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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A general asymptotic formula for distinct partitions

Many asymptotic formulas exist for unrestricted integer partitions as well as for equal partitions of integers into a finite number of parts. We use an analogy with fermion gases and the tools of statistical physics to derive asymptotic formulas for distinct partitions with a large but finite number of parts. These results are supported by the fact that we recover some other existing asymptotic results and by numerical comparisons with exact results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Record acceleration of the two-dimensional Ising model using a high-performance wafer-scale engine

The versatility and wide-ranging applicability of the Ising model, originally introduced to study phase transitions in magnetic materials, have made it a cornerstone in statistical physics and a valuable tool for evaluating the performance of emerging computer hardware. Here, we present a novel implementation of the two-dimensional Ising model on Cerebras Wafer-Scale Engine (WSE) – a revolutionary processor that is opening new frontiers in computing. In our deployment of the checkerboard algorithm, we optimized the Ising model to take advantage of the unique WSE architecture. Specifically, we employed a compressed bit representation storing 16 spins on each int16 word, and efficiently distributed the spins over the processing units enabling seamless weak scaling and limiting communications to only immediate neighboring units. Our implementation can handle up to 754 simulations in parallel, achieving an aggregate of over 61.8 trillion flip attempts per second for Ising models with up to 200 million spins. This represents a gain of up to 148 times over previously reported single-devices with a highly optimized implementation on NVIDIA V100 and up to 88 times in productivity compared to NVIDIA H100. Our findings highlight the significant potential of the WSE in scientific computing, particularly in the field of materials modeling.

Ising model↗
DOE OSTI2016

A mathematical and numerical framework for the analysis of compressible thermal convection in gases at very high temperatures

The relevance of non-equilibrium phenomena, nonlinear behavior, gravitational effects and fluid compressibility in a wide range of problems related to high-temperature gas-dynamics, especially in thermal, mechanical and nuclear engineering, calls for a concerted approach using the tools of the kinetic theory of gases, statistical physics, quantum mechanics, thermodynamics and mathematical modeling in synergy with advanced numerical strategies for the solution of the Navier–Stokes equations. The reason behind such a need is that in many instances of relevance in this field one witnesses a departure from canonical models and the resulting inadequacy of standard CFD approaches, especially those traditionally used to deal with thermal (buoyancy) convection problems. Starting from microscopic considerations and typical concepts of molecular dynamics, passing through the Boltzmann equation and its known solutions, we show how it is possible to remove past assumptions and elaborate an algorithm capable of targeting the broadest range of applications. Moving beyond the Boussinesq approximation, the Sutherland law and the principle of energy equipartition, the resulting method allows most of the fluid properties (density, viscosity, thermal conductivity, heat capacity and diffusivity, etc.) to be derived in a rational and natural way while keeping empirical contamination to the minimum. Special attention is deserved as well to the well-known pressure issue. With the application of the socalled multiple pressure variables concept and a projection-like numerical approach, difficulties with such a term in the momentum equation are circumvented by allowing the hydrodynamic pressure to decouple from its thermodynamic counterpart. The final result is a flexible and modular framework that on the one hand is able to account for all the molecule (translational, rotational and vibrational) degrees of freedom and their effective excitation, and on the other hand can guarantee adequate interplay between molecular and macroscopic-level entities and processes. Performances are demonstrated by computing some incompressible and compressible benchmark test cases for thermal (gravitational) convection, which are then extended to the high-temperature regime taking advantage of the newly developed features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electrons matter in ferromagnetic criticality

When elemental iron is cooled from high temperatures, magnetic moments carried by its d-electrons begin a continuous transition to a state of parallel aligned moments below its Curie temperature TC of about 1040 K. As established in the mid-1900s, the statistical physics of this second order phase transition is universal, independent of the ordering temperature, material structure and chemical composition as well as the character of moment-bearing electrons. Finally, the thermodynamics of the phase transition is determined solely by symmetries of the transition’s order parameter – magnetization in the case of a ferromagnet.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Field-induced phase coexistence in an artificial spin ice

Artificial spin-ice systems are magnetic metamaterials consisting of nanomagnet arrays that can be designed to study exotic magnetic states not found in natural materials. Typically, these arrays are modelled as interacting binary macrospins that can only be in an up or down state and are described by the Ising model. These materials have demonstrated ordering transitions, but only via a spontaneous symmetry-breaking mechanism. In this study, we have designed and studied a quadrupole artificial spin-ice system consisting of interacting plaquettes of coupled single-domain nanomagnets that can be interpreted as a composite, ternary variable. After annealing this system in an external magnetic field, we observe both a ferroquadrupolar and an antiferroquadrupolar phase, with an apparent first-order phase boundary and a coexistence regime. The phase diagram of this material is reminiscent of a model used to describe phase coexistence in the superfluid transition of 4 He with 3 He impurities. Finally, these results illustrate how composite magnetic objects realize exotic statistical physics models beyond the Ising model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Swelling Inhibition of Liquid Crystalline Colloidal Montmorillonite and Beidellite Clays by DNA

Exploring the interaction of nucleic acids with clay minerals is important to understand such issues as the persistence in soils of biomolecules and the appearance of genetic polymers in prebiotic environments. Colloidal dispersions of double stranded DNA and clay nanosheets may also provide interesting model systems to study the statistical physics of mixtures of semi-flexible rods and plates. Here, we show that adding very small amounts of DNA to liquid-crystalline montmorillonite and beidellite smectite clay suspensions strongly widens the isotropic/nematic phase coexistence region. Moreover, a spectroscopic study shows that, upon DNA addition, the first DNA molecules adsorb onto the clay particles. Remarkably, synchrotron small-angle X-ray scattering experiments reveal that the average distance between the clay sheets, in the nematic phase at coexistence, decreases with increasing DNA concentration and that the inhibition of swelling by DNA becomes almost independent of clay concentration. We interpret this DNA-mediated attraction between clay nanosheets by bridging conformations of DNA strands (plates on a string structure). In addition to bridging, DNA chains can form "loops" between sections adsorbed on the same particle, giving rise to sheet repulsions due to protruding loops. Furthermore, this interpretation agrees with the observed inter-clay spacings being dependent only on the DNA concentration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Arrow of time and its reversal on the IBM quantum computer

Uncovering the origin of the “arrow of time” remains a fundamental scientific challenge. Within the framework of statistical physics, this problem was inextricably associated with the second Law of thermodynamics, which declares that entropy growth proceeds from the system’s entanglement with the environment. this poses a question of whether it is possible to develop protocols for circumventing the irreversibility of time and if so to practically implement these protocols. Here we show that, while in nature the complex conjugation needed for time reversal may appear exponentially improbable, one can design a quantum algorithm that includes complex conjugation and thus reverses a given quantum state. Using this algorithm on an IBM quantum computer enables us to experimentally demonstrate a backward time dynamics for an electron scattered on a two-level impurity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Power of Ensemble Diversity and Randomization for Energy Aggregation

Abstract We study an ensemble of diverse (inhomogeneous) thermostatically controlled loads aggregated to provide the demand response (DR) services in a district-level energy system. Each load in the ensemble is assumed to be equipped with a random number generator switching heating/cooling on or off with a Poisson rate, r , when the load leaves the comfort zone. Ensemble diversity is modeled through inhomogeneity/disorder in the deterministic dynamics of loads. Approached from the standpoint of statistical physics, the ensemble represents a non-equilibrium system driven away from its natural steady state by the DR. The ability of the ensemble to recover by mixing faster to the steady state after its DR’s use is advantageous. The trade-off between the level of the aggregator’s control, commanding the devices to lower the rate r , and the phase-space-oscillatory deterministic dynamics is analyzed. Then, we study the effect of the load diversity, investigating four different disorder probability distributions (DPDs) ranging from the case of the Gaussian DPD to the case of the uniform with finite support DPD. We show that stronger regularity of the DPD results in faster mixing, which is similar to the Landau damping in plasma physics. Our theoretical analysis is supported by extensive numerical validation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Feasibility of a multigroup Boltzmann–Fokker–Planck solution for electron beam dose calculations

Legacy nuclear-reactor Boltzmann solvers start clinical deployment as an alternative to Monte Carlo (MC) codes and Fermi–Eyges semiemprical models in radiation oncology treatment planning. Today’s certified clinical solvers are limited to photon beams. In this paper, ELECTR, a state-of-the-art multigroup electron cross sections generation module in NJOY is presented and validated against Lockwood’s calorimetric measurements, EGS-nrc and GEANT-4 for 1–20 MeV unidirectional electron beams. The nuclear-reactor DRAGON-5 solver is upgraded to access the library and solve the Boltzmann–Fokker–Planck (BFP) equation. A variety of heterogeneous radiotherapy and radiosurgery phantom configurations were used for validation purpose. Case studies include a thorax benchmark, that of a typical breast Intra-Operative Radiotherapy and a high-heterogeneity patient-like benchmark. For all beams, 100% of the water voxels satisfied the American Association of Physicists in Medicine accuracy criterion for a BFP-MC dose error below 2%. At least, 97.0% of adipose, muscle, bone, lung, tumor and breast voxels satisfied the 2% criterion. The average BFP-MC relative error was about 0.56% for all voxels, beams and materials combined. By irradiating homogeneous slabs from Z = 1 (hydrogen) to Z = 99 (einsteinium), we reported performance and defects of the CEPXS mode [US. Sandia National Lab., SAND-89-1685] in ELECTR for the entire periodic table. For all Lockwood’s benchmarks, NJOY-DRAGON dose predictions are within the experimental data precision for 98% of voxels.

42 ENGINEERING↗
DOE OSTI2020

Quantum scars of bosons with correlated hopping

Abstract Recent experiments on Rydberg atom arrays have found evidence of anomalously slow thermalization and persistent density oscillations, which have been interpreted as a many-body analog of the phenomenon of quantum scars. Periodic dynamics and atypical scarred eigenstates originate from a “hard” kinetic constraint: the neighboring Rydberg atoms cannot be simultaneously excited. Here we propose a realization of quantum many-body scars in a 1D bosonic lattice model with a “soft” constraint in the form of density-assisted hopping. We discuss the relation of this model to the standard Bose-Hubbard model and possible experimental realizations using ultracold atoms. We find that this model exhibits similar phenomenology to the Rydberg atom chain, including weakly entangled eigenstates at high energy densities and the presence of a large number of exact zero energy states, with distinct algebraic structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effect of dislocation pile-up on size-dependent yield strength in finite single-crystal micro-samples

Recent research has explained that the steeply increasing yield strength in metals depends on decreasing sample size. In this work, we derive a statistical physical model of the yield strength of finite single-crystal micro-pillars that depends on single-ended dislocation pile-up inside the micro-pillars. We show that this size effect can be explained almost completely by considering the stochastic lengths of the dislocation source and the dislocation pile-up length in the single-crystal micro-pillars. The Hall–Petch-type relation holds even in a microscale single-crystal, which is characterized by its dislocation source lengths. Our quantitative conclusions suggest that the number of dislocation sources and pile-ups are significant factors for the size effect. They also indicate that starvation of dislocation sources is another reason for the size effect. Moreover, we investigated the explicit relationship between the stacking fault energy and the dislocation “pile-up” effect inside the sample: materials with low stacking fault energy exhibit an obvious dislocation pile-up effect. Our proposed physical model predicts a sample strength that agrees well with experimental data, and our model can give a more precise prediction than the current single arm source model, especially for materials with low stacking fault energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Exploration of lattice Hamiltonians for functional and structural discovery via Gaussian process-based exploration–exploitation

Statistical physics models ranging from simple lattice to complex quantum Hamiltonians are one of the mainstays of modern physics that have allowed both decades of scientific discovery and provided a universal framework to understand a broad range of phenomena from alloying to frustrated and phase separated materials to quantum systems. Traditionally, exploration of the phase diagrams corresponding to multidimensional parameter spaces of Hamiltonians was performed using a combination of basic physical principles, analytical approximations, and extensive numerical modeling. However, exploration of complex multidimensional parameter spaces is subject to the classic dimensionality problem, and the behaviors of interest concentrated on low dimensional manifolds remain undiscovered. Here, we demonstrate that a combination of exploration and exploration–exploitation with Gaussian process modeling and Bayesian optimization allows effective exploration of the parameter space for lattice Hamiltonians and effectively maps the regions at which specific macroscopic functionalities or local structures are maximized. We argue that this approach is general and can be further extended well beyond the lattice Hamiltonians to effectively explore the parameter space of more complex off-lattice and dynamic models.

42 ENGINEERING↗
DOE OSTI2020

Tuning the quantumness of simple Bose systems: A universal phase diagram

We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried out, providing essentially exact numerical results on the thermodynamic properties. The theoretical model used here provides a realistic and remarkably general framework for describing simple Bose systems ranging from crystals to normal fluids to superfluids and gases. The interplay between particle interactions on the one hand and quantum indistinguishability and delocalization on the other hand is characterized by a single quantumness parameter, which can be tuned to engineer and explore different regimes. Taking advantage of the rare combination of the versatility of the many-body Hamiltonian and the possibility for exact computations, we systematically investigate the phases of the systems as a function of pressure (P) and temperature (T), as well as the quantumness parameter. Here, we show how the topology of the phase diagram evolves from the known case of 4 He, as the system is made more (and less) quantum, and compare our predictions with available results from mean-field theory. Possible realization and observation of the phases and physical regimes predicted here are discussed in various experimental systems, including hypothetical muonic matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Remarks on mechanical approach to observable Universe

We consider the Universe deep inside the cell of uniformity. At these scales, the Universe is filled with inhomogeneously distributed discrete structures (galaxies, groups and clusters of galaxies), which perturb the background Friedmann model. Here, the mechanical approach (Eingorn and Zhuk, 2012) is the most appropriate to describe the dynamics of the inhomogeneities which is defined, on the one hand, by gravitational potentials of inhomogeneities and, on the other hand, by the cosmological expansion of the Universe. In this paper, we present additional arguments in favor of this approach. First, we estimate the size of the cell of uniformity. With the help of the standard methods of statistical physics and for the galaxies of the type of the Milky Way and Andromeda, we get that it is of the order of 190 Mpc which is rather close to observations. Then, we show that the nonrelativistic approximation (with respect to the peculiar velocities) is valid for z∼<10, i.e. approximately for 13 billion years from the present moment. We consider scalar perturbations and, within the ΛCDM model, justify the main equations. Moreover, we demonstrate that radiation can be naturally incorporated into our scheme. This emphasizes the viability of our approach. This approach gives a possibility to analyze different cosmological models and compare them with the observable Universe. For example, we indicate some problematic aspects of the spatially flat models. Such models require a rather specific distribution of the inhomogeneities to get a finite potential at any points outside gravitating masses. We also criticize the application of the Schwarzschild-de Sitter solution to the description of the motion of test bodies on the cosmological background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Quantum theory of the classical: quantum jumps, Born’s Rule and objective classical reality via quantum Darwinism

Here, the emergence of the classical world from the quantum substrate of our Universe is a long-standing conundrum. In this paper, I describe three insights into the transition from quantum to classical that are based on the recognition of the role of the environment. I begin with the derivation of preferred sets of states that help to define what exists—our everyday classical reality. They emerge as a result of the breaking of the unitary symmetry of the Hilbert space which happens when the unitarity of quantum evolutions encounters nonlinearities inherent in the process of amplification—of replicating information. This derivation is accomplished without the usual tools of decoherence, and accounts for the appearance of quantum jumps and the emergence of preferred pointer states consistent with those obtained via environment-induced superselection, or einselection . The pointer states obtained in this way determine what can happen—define events—without appealing to Born’s Rule for probabilities. Therefore, p k = |ψ k | 2 can now be deduced from the entanglement-assisted invariance, or envariance —a symmetry of entangled quantum states. With probabilities at hand, one also gains new insights into the foundations of quantum statistical physics. Moreover, one can now analyse the information flows responsible for decoherence. These information flows explain how the perception of objective classical reality arises from the quantum substrate: the effective amplification that they represent accounts for the objective existence of the einselected states of macroscopic quantum systems through the redundancy of pointer state records in their environment—through quantum Darwinism .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Robust finite-temperature many-body scarring on a quantum computer

Mechanisms for suppressing thermalization in disorder-free many-body systems, such as Hilbert space fragmentation and quantum many-body scars, have recently attracted much interest in foundations of quantum statistical physics and potential quantum information processing applications. However, their sensitivity to realistic effects such as finite temperature remains largely unexplored. Here, we have utilized IBM's Kolkata quantum processor to demonstrate an unexpected robustness of quantum many-body scars at finite temperatures when the system is prepared in a thermal Gibbs ensemble. We identify such robustness in the PXP model, which describes quantum many-body scars in experimental systems of Rydberg atom arrays and ultracold atoms in tilted Bose-Hubbard optical lattices. By contrast, other theoretical models which host exact quantum many-body scars are found to lack such robustness and their scarring properties quickly decay with temperature. Our study sheds light on the important differences between scarred models in terms of their algebraic structures, which impacts their resilience to finite temperature. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3

In order to provide a comprehensive theoretical description of MgSiO 3 at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 10 4 to 10 8 K and from 0.321 to 64.2 g/cm -3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. Finally, we observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗