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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Adaptive hybrid simulations for multiscale stochastic reaction networks

The probability distribution describing the state of a Stochastic Reaction Network (SRN) evolves according to the Chemical Master Equation (CME). It is common to estimate its solution using Monte Carlo methods such as the Stochastic Simulation Algorithm (SSA). In many cases, these simulations can take an impractical amount of computational time. Therefore, many methods have been developed that approximate sample paths of the underlying stochastic process and estimate the solution of the CME. A prominent class of these methods include hybrid methods that partition the set of species and the set of reactions into discrete and continuous subsets. Such a partition separates the dynamics into a discrete and a continuous part. Simulating such a stochastic process can be computationally much easier than simulating the exact discrete stochastic process with SSA. Moreover, the quasi-stationary assumption to approximate the dynamics of fast subnetworks can be applied for certain classes of networks. However, as the dynamics of a SRN evolves, these partitions may have to be adapted during the simulation. We develop a hybrid method that approximates the solution of a CME by automatically partitioning the reactions and species sets into discrete and continuous components and applying the quasi-stationary assumption on identifiable fast subnetworks. Our method does not require any user intervention and it adapts to exploit the changing timescale separation between reactions and/or changing magnitudes of copy-numbers of constituent species. We demonstrate the efficiency of the proposed method by considering examples from systems biology and showing that very good approximations to the exact probability distributions can be achieved in significantly less computational time. This is especially the case for systems with oscillatory dynamics, where the system dynamics change considerably throughout the time-period of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Wormhole calculus, replicas, and entropies

We investigate contributions of spacetime wormholes, describing baby universe emission and absorption, to calculations of entropies and correlation functions, for example those based on the replica method. We find that the rules of the “wormhole calculus”, developed in the 1980s, together with standard quantum mechanical prescriptions for computing entropies and correlators, imply definite rules for limited patterns of connection between replica factors in simple calculations. These results stand in contrast with assumptions that all topologies connecting replicas should be summed over, and call into question the explanation for the latter. In a “free” approximation baby universes introduce probability distributions for coupling constants, and we review and extend arguments that successive experiments in a “parent” universe increasingly precisely fix such couplings, resulting in ultimately pure evolution. Once this has happened, the nontrivial question remains of how topology-changing effects can modify the standard description of black hole information loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Nanoheterostructures optimization and characteristics improvement for devices based on them

The AlInGaN and AlGaInP nanoheterostructures design has been optimized by computer simulation in order to use them in optoelectronics. The possibility of improving the performance characteristics of LEDs by 20% is analyzed. The results are presented in the form of current–voltage (I–V) characteristics, dependence of the internal quantum efficiency on the quantum wells quantity, and spectral characteristics. The influence of the In atoms nonuniform distribution in the quantum-well region is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Entropy of the Quantum–Classical Interface: A Potential Metric for Security

Hybrid quantum–classical systems are emerging as key platforms in quantum computing, sensing, and communication technologies, but the quantum–classical interface (QCI)—the boundary enabling these systems—introduces unique and largely unexplored security vulnerabilities. This position paper proposes using entropy-based metrics to monitor and enhance security, specifically at the QCI. We present a theoretical security outline that leverages well-established information-theoretic entropy measures, such as Shannon entropy, von Neumann entropy, and quantum relative entropy, to detect anomalous behaviors and potential breaches at the QCI. By linking entropy fluctuations to scenarios of practical relevance—including quantum key distribution, quantum sensing, and hybrid control systems—we promote the potential value and applicability of entropy-based security monitoring. While explicitly acknowledging practical limitations and theoretical assumptions, we argue that entropy-based metrics provide a complementary approach to existing security methods, inviting further empirical studies and theoretical refinements that can strengthen future quantum technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fluorescence intensity correlation imaging with high spatial resolution and elemental contrast using intense x-ray pulses

We theoretically investigate the fluorescence intensity correlation (FIC) of Ar clusters and Mo-doped iron oxide nanoparticles subjected to intense, femtosecond, and sub-femtosecond x-ray free-electron laser pulses for high-resolution and elemental contrast imaging. We present the FIC of Kα and Kαh emission in Ar clusters and discuss the impact of sample damage on retrieving high-resolution structural information and compare the obtained structural information with those from the coherent diffractive imaging (CDI) approach. We found that, while sub-femtosecond pulses will substantially benefit the CDI approach, few-femtosecond pulses may be sufficient for achieving high-resolution information with the FIC. Furthermore, we show that the fluorescence intensity correlation computed from the fluorescence of the Mo atoms in Mo-doped iron oxide nanoparticles can be used to image dopant distributions in the nonresonant regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An adaptive tau-leaping method for stochastic simulations of reaction-diffusion systems

Stochastic modelling is critical for studying many biochemical processes in a cell, in particular when some reacting species have low population numbers. For many such cellular processes the spatial distribution of the molecular species plays a key role. The evolution of spatially heterogeneous biochemical systems with some species in low amounts is accurately described by the mesoscopic model of the Reaction-Diffusion Master Equation. The Inhomogeneous Stochastic Simulation Algorithm provides an exact strategy to numerically solve this model, but it is computationally very expensive on realistic applications. We propose a novel adaptive time-stepping scheme for the tau-leaping method for approximating the solution of the Reaction-Diffusion Master Equation. This technique combines effective strategies for variable time-stepping with path preservation to reduce the computational cost, while maintaining the desired accuracy. The numerical tests on various examples arising in applications show the improved efficiency achieved by the new adaptive method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A series approximation model for optical light transport and output intensity field distribution in large aspect ratio cylindrical scintillation crystals

A series approximation has been derived for the transport of optical photons within a cylindrically symmetric light pipe and applied to the task of evaluating both the origin and angular distribution of light reaching the output plane. This analytic expression finds particular utility in first-pass photonic design applications since it may be evaluated at a very modest computational cost and is readily parameterized for relevant design constraints. It has been applied toward quantitative exploration of various scintillation crystal preparations and their impact on both quantum efficiency and noise, reproducing sensible dependencies and providing physical justification for certain gamma ray camera design choices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

HTR-1.3 solver: Predicting electrified combustion using the hypersonic task-based research solver

Here this manuscript presents an updated open-source version of the Hypersonics Task-based Research (HTR) solver. The solver, whose main features are presented in Di Renzo et al. (2020) and Di Renzo & Pirozzoli (2021), is designed for direct numerical simulation of reacting flows at high Reynolds numbers. This new version extends the applications of the HTR solver to turbulent combustion in the presence of external electric fields. In particular, a new distributed Poisson solver compatible with heterogeneous architectures has been incorporated in the algorithm to compute the electric potential distribution in bi-periodic configurations. The drift fluxes of the electrically charged species are now included in the transport equations using a targeted essentially non-oscillatory scheme. A verification of these new features of the solver is provided using one-dimensional burner stabilized flames, whereas a three dimensional turbulent flame is utilized to discuss the scalability of the proposed numerical tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential, also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.

Eisenbach, Markus↗
DOE OSTI2023

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Adversarial sampling of unknown and high-dimensional conditional distributions

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Herein, two approaches, stochastic estimation, and an external neural network are compared for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The exit-time problem for a Markov jump process

The purpose of this paper is to consider the exit-time problem for a finite-range Markov jump process, i.e, the distance the particle can jump is bounded independent of its location. Additionally, such jump diffusions are expedient models for anomalous transport exhibiting super-diffusion or nonstandard normal diffusion. We refer to the associated deterministic equation as a volume-constrained nonlocal diffusion equation. The volume constraint is the nonlocal analogue of a boundary condition necessary to demonstrate that the nonlocal diffusion equation is well-posed and is consistent with the jump process. A critical aspect of the analysis is a variational formulation and a recently developed nonlocal vector calculus. Finally, this calculus allows us to pose nonlocal backward and forward Kolmogorov equations, the former equation granting the various moments of the exit-time distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Residual loss due to magnetic flux trapping in niobium superconducting microwave cavities

One of the significant source of radio frequency loss in superconducting microwave cavities is the trapped residual magnetic field during the cooldown due to the incomplete Messier effect. The sensitivity of flux trapping depends on the distribution of impurities, network of dislocations and defects which pin vortices. Recent advancement in cavity processing techniques resulted in very high quality factors with impurity doping, however the rf loss related to the flux trapping increases. High quality factor in SRF cavities is not only limited to particle accelerators but also emerging as an application to quantum computing and quantum information science. In this presentation, we present the results of measurements of flux trapping sensitivity on several 1.3 GHz elliptical accelerating cavities with different grain size, impurity content and surface preparations.

Dhakal, P.↗
DOE OSTI2017

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

The few determinant (FED) approximation introduced in our previous work [Phys. Rev. B 87, 235129 (2013)] is used to describe the ground state, characterized by well-defined spin and space group symmetry quantum numbers as well as doping fractions $N_e/N_{\text{sites}}$, of one-dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this multireference scheme, each ground state is expanded in a given number of nonorthogonal and variationally determined symmetry-projected configurations. The results obtained for the ground-state and correlation energies of half-filled and doped lattices with 30, 34, and 50 sites compare well with the exact Lieb-Wu solutions as well as with those obtained with other state-of-the-art approximations. The structure of the intrinsic symmetry-broken determinants resulting from the variational procedure is interpreted in terms of solitons whose translational and breathing motions can be regarded as basic units of quantum fluctuations. It is also shown that in the case of doped one-dimensional lattices, a part of such fluctuations can also be interpreted in terms of polarons. In addition to momentum distributions, both spin-spin and density-density correlation functions are studied as functions of doping. Further, the spectral functions and density of states, computed with an ansatz whose quality can be well controlled by the number of symmetry-projected configurations used to approximate the $N_e$ ± 1 electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantum key distribution using card, base station and trusted authority

Techniques and tools for quantum key distribution ("QKD") between a quantum communication ("QC") card, base station and trusted authority are described herein. In example implementations, a QC card contains a miniaturized QC transmitter and couples with a base station. The base station provides a network connection with the trusted authority and can also provide electric power to the QC card. When coupled to the base station, after authentication by the trusted authority, the QC card acquires keys through QKD with a trusted authority. The keys can be used to set up secure communication, for authentication, for access control, or for other purposes. The QC card can be implemented as part of a smart phone or other mobile computing device, or the QC card can be used as a fillgun for distribution of the keys.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Quantum key distribution using card, base station and trusted authority

Techniques and tools for quantum key distribution ("QKD") between a quantum communication ("QC") card, base station and trusted authority are described herein. In example implementations, a QC card contains a miniaturized QC transmitter and couples with a base station. The base station provides a network connection with the trusted authority and can also provide electric power to the QC card. When coupled to the base station, after authentication by the trusted authority, the QC card acquires keys through QKD with a trust authority. The keys can be used to set up secure communication, for authentication, for access control, or for other purposes. The QC card can be implemented as part of a smart phone or other mobile computing device, or the QC card can be used as a fillgun for distribution of the keys.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Advanced architectures for high-performance quantum networking

As practical quantum networks prepare to serve an ever-expanding number of nodes, there has grown a need for advanced auxiliary classical systems that support the quantum protocols and maintain compatibility with the existing fiber-optic infrastructure. We propose and demonstrate a quantum local area network design that addresses current deployment limitations in timing and security in a scalable fashion using commercial off-the-shelf components. First, we employ White Rabbit switches to synchronize three remote nodes with ultra-low timing jitter, significantly increasing the fidelities of the distributed entangled states over previous work with Global Positioning System clocks. Second, using a parallel quantum key distribution channel, we secure the classical communications needed for instrument control and data management. Therefore, the conventional network that manages our entanglement network is secured using keys generated via an underlying quantum key distribution layer, preserving the integrity of the supporting systems and the relevant data in a future-proof fashion.

97 MATHEMATICS AND COMPUTING↗