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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Simulations of classical three-body thermalization in one dimension

One-dimensional systems, such as nanowires or electrons moving along strong magnetic field lines, have peculiar thermalization physics. The binary collision of pointlike particles, typically the dominant process for reaching thermal equilibrium in higher-dimensional systems, cannot thermalize a 1D system. We study how dilute classical 1D gases thermalize through three-body collisions. We consider a system of identical classical point particles with pairwise repulsive inverse power-law potential V ij ∝ 1/|x i –x j | n or the pairwise Lennard-Jones potential. Using Monte Carlo methods, we compute a collision kernel and use it in the Boltzmann equation to evolve a perturbed thermal state with temperature T toward equilibrium. We explain the shape of the kernel and its dependence on the system parameters. Additionally, we implement molecular dynamics simulations of a many-body gas and show agreement with the Boltzmann evolution in the low-density limit. For the inverse power-law potential, the rate of thermalization is proportional to ρ 2 ⁢T$\frac{1}{2}$ – $\frac{1}{n}$, where ρ is the number density. Furthermore, the corresponding proportionality constant decreases with increasing n.

1-dimensional systems↗
DOE OSTI2017

Fast forward to the classical adiabatic invariant

We show how the classical action, an adiabatic invariant, can be preserved under nonadiabatic conditions. Specifically, for a time-dependent Hamiltonian H = p 2 /2m + U (q,t) in one degree of freedom, and for an arbitrary choice of action I 0 , we construct a so-called fast-forward potential energy function V FF (q,t) that, when added to H, guides all trajectories with initial action I 0 to end with the same value of action. Here, we use this result to construct a local dynamical invariant J (q,p,t) whose value remains constant along these trajectories. We illustrate our results with numerical simulations. Finally, we sketch how our classical results may be used to design approximate quantum shortcuts to adiabaticity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Equivalent Resistance from the Quantum to the Classical Transport Limit

We generalize the concept of equivalent resistance to the entire range from coherent quantum to diffusive classical transport by introducing the notion of transport equivalent networks. We show that this novel concept presents us with a platform to simplify the structure of quantum networks while preserving their global and local transport properties, even in the presence of electron-phonon or electron-electron interactions. This allows us to describe the evolution of equivalent quantum networks to equivalent classical resistor networks with increasing interaction strength.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Heralded Bell State of Dissipative Qubits Using Classical Light in a Waveguide

Maximally entangled two-qubit states (Bell states) are of central importance in quantum technologies. We show that heralded generation of a maximally entangled state of two intrinsically open qubits can be realized in a one-dimensional (1d) system through strong coherent driving and continuous monitoring. In contrast to the natural idea that dissipation leads to decoherence and so destroys quantum effects, continuous measurement and strong interference in our 1d system generate a pure state with perfect quantum correlation between the two open qubits. Though the steady state is a trivial product state which has zero coherence or concurrence, we show that, with carefully tuned parameters, a Bell state can be generated in the system's quantum jump trajectories, heralded by a reflected photon. Surprisingly, this maximally entangled state survives the strong coherent state input—a classical state that overwhelms the system. This simple method to generate maximally entangled states using classical coherent light and photon detection may, since our qubits are in a 1d continuum, find application as a building block of quantum networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Operator Relaxation and the Optimal Depth of Classical Shadows

Classical shadows are a powerful method for learning many properties of quantum states in a sample-efficient manner, by making use of randomized measurements. Here we study the sample complexity of learning the expectation value of Pauli operators via “shallow shadows,” a recently proposed version of classical shadows in which the randomization step is effected by a local unitary circuit of variable depth t. Here we show that the shadow norm (the quantity controlling the sample complexity) is expressed in terms of properties of the Heisenberg time evolution of operators under the randomizing (“twirling”) circuit—namely the evolution of the weight distribution characterizing the number of sites on which an operator acts nontrivially. For spatially contiguous Pauli operators of weight k, this entails a competition between two processes: operator spreading (whereby the support of an operator grows over time, increasing its weight) and operator relaxation (whereby the bulk of the operator develops an equilibrium density of identity operators, decreasing its weight). From this simple picture we derive (i) an upper bound on the shadow norm which, for depth t~log⁡(k), guarantees an exponential gain in sample complexity over the t=0 protocol in any spatial dimension, and (ii) quantitative results in one dimension within a mean-field approximation, including a universal subleading correction to the optimal depth, found to be in excellent agreement with infinite matrix product state numerical simulations. Our Letter connects fundamental ideas in quantum many-body dynamics to applications in quantum information science, and paves the way to highly optimized protocols for learning different properties of quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Plant‐made E2 glycoprotein single‐dose vaccine protects pigs against classical swine fever

Abstract Classical Swine Fever Virus ( CSFV ) causes classical swine fever, a highly contagious hemorrhagic fever affecting both feral and domesticated pigs. Outbreaks of CSF in Europe, Asia, Africa and South America had significant adverse impacts on animal health, food security and the pig industry. The disease is generally contained by prevention of exposure through import restrictions ( e.g . banning import of live pigs and pork products), localized vaccination programmes and culling of infected or at‐risk animals, often at very high cost. Current CSFV ‐modified live virus vaccines are protective, but do not allow differentiation of infected from vaccinated animals ( DIVA ), a critical aspect of disease surveillance programmes. Alternatively, first‐generation subunit vaccines using the viral protein E2 allow for use of DIVA diagnostic tests, but are slow to induce a protective response, provide limited prevention of vertical transmission and may fail to block viral shedding. CSFV E2 subunit vaccines from a baculovirus/insect cell system have been developed for several vaccination campaigns in Europe and Asia. However, this expression system is considered expensive for a veterinary vaccine and is not ideal for wide‐spread deployment. To address the issues of scalability, cost of production and immunogenicity, we have employed an Agrobacterium ‐mediated transient expression platform in Nicotiana benthamiana and formulated the purified antigen in novel oil‐in‐water emulsion adjuvants. We report the manufacturing of adjuvanted, plant‐made CSFV E2 subunit vaccine. The vaccine provided complete protection in challenged pigs, even after single‐dose vaccination, which was accompanied by strong virus neutralization antibody responses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Unstable behaviors of classical solutions in spinor-type conformal invariant fermionic models

It is well known that instantons are classical topological solutions existing in the context of quantum field theories that lie behind the standard model of particles. To provide a better understanding for the dynamical nature of spinor-type instanton solutions, conformal invariant pure spinor fermionic models that admit particle-like solutions for the derived classical field equations are studied in this work under cosine wave forcing. For this purpose, the effects of external periodic forcing on two systems that have different dimensions and quantum spinor numbers and have been obtained under the use of Heisenberg ansatz are investigated by constructing their Poincaré sections in phase space. As a result, bifurcations and chaos are observed depending on the excitation amplitude of the external forcing in both pure spinor fermionic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Boundary-induced classical generalized Gibbs ensemble with angular momentum

We investigate how confinement geometry leads to the emergence of a Generalized Gibbs Ensemble (GGE) in classical systems. Unlike the standard Gibbs ensemble, the GGE includes additional conserved quantities, such as angular momentum, that arise from boundary-induced symmetries. Using analytical arguments based on the maximum entropy principle, we show that circular boundaries preserve angular momentum and drive the system toward a chiral, non-ergodic GGE that violates time-reversal symmetry. This ensemble differs fundamentally from the Gibbs case, producing near-boundary condensation and revealing how geometry alone can alter thermal equilibration. To quantify these effects, we introduce an order parameter measuring deviations from Gibbs behavior and demonstrate that conventional Monte Carlo methods must incorporate angular momentum conservation under such conditions. Our study highlights how geometric constraints shape non-equilibrium statistical ensembles and lead to subtle departures from the Bohr-van Leeuwen theorem. These predictions are validated through detailed simulations of confined classical hard-disk gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quantum-Classical Science for the Plasma-Material Interface in NSTXU (Final Technical Report)

Plasma facing surfaces (PFS) have a profound influence on plasma performance and choice of material for PFSs is a burning issue for tokamak reactors. Using lithium wall conditioning in NSTX has resulted in a beneficial influence on plasma behavior including control of hydrogen recycling and improvements in energy confinement, longer confinement times, edge density control, and the elimination of Edge Localized Modes. A major challenge for the NSTX-U (increased power flux, increased campaign time) as well as for other magnetic fusion devices is to extend high-performance plasmas for very long durations, and to integrate this high performance with plasma facing components (PFCs) that can withstand very high heat and particle fluxes while maintaining structural integrity with minimal retention of fusion fuel. This project directly contributed to filling up the knowledge gaps and data for the dynamics of the plasma-facing interfaces in the NSTX-U at nano and nano-to-micro scales. This was achieved by both deciphering the poorly understood nanoscale phenomenology of plasma-surface interactions and providing the connection and comparison with the experiments which provide understanding at the mesoscopic scales. We modelled the dynamic response and evolution of a mixed material surfaces (D, Li, C, B, O) to bombardment by plasma particles, and investigated microstructure changes, erosion, surface chemistry, deuterium implantation and permeation. The main objectives of the project are i) a comparison of Li and B effects when deposited on carbon, and ii) the role of oxygen and other impurities (e.g. carbon, boron) in the lithium performance. In addition to predicting and understanding the phenomenology of the processes, the project achieved deliverables on the i) plasma induced erosion rates of PFCs (outer wall, divertor, etc.), including chemical and physical sputtering yields at various temperatures (300-700K), ii) deuterium uptake/recycling rates, and iii) accurate probability rates for the processes and reactions in i-ii which were used to understand the experimental results of the J.P. Allain and B. Koel NSTX-U projects. Lithium was a distinctive focus of the project. It easily charges in contact with other fusion material atoms, giving partially or fully its external electron cloud to other atoms in its vicinity and polarizing the mixed material. Our research strategy used experimentally validated multiscale theory applied to the large, multicomponent material surface systems. With the use of US supercomputing facilities we simulated evolution of atomic charges, chemistry, retention of deuterium, sputtering and morphology by introducing the corrections to the classical molecular dynamics, like are electronegativity equalization method (EEM) and quantum-classical molecular dynamics (QCMD). The goal was to understand and quantify the dynamics of the creation and evolution of the plasma-material interface under irradiation by atoms and molecules at boronized carbon, lithiated carbon, and boronized-lithiated carbon for both solid and self-healing liquid-metal divertor.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Classical Benchmarks for Variational Quantum Eigensolver Simulations of the Hubbard Model

Simulating the Hubbard model is of great interest to a wide range of applications within condensed matter physics, however its solution on classical computers remains challenging in dimensions larger than one. The relative simplicity of this model, embodied by the sparseness of the Hamiltonian matrix, allows for its efficient implementation on quantum computers, and for its approximate solution using variational algorithms such as the variational quantum eigensolver. While these algorithms have been shown to reproduce the qualitative features of the Hubbard model, their quantitative accuracy in terms of producing true ground state energies and other properties, and the dependence of this accuracy on the system size and interaction strength, the choice of variational ansatz, and the degree of spatial inhomogeneity in the model, remains unknown. Here we present a rigorous classical benchmarking study, demonstrating the potential impact of these factors on the accuracy of the variational solution of the Hubbard model on quantum hardware, for systems with up to 32 qubits. We find that even when using the most accurate wavefunction ansätze for the Hubbard model, the error in its ground state energy and wavefunction plateaus for larger lattices, while stronger electronic correlations magnify this issue. Concurrently, spatially inhomogeneous parameters and the presence of off-site Coulomb interactions only have a small effect on the accuracy of the computed ground state energies. Our study highlights the capabilities and limitations of current approaches for solving the Hubbard model on quantum hardware, and we discuss potential future avenues of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

On Simulating the Formation of Structured, Crystalline Systems via Non-classical Pathways

Observations in crystal growth and assembly from recent in situ methods suggest alternative, non-classical crystallization pathways play an important role in the determination of the micro- and meso- structures in crystalline systems. These processes display parallels that cross-cut multiple disciplines investigating crystallization across four orders of magnitude in size scales and widely differing environments, hinting that alternative crystal growth pathways may be a fundamental scheme in natural crystal formation. Using a system of short-range attractive microbeads, we demonstrate that the addition of a small concentration of sub-species incommensurate with the lattice spacing of the dominant species results in a stark change in crystal size and morphology. These changes are attributed to the presence of fleeting, amorphous-like configurations of beads that ultimately change the melting and growth dynamics in preferred directions. From these real-time observations, we hypothesize the amorphous mineral precursors present in biological mineralized tissues undergo similar non-classical crystallization processes resulting in the complex structures found in biomineralization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum‐Classical Simulation of Quantum Field Theory by Quantum Circuit Learning

Abstract Quantum circuit learning is employed to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, significant challenges are encountered due to the technical limitations of quantum devices when implementing the Hamiltonian using Pauli spin matrices. To address this challenge, quantum circuit learning is leveraged, employing a compact configuration of qubits and low‐depth quantum circuits to predict real‐time dynamics in quantum field theories. The key advantage of this approach is that a single‐qubit measurement can accurately forecast various physical parameters, including fully‐connected operators. To demonstrate the effectiveness of this method, it is used to predict quench dynamics, chiral dynamics and jet production in a 1+1‐dimensional model of quantum electrodynamics. It is found that our predictions closely align with the results of rigorous classical calculations, exhibiting a high degree of accuracy. This hybrid quantum‐classical approach illustrates the feasibility of efficiently simulating large‐scale QFTs on cutting‐edge quantum devices.

Ikeda, Kazuki [Department of Physics University of↗
DOE OSTI2018

Quantum distillation of Hilbert spaces, semi-classics and anomaly matching

A symmetry-twisted boundary condition of the path integral provides a suitable framework for the semi-classical analysis of nonperturbative quantum field theories (QFTs), and we reinterpret it from the viewpoint of the Hilbert space. An appropriate twist with the unbroken symmetry can potentially produce huge cancellations among excited states in the state-sum, without affecting the ground states; we call this effect “quantum distillation”. Quantum distillation can provide the underlying mechanism for adiabatic continuity, by preventing a phase transition under S 1 compactification. We revisit this point via the ’t Hooft anomaly matching condition when it constrains the vacuum structure of the theory on $\mathbb{R} $ d and upon compactification. We show that there is a precise relation between the persistence of the anomaly upon compactification, the Hilbert space quantum distillation, and the semi-classical analysis of the corresponding symmetry-twisted path integrals. We motivate quantum distillation in quantum mechanical examples, and then study its non-trivial action in QFT, with the example of the 2D Grassmannian sigma model Gr(N, M). We also discuss the connection of quantum distillation with large-N volume independence and flavor-momentum transmutation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Out-of-time-ordered-correlators for the pure inverted quartic oscillator: classical chaos meets quantum stability

Out-of-time-ordered-correlators (OTOCs) have been suggested as a means to diagnose chaotic behavior in quantum mechanical systems. Recently, it was found that OTOCs display exponential growth for the inverted quantum harmonic oscillator, mirroring the fact that this system is classically and quantum mechanically unstable. In this work, I study OTOCs for the inverted anharmonic (pure quartic) oscillator in quantum mechanics, finding only oscillatory behavior despite the classically unstable nature of the system. For higher temperature, OTOCs seem to exhibit saturation consistent with a value of –2< x 2 > T < p 2 > T at late times. I provide analytic evidence from the spectral zeta-function and the WKB method as well as direct numerical solutions of the Schrödinger equation that the inverted quartic oscillator possesses a real and positive energy eigenspectrum, and normalizable wave-functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Dirichlet absorbing boundary conditions for classical and peridynamic diffusion-type models

Diffusion-type problems in (nearly) unbounded domains play important roles in various fields of fluid dynamics, biology, and materials science. The aim of this paper is to construct accurate absorbing boundary conditions (ABCs) suitable for classical (local) as well as nonlocal peridynamic (PD) diffusion models. The main focus of the present study is on the PD diffusion formulation. The majority of the PD diffusion models proposed so far are applied to bounded domains only. In this study, we propose an effective way to handle unbounded domains both with PD and classical diffusion models. For the former, we employ a meshfree discretization, whereas for the latter the finite element method (FEM) is employed. The proposed ABCs are time-dependent and Dirichlet-type, making the approach easy to implement in the available models. The performance of the approach, in terms of accuracy and stability, is illustrated by numerical examples in 1D, 2D, and 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Classical symmetries and the Quantum Approximate Optimization Algorithm

Here, we study the relationship between the Quantum Approximate Optimization Algorithm (QAOA) and the underlying symmetries of the objective function to be optimized. Our approach formalizes the connection between quantum symmetry properties of the QAOA dynamics and the group of classical symmetries of the objective function. The connection is general and includes but is not limited to problems defined on graphs. We show a series of results exploring the connection and highlight examples of hard problem classes where a nontrivial symmetry subgroup can be obtained efficiently. In particular, we show how classical objective function symmetries lead to invariant measurement outcome probabilities across states connected by such symmetries, independent of the choice of algorithm parameters or number of layers. To illustrate the power of the developed connection, we apply machine learning techniques toward predicting QAOA performance based on symmetry considerations. We provide numerical evidence that a small set of graph symmetry properties suffices to predict the minimum QAOA depth required to achieve a target approximation ratio on the MaxCut problem, in a practically important setting where QAOA parameter schedules are constrained to be linear and hence easier to optimize.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Colloid Transport in Porous Media: A Review of Classical Mechanisms and Emerging Topics

To celebrate the tenth anniversary of InterPore, here we present an interdisciplinary review of colloid transport through porous media. This review aims to explore both classical colloid transport and topics that fall outside that purview and thus offer transformative insights into the physics governing transport behavior. First, we discuss the unique colloid characteristics relative to molecules and larger particles. Then, the classical advection–dispersion–filtration models (both conceptual and mathematical) of colloid transport are introduced as well as anomalous transport behaviors. Next, the forces of interaction between colloids and porous media surfaces are discussed. Fourth, applications that are interested in maximizing the transport of colloids through porous media are considered. Then the concept of motile, active biocolloids is introduced, and finally, colloid swarming as a newly recognized mode of transport is summarized.

42 ENGINEERING↗
DOE OSTI2016

Classical and integrated multicomponent geothermometry at the Tengchong geothermal field, Southwestern China

To reconstruct deep fluid chemical composition and increase the confidence in estimated reservoir temperatures, a more integral geothermometry method was compared to other classical geothermometers. Here in this paper, we apply the integrated multicomponent geothermometry (IMG) method using the GeoT code to estimate reservoir temperatures at the Tengchong geothermal field in Southwestern China. Results show reservoir temperatures calculated using the quartz geothermometer are closest to those estimated with the IMG method. The concentrations of Al and Mg, as well as selected minerals for geothermometry computations, are key factors for successfully using the IMG. Using the IMG method together with classical geothermometers can significantly increase confidence in reservoir temperature estimations. The methods presented and simulation program used here may be useful for analysis of other geothermal fields under similar conditions.

15 GEOTHERMAL ENERGY↗