodyne-detection optical links in the presence of Rayleigh-distributed random pointing and tracking errors is described. Finally, several optical systems employing Nd:YAG, GaAs, and CO2 laser sources are evaluated and compared to assess their feasibility in providing high-data-rate (10- to 1000-Mbps) Mars-to-Earth communications. It is shown that the root mean square (rms) pointing and tracking accuracy is a critical factor in defining the system transmitting laser-power requirements and telescope size and that, for a given rms error, there is an optimum telescope aperture size that minimizes the required power. The results of the analysis conducted indicate that, barring the achievement of extremely small rms pointing and tracking errors (less than 0.2 microrad), the two most promising types of optical systems are those that use an Nd:YAG laser (lambda = 1.064 microns) and high-order pulse position modulator (PPM) and direct detection, and those that use a CO2 laser (lambda = 10.6 microns) and phase shifting keying homodyne modulation and coherent detection. For example, for a PPM order of M = 64 and an rms pointing accuracy of 0.4 microrad, an Nd:YAG system can be used to implement a 100-Mbps Mars link with a 40-cm transmitting telescope, a 20-W laser, and a 10-m receiving photon bucket. Under the same conditions, a CO2 system would require 3-m transmitting and receiving telescopes and a 32-W laser to implement such a link. Other types of optical systems, such as a semiconductor laser systems, are impractical in the presence of large rms pointing errors because of the high power requirements of the 100-Mbps Mars link, even when optimal-size telescopes are used.

Spence, Rodney L.↗
DOE OSTI2025

Spatial quantum-interference landscapes of multi-site-controlled quantum dots coupled to extended photonic cavity modes

Abstract A compact platform to integrate emitters in a cavity-like support is to embed quantum dots (QDs) in a photonic crystal (PhC) structure, making them promising candidates for integrated quantum photonic circuits. The emission properties of QDs can be modified by tailored photonic structures, relying on the Purcell effect or strong light-matter interactions. However, the effects of photonic states on spatial features of exciton emissions in these systems are rarely explored. Such effect is difficult to access due to random positions of self-assembled QDs in PhC structures, and the fact that quantum well excitons’ wavefunctions resemble photonic states in a conventional distributed Bragg reflector cavity system. In this work, we instead observe a spatial signature of exciton emission using site-controlled QDs embedded in PhC cavities. In particular, we observe the detuning-dependent spatial repulsion of the QD exciton emissions by polarized imaging of the micro-photoluminescence, dependent on the controlled QD’s position in a spatially extended photonic pattern. The observed effect arises due to the quantum interference between QD decay channel in a spatially-extended cavity mode. Our findings suggest that integration of site-controlled QDs in tailored photonic structures can enable spatially distributed single-photon sources and photon switches.

Physics↗
DOE OSTI2022

Fluctuations of subsystem entropies at late times

We study the fluctuations of subsystem entropies in closed quantum many-body systems after thermalization. Using a combination of analytics and numerics for both random quantum circuits and Hamiltonian dynamics, we find that the statistics of such entropy fluctuations is drastically different than in the classical setting. For instance, shortly after a system thermalizes, the probability of entropy fluctuations for a subregion is suppressed in the dimension of the Hilbert space of the complementary subregion. This suppression becomes increasingly stringent as a function of time, ultimately depending on the exponential of the Hilbert space dimension, until extremely late times when the amount of suppression saturates. We also use our results to estimate the total number of rare fluctuations at large timescales. We find that the “Boltzmann brain” paradox is largely ameliorated in quantum many-body systems, in contrast with the classical setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First-principles study of magnetism and electric field effects in 2D systems

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, the authors focus on published work by their group since 2015 and current work on CrI3. The authors introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard U for 2D systems vs their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For CrI3, the authors present their new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. The authors find that a bare bilayer CrI3, graphene|bilayer CrI3|graphene, hexagonal boron nitride (h-BN)|bilayer CrI3|h-BN, and h-BN|bilayer CrI3|graphene all have a different response at high field, while at small field, the difference is small except for graphene|bilayer CrI3|graphene. The authors conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.

Cheng, Hai-Ping (ORCID:0000000159901725)↗