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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2025

Perturbative Stability and Error-Correction Thresholds of Quantum Codes

Topologically ordered phases are stable to local perturbations, and topological quantum error-correcting codes enjoy thresholds to local errors. We connect the two notions of stability by constructing classical statistical mechanics models for decoding general Calderbank-Shor-Steane codes and classical linear codes. Our construction encodes correction success probabilities under uncorrelated bit-flip and phase-flip errors, and simultaneously describes a generalized ℤ 2 lattice-gauge theory with quenched disorder. We observe that the clean limit of the latter is precisely the discretized imaginary-time path integral of the corresponding quantum code Hamiltonian when the errors are turned into a perturbative 𝑋 or 𝑍 magnetic field. Motivated by error-correction considerations, we define general order parameters for all such generalized ℤ 2 lattice-gauge theories, and show that they are generally lower bounded by success probabilities of error correction. For CSS codes satisfying the low-density parity-check condition and with a sufficiently large code distance, we prove the existence of a low-temperature ordered phase of the corresponding lattice-gauge theories, particularly for those lacking Euclidean spatial locality and/or when there is a nonzero code rate. We further argue that these results provide evidence for stable phases in the corresponding perturbed quantum Hamiltonians, obtained in the limit of continuous imaginary time. To do so, we distinguish space- and timelike defects in the lattice-gauge theory. A high free-energy cost of spacelike defects corresponds to a successful “memory experiment” and suppresses the energy splitting among the ground states, while a high free-energy cost of timelike defects corresponds to a successful “stability experiment” and points to a nonzero gap to local excitations.

quantum error correction↗
DOE OSTI2022

Observation of a multiplicity dependence in the $\mathcal{p}_T$-differential charm baryon-to-meson ratios in proton–proton collisions at $\sqrt{s}$ = 13 TeV

The production of prompt D 0 , D$^+_s$, and Λ$^+_c$ hadrons, and their ratios, D$^+_s$/D 0 and Λ$^+_c$/D 0 , are measured in proton–proton collisions at $\sqrt{s}$ = 13 TeV at midrapidity (|y| < 0.5) with the ALICE detector at the LHC. The measurements are performed as a function of the charm-hadron transverse momentum (p T ) in intervals of charged-particle multiplicity, measured with two multiplicity estimators covering different pseudorapidity regions. While the strange to non-strange D$^+_s$/D 0 ratio indicates no significant multiplicity dependence, the baryon-to-meson p T -differential Λ$^+_c$/D 0 ratio shows a multiplicity-dependent enhancement, with a significance of 5.3σ for 1 < p T < 12 GeV/c, comparing the highest multiplicity interval with respect to the lowest one. The measurements are compared with a theoretical model that explains the multiplicity dependence by a canonical treatment of quantum charges in the statistical hadronisation approach, and with predictions from event generators that implement colour reconnection mechanisms beyond the leading colour approximation to model the hadronisation process. The Λ$^+_c$/D 0 ratios as a function of p T present a similar shape and magnitude as the Λ/K$^0_s$ ratios in comparable multiplicity intervals, suggesting a potential common mechanism for light- and charm-hadron formation, with analogous multiplicity dependence. The p T -integrated ratios, extrapolated down to p T = 0, do not show a significant dependence on multiplicity within the uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Temperature and density dependent pair potential for deuterium under shock

Large-scale classical molecular dynamics (CMD) simulations naturally include the microscopic physics necessary for atomistic modeling of shock release at the ablator-fuel interface in an inertial confinement fusion (ICF) capsule. Here, the multi-megabar shocks utilized in ICF experiments can drive the deuterium fuel from ambient to electron volt temperatures (T) and multi-fold compression. Modeling interatomic interactions over such an extreme range of conditions is challenging for empirical bond order potentials. We generate a pair potential for deuterium with explicit temperature and mass density dependence from ab initio density functional theory molecular dynamics using the iterative Boltzmann inversion method. This potential accurately reproduces the radial distribution functions and pressures from DFT in CMD equilibrium simulations across a wide range of thermodynamic conditions, yet fails to return the expected Hugoniot relations when used in direct CMD shock simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Instrumentation development and testing of a wind turbine blade for sub-scale wake studies

Wind turbine blade aerodynamics and the resulting wake flow are complex, and wind tunnel testing of these flows can provide critical insight. The data from such tests are also valuable for validation of numerical models. For experiments using sub-scale turbines to be useful, the blade aerodynamics and wakes must exhibit the important features observed in utility-scale turbine flows. In this work, ~1 m blades designed to produce physics relevant to larger scale turbines were manufactured and affixed to an existing turbine. One of the blades was instrumented for blade surface pressure measurements. Time-dependent surface pressure measurements coupled with instantaneous measurements of the inflow with Cobra probes and the wake with particle image velocimetry allowed for characterization of the inflow, blade flow, and near wake. The results demonstrate that the instrumentation was effective in characterizing the blade loading and the flow field. For the one test case discussed in this paper, the measurements of inflow, blade loading, and wake properties facilitate understanding of the wake's behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Role of water model on ion dissociation at ambient conditions

In this work, we study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In particular, we aim to understand why some models favor the stability of solvent-separated ion pairs vs contact ion pairs. We found that some observed differences can be explained by non-converged simulation parameters. However, we also unveil that for some models, small changes in the solution density can have significant effects on modifying the equilibrium balance between the two configurations. We conclude that the thermodynamic stability of contact and solvent-separated ion pairs is very sensitive to the dielectric properties of the underlying simulation model. In general, classical models are very robust in providing a similar estimation of the contact ion pair stability, while this is much more variable in density functional theory-based models. The barrier to transition from the solvent-separated to contact ion pair is fundamentally dependent on the balance between electrostatic potential energy and entropy. This reflects the importance of water intra- and inter-molecular polarizability in obtaining an accurate description of the screened ion–ion interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comments on foliated gauge theories and dualities in 3+1d

We investigate the properties of foliated gauge fields and construct several foliated field theories in 3+1d that describe foliated fracton orders both with and without matter, including the recent hybrid fracton models. These field theories describe Abelian or non-Abelian gauge theories coupled to foliated gauge fields, and they fall into two classes of models that we call the electric models and the magnetic models. We show that these two classes of foliated field theories enjoy a duality. We also construct a model (using foliated gauge fields and an exactly solvable lattice Hamiltonian model) for a subsystem-symmetry protected topological (SSPT) phase, which is analogous to a one-form symmetry protected topological phase, with the subsystem symmetry acting on codimension-two subregions. We construct the corresponding gauged SSPT phase as a foliated two-form gauge theory. Some instances of the gauged SSPT phase are a variant of the X-cube model with the same ground state degeneracy and the same fusion, but different particle statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Phase stability in the Hf-N and Zr-N systems

Hf and Zr nitrides are promising compounds for many technologically important areas, including high-temperature structural applications, quantum computing, and solar and optical applications. Here, this article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200 K.

Monte Carlo methods↗
DOE OSTI2022

Entanglement features of random neural network quantum states

Restricted Boltzmann machines (RBMs) are a class of neural networks that have been successfully employed as a variational ansatz for quantum many-body wave functions. Here, we develop an analytic method to study quantum many-body spin states encoded by random RBMs with independent and identically distributed complex Gaussian weights. By mapping the computation of ensemble-averaged quantities to statistical mechanics models, we are able to investigate the parameter space of the RBM ensemble in the thermodynamic limit. We discover qualitatively distinct wave functions by varying RBM parameters, which correspond to distinct phases in the equivalent statistical mechanics model. Notably, there is a regime in which the typical RBM states have near-maximal entanglement entropy in the thermodynamic limit, similar to that of Haar-random states. However, these states generically exhibit nonergodic behavior in the Ising basis, and do not form quantum state designs, making them distinguishable from Haar-random states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Classical discrete time crystals

The spontaneous breaking of time-translation symmetry in periodically driven quantum systems leads to a new phase of matter: the discrete time crystal (DTC). This phase exhibits collective subharmonic oscillations that depend upon an interplay of non-equilibrium driving, many-body interactions and the breakdown of ergodicity. However, subharmonic responses are also a well-known feature of classical dynamical systems ranging from predator–prey models to Faraday waves and a.c.-driven charge density waves. This raises the question of whether these classical phenomena display the same rigidity characteristic of a quantum DTC. In this work, we explore this question in the context of periodically driven Hamiltonian dynamics coupled to a finite-temperature bath, which provides both friction and, crucially, noise. Focusing on one-dimensional chains, where in equilibrium any transition would be forbidden at finite temperature, we provide evidence that the combination of noise and interactions drives a sharp, first-order dynamical phase transition between a discrete time-translation invariant phase and an activated classical discrete time crystal (CDTC) in which time-translation symmetry is broken out to exponentially long timescales. Power-law correlations are present along a first-order line, which terminates at a critical point. We analyse the transition by mapping it to the locked-to-sliding transition of a d.c.-driven charge density wave. To conclude, building upon results from the field of probabilistic cellular automata, we conjecture the existence of classical time crystals with true long-range order, where time-translation symmetry is broken out to infinite times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Sample-Efficient Adaptive Calibration of Quantum Networks Using Bayesian Optimization

All physical systems employed for quantum information tasks must act as unbiased carriers of encoded quantum states. Ensuring such indistinguishability of information carriers is a major challenge in many quantum information applications, including advanced quantum communication protocols. For photons, the workhorses of quantum communication networks, it is difficult to obtain and maintain their indistinguishability because of environment-induced transformations and loss imparted by communication channels, especially in noisy scenarios. Conventional strategies to mitigate these transformations often require hardware or software overhead that is restrictive (e.g., adding noise), infeasible (e.g., on a satellite), or time-consuming for deployed networks. In this work we propose and develop resource-efficient Bayesian optimization techniques to rapidly and adaptively calibrate the indistinguishability of individual photons for quantum networks using only information derived from their measurement. To experimentally validate our approach, we demonstrate the optimization of Hong-Ou-Mandel interference between two photons-a central task in quantum networking- finding rapid, efficient, and reliable convergence towards maximal photon indistinguishability in the presence of high loss and shot noise. We expect our resource-optimized and experimentally friendly methodology will allow fast and reliable calibration of indistinguishable quanta, a necessary task in distributed quantum computing, communications, and sensing, as well as for fundamental investigations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Does a Free Electron Laser Exhibit Non-Standard Statistics? [Slides and Report]

The originally proposed work under this award sought to develop a theoretical basis for previous experimental observations in free-electron laser (FEL) physics involving certain non-classical effects in the light produced by these devices. A sound and valid theoretical interpretation of these experiments would represent a transformational understanding of free-electron lasers, and of electron-photon interactions in general. The specific objective of the completed work, as described in the attached progress report by Jeongwan Park, was to perform a detailed analysis of an experiment by Chen and Madey (Physical Review Letters; volume 86 number 26, 2001) concerning the purported sub-Poissonian photon statistics in an FEL. Since that published work contradicted FEL theory as presently understood, the purpose of the work under the present subcontract was to obtain a better understanding of the quantum nature of the FEL, to investigate the possibility of theoretical and experimental evidence for the non-standard photon statistics of the FEL, and to critically examine the experimental evidence through a re-evaluation of the data analysis of Chen and Madey. The results of this study showed that there were numerous experimental conditions under which the observed photon statistics could be explained by combining both the photon clustering property and the dead-time effect, and consequently, that the observed photon statistics in the Chen-Madey experiment did not require sub-Poissonian photon statistics for their explanation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Quantum statistical theory of semiconductor junctions in thermal equilibrium

Free carrier and electric field distributions of one-dimensional semiconductor junctions are evaluated using a quantum mechanical phase-space distribution and its corresponding Boltzmann equation. Attention is given to quantum and exchange corrections in cases of high doping concentrations when carrier densities become degenerate. Quantitative differences between degenerate and classical junction characteristics, e.g., maximum electric field and built-in voltage and carrier concentration within the transition region, are evaluated numerically.

Von Roos, O.↗
DOE OSTI2020

Equations of State in Computational Physics: What, Why, and How

Summary: 1. Equations of state furnish thermodynamic properties of a material. 2. Usually involve P, p (or V), and T, or P, r, and E 3. Necessary ingredient to solve compressible flow problems. 4. Varieties: i. Analytical expressions (ideal gas, Grüneisen) – fast, convenient for verification and test problems ii. Graphs and charts – good for hand calculations iii. Tables and databases – generally most accurate, require interpolation i. Steam tables ii. NIST database iii. SESAME EOS Library 5. Constructed by using semi-empirical models from Statistical Mechanics and fitting to available data

36 MATERIALS SCIENCE↗
DOE OSTI2022

Algebraic Bethe Circuits

The Algebraic Bethe Ansatz (ABA) is a highly successful analytical method used to exactly solve several physical models in both statistical mechanics and condensed-matter physics. Here we bring the ABA into unitary form, for its direct implementation on a quantum computer. This is achieved by distilling the non-unitary R matrices that make up the ABA into unitaries using the QR decomposition. Our algorithm is deterministic and works for both real and complex roots of the Bethe equations. We illustrate our method on the spin-$\frac{1}{2}$ XX and XXZ models. We show that using this approach one can efficiently prepare eigenstates of the XX model on a quantum computer with quantum resources that match previous state-of-the-art approaches. We run small-scale error mitigated implementations on the IBM quantum computers, including the preparation of the ground state for the XX and XXZ models on 4 sites. Finally, we derive a new form of the Yang-Baxter equation using unitary matrices, and also verify it on a quantum computer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Normal modes, rotational inertia, and thermal fluctuations of trapped ion crystals

The normal modes of a trapped ion crystal are derived using an approach based on the Hermitian properties of the system’s dynamical matrix. This method is equivalent to the standard Bogoliubov method, but for classical systems it is arguably simpler and more general in that canonical coordinates are not necessary. The theory is developed for stable, unstable, and neutrally-stable systems. The method is then applied to ion crystals in a Penning trap. Reduced eigenvalue problems for the case of large applied magnetic field are developed, for which the spectrum breaks into E x B drift modes, axial modes, and cyclotron modes. Thermal fluctuation levels in these modes are analyzed and shown to be consistent with the Bohr-van-Leeuwen theorem, provided that neutrally-stable modes associated with crystal rotations are included in the analysis. An expression for the rotational inertia of the crystal is derived, and a magnetic contribution to this inertia, which dominates in large magnetic fields, is described. An unusual limit is discovered for the special case of spherically-symmetric confinement, in which the rotational inertia does not exist and changes in angular momentum leave the rotation frequency unaffected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

We describe the calculation of adsorption isotherms from molecular dynamics simulations based on the two-phase thermodynamic (2PT) model. The 2PT model developed for bulk fluid phases treats the gas-like components as hard spheres (HSs), which correctly recovers the limiting behaviors of unconfined fluids. We showed that this treatment, however, does not always lead to the correct zero-loading behavior in strongly confining systems. For methane adsorption into zeolite MFI, the HS reference state underestimates entropy by up to 20% at low loadings and leads to an order-of-magnitude increase in the adsorption onset pressure. To fix these issues, we propose the use of ideal adsorbed gas (IAG) as the gas reference model, the properties of which can be computed using the Widom insertion method on an empty adsorbent. We further describe three routes to compute adsorption isotherms from the Helmholtz free energy at different loadings. Comparing against established Monte Carlo (MC) methods, we found that the adsorption isotherms obtained using the IAG reference state agrees to within 40%, which corresponds to deviations of <5% in adsorption free energy. The isotherms calculated using the HS reference state underestimate the adsorption uptake at low to medium loadings in strongly confining systems, but its accuracy improves at higher loadings and as the pore size increases relative to the sorbate diameter. The methods described here provide an alternative approach for computing adsorption isotherms when MC simulations in an open ensemble are undesirable and enable a direct comparison of computed adsorption thermodynamics with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗