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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dynamic and weak electric double layers in ultrathin nanopores

The unique properties of aqueous electrolytes in ultrathin nanopores have drawn a great deal of attention in a variety of applications, such as power generation, water desalination, and disease diagnosis. Inside the nanopore, at the interface, properties of ions differ from those predicted by the classical ionic layering models (e.g., Gouy–Chapman electric double layer) when the thickness of the nanopore approaches the size of a single atom (e.g., nanopores in a single-layer graphene membrane). Here, using extensive molecular dynamics simulations, the structure and dynamics of aqueous ions inside nanopores are studied for different thicknesses, diameters, and surface charge densities of carbon-based nanopores [ultrathin graphene and finite-thickness carbon nanotubes (CNTs)]. The ion concentration and diffusion coefficient in ultrathin nanopores show no indication of the formation of a Stern layer (an immobile counter-ionic layer) as the counter-ions and nanopore atoms are weakly correlated in time compared to the strong correlation observed in thick nanopores. The weak correlation observed in ultrathin nanopores is indicative of a weak adsorption of counter-ions onto the surface compared to that of thick pores. The vanishing counter-ion adsorption (ion–wall correlation) in ultrathin nanopores leads to several orders of magnitude shorter ionic residence times (picoseconds) compared to the residence times in thick CNTs (seconds). The results of this study will help better understand the structure and dynamics of aqueous ions in ultrathin nanopores.

2D materials↗
DOE OSTI2022

Development and testing of a solar flux heating freeze recovery system for molten salt parabolic troughs

A major obstacle preventing commercialization of molten salt parabolic trough plants is freeze protection and recovery of the solar field. One of the most common nitrate salt compositions under consideration allows for solar field outlet temperatures up to 565°C and begins solidifying above 240°C. Using molten salt directly in the solar field can significantly reduce thermal energy storage costs and the higher temperature compared to oil heat transfer fluids can power a more efficient power cycle, but the very high freezing point is cause for concern. This work builds on a previous modeling effort investigating different methods for melting Solar Salt frozen in the solar field, which suggested the viability of a novel solar heating method to lower costs of the freeze protection system. In this work higher fidelity models are developed to better investigate the melting process with a more detailed 3D geometry which includes the insulated bellows. The thermal-fluid model of the melting process is updated to include temperature dependent density and data for solid phase properties. In addition, a finite element model is developed to resolve thermal stresses at the point with highest thermal gradients. Results with the new model confirm the viability of using controllable solar flux heating to thaw salt frozen in the solar field without damaging the receiver; however, the presence of non-illuminated sections significantly slows down the melting process. Solar heating simulations with pauses off-sun of 120 and 60 s require 18.5 and 11.9 h to melt salt from a night-time temperature of 10°C with 1000 W m2 DNI, which results in maximum thermal stresses of 48.2 and 53.5 MPa, respectively. Adding 150 W m−1 to the solar heating simulation with a 60 s pause off-sun decreases both the melt time and thermal stresses due to the more uniform heating, suggesting a combined heating method may be the best option.

14 SOLAR ENERGY↗
DOE OSTI2022

Quantum phase transitions in a model Hamiltonian exhibiting entangled simultaneous fermion-pair and exciton condensations

Quantum states of a novel Bose-Einstein condensate, in which both fermion-pair and exciton condensations are simultaneously present, have recently been realized theoretically in a model Hamiltonian system. Here, in this study, we identify quantum phase transitions in that model between fermion-pair and exciton condensations based on a geometric analysis of the convex set of ground-state two-particle reduced density matrices (2-RDMs). The 2-RDM set provides a finite representation of the infinite parameter space of Hamiltonians that readily reveals a fermion-pair condensate phase and two distinct exciton condensate phases, as well as the emergence of first- and second-order phase transitions as the particle number of the system is increased. The set, furthermore, shows that the fermion-exciton condensate (FEC) lies along the second-order phase transition between the exciton and fermion-pair condensate phases. The detailed information about the exciton and fermion-pair phases, the forces behind these phases, as well as their associated transitions provides additional insight into the formation of the FEC condensate, which we anticipate will prove useful in its experimental realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

How quantum phases on cylinders approach the two-dimensional limit

We consider the properties of $T$ = $0$ quantum phases of matter - especially superconducting and analogous spin-liquid phases - on infinite cylinders of width $L$ ⊥ and analyze the ways in which the $L$ ⊥ → ∞ (two-dimensional, 2d) limit is approached. This problem is interesting in its own right but is particularly important in the context of extrapolating accessible density matrix renormalization group (DMRG) results on model strongly interacting problems to the desired 2d limit. In conclusion, various methods for drawing firm conclusions about the quantum phases in 2d from relatively small $L$ ⊥ results are illustrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Performance Testing of an Integrated Magnetic Power Take-Off

A wave energy converter (WEC) and the power take-off (PTO) generator system can be represented by using a mass-spring-dampener model. By incorporating a negative stiffness spring within the PTO, the overall stiffness of the PTO can be lowered allowing the impedance of the PTO to be more closely matched with the WEC. By designing for impedance matching the WEC can greatly enhance its power generation capability. This project has involved the design, fabrication and testing of a new type of linear-stroke length and rotary stroke length adjustable negative stiffness magnetic springs for use within a wave energy converter (WEC). The magnetic springs were studied by using 3-D finite element analysis with the objective of creating high energy density and a long linear stroke length. After the construction and testing of both a proof-of-principle adjustable linear and rotary magnetic spring prototype the rotary (torsional) magnetic spring was selected for scaling up analysis. The selected scaled-up proof-of-principle magnetic spring had a peak torque of 850 Nm with a ±45 degree stroke length. By translating the inner rotor relative to the outer rotor, the stiffness could be adjusted to be either negative or positive stiffness. During this project a magnetic lead screw was also studied, and it was shown that by combining the magnetic lead screw with a linearly translating magnetic spring a very long rotary stroke length could be attained. However, as the magnetic lead screw increased complexity and reduced overall energy density relative to a rotary (torsional) spring, this design approach was not further pursed. Dynamometer testing of the variable stiffness magnetic springs was first completed by Portland State University and following this the magnetic spring performance was independently verified by Sandia National Laboratory (Sandia). A WEC analysis when using a variable stiffness magnetic spring was completed by using the WecOptTool. WecOptTool is an open-source WEC optimization software developed by Sandia that supports efficient power take-off (PTO) and control optimization. Wave condition data from the Oregon PacWave test-site was used in this study. The analysis showed that a WEC with a tunable stiffness value could consistently achieve about 80% of its maximum theoretical power production. The use of a tunable stiffness WEC, rather than zero-stiffness or a constant stiffness WEC was also shown to lead to a smaller maximum PTO force requirement. The variable stiffness magnetic spring was integrated into an experimental WEC developed by Sandia, called a Wave-Bot. Sandia successfully completed water-tank testing of the Wave-Bot at the Navy’s Carderock, Maryland, wave-basin test site. The wave-basin testing helped to experimentally demonstrate the operating capabilities and increased power generation capability of a WEC containing an integrated variable stiffness magnetic spring. A WEC capacity factor analysis was also completed. The capacity factor was defined as the ratio of annual average WEC generator power to the maximum (RMS) generated power. This capacity factor provided a means of identifying the ratio of potential revenue to cost. It was calculated that if a tunable variable stiffness magnetic spring has RMS constraints it could operate with a capacity factor above 30%. This is comparable to a wind turbine’s capacity factor.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Validation of high-fidelity ion cyclotron range of frequencies antenna coupling simulations in full 3D geometry against experiments in the ASDEX Upgrade tokamak

We address the validation of finite elements ion cyclotron range of frequencies (ICRF) antenna coupling simulation against experiments performed in the ASDEX Upgrade tokamak. Measurements of the loading resistance in ICRF-heated, magnetically-perturbed 3D plasma discharges are compared against numerical predictions of the RAPLICASOL code. To this end, the 3D induction field and the 3D density profile are modeled by concatenating the PARVMEC, BMW and EMC3-EIRENE codes. The 3D density is input to RAPLICASOL, where full-wave simulations are performed on a finite element mesh retaining full 3D geometry in the ICRF antenna model and the plasma description. The results are further compared with RAPLICASOL simulations using a 1D density profile as measured at the outboard midplane in the same experiments. We find that simulations using a 1D density profile overestimate the change in loading resistance by a factor of ~197 -248%, while simulations using the full 3D density profile are in agreement with experiments within a factor ~16%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Bound-preserving finite element approximations of the Keller–Segel equations

We report this paper aims to develop numerical approximations of the Keller–Segel equations that mimic at the discrete level the lower bounds and the energy law of the continuous problem. We solve these equations for two unknowns: the organism (or cell) density, which is a positive variable, and the chemoattractant density, which is a non-negative variable. We propose two algorithms, which combine a stabilized finite element method and a semi-implicit time integration. The stabilization consists of a nonlinear artificial diffusion that employs a graph-Laplacian operator and a shock detector that localizes local extrema. As a result, both algorithms turn out to be nonlinear and can generate cell and chemoattractant numerical densities fulfilling lower bounds. However, the first algorithm requires a suitable constraint between the space and time discrete parameters, whereas the second one does not. We design the latter to attain a discrete energy law on acute meshes. We report some numerical experiments to validate the theoretical results on blowup and nonblowup phenomena. In the blowup setting, we identify a locking phenomenon that relates the L ∞ (Ω)-norm to the L 1 (Ω)-norm limiting the growth of the singularity when supported on a macroelement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proof of the universal density of charged states in QFT

We prove a recent conjecture by Harlow and Ooguri concerning a universal formula for the charged density of states in QFT at high energies for global symmetries associated with finite groups. An equivalent statement, based on the entropic order parameter associated with charged operators in the thermofield double state, was proven in a previous article by Casini, Huerta, Pontello, and the present author. Here we describe how the statement about the entropic order parameter arises, and how it gets transformed into the universal density of states. The use of the certainty principle, relating the entropic order and disorder parameters, is crucial for the proof. We remark that although the immediate application of this result concerns charged states, the origin and physics of such density can be understood by looking at the vacuum sector only. We also describe how these arguments lie at the origin of the so-called entropy equipartition in these type of systems, and how they generalize to QFT’s on non-compact manifolds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Many-body quantum dynamics slows down at low density

We study quantum many-body systems with a global U(1) conservation law, focusing on a theory of N interacting fermions with charge conservation, or N interacting spins with one conserved component of total spin. We define an effective operator size at finite chemical potential through suitably regularized out-of-time-ordered correlation functions. The growth rate of this density-dependent operator size vanishes algebraically with charge density; hence we obtain new bounds on Lyapunov exponents and butterfly velocities in charged systems at a given density, which are parametrically stronger than any Lieb-Robinson bound. We argue that the density dependence of our bound on the Lyapunov exponent is saturated in the charged Sachdev-Ye-Kitaev model. We also study random automaton quantum circuits and Brownian Sachdev-Ye-Kitaev models, each of which exhibit a different density dependence for the Lyapunov exponent, and explain the discrepancy. We propose that our results are a cartoon for understanding Planckian-limited energy-conserving dynamics at finite temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Experimental Assessment of Elastic Modulus vs. Relative Density for Stretch- and Bend-Dominated Lattices

This project was designed to study the possibility of using structural properties of lattices to replicate the material properties of certain hard to manufacture designs and use topology optimization to determine the lattice type and density required to mimic these properties. The integration of additively manufactured lattice structures with topology optimization highlights the need for well characterized mechanical properties and uncertainty analyses to insure these optimized structures respond as predicted. Stereolithographically printed octet and rhombic dodecahedron lattices were manufactured at 10%, 25% and 65% density by volume. As a separate task, yet integrated into this work, finite element analysis (FEA) was used to predict the printed lattice’s mechanical properties, which were then compared to our experimental results. After comparing FEA and experimentallymeasured elastic moduli, it was determined that the FEA provides highly reliable predictions for the modulus of these printed lattice structures. These lattices also exhibited greater tensile stiffness than that of the solid material demonstrating the flexibility that lattices provide to designing parts with designer structural properties. The accurate printing and reliable modeling of these lattices will enable topology optimization of complex parts from well-characterized rhombic dodecahedron and octet lattice structures of varying densities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Two-body weak currents in heavy nuclei

In light and medium-mass nuclei, two-body weak currents from chiral effective field theory account for a significant portion of the phenomenological quenching of Gamow-Teller transition matrix elements. Here we examine the systematic effects of two-body axial currents on Gamow-Teller strength and β-decay rates in heavy nuclei within energy-density functional theory. Using a Skyrme functional and the charge-changing finite amplitude method, we add the contributions of two-body currents to the usual one-body linear response in the Gamow-Teller channel, both exactly and though a densitymatrix expansion. The two-body currents, as expected, usually quench both summed Gamow-Teller strength and decay rates, but by an amount that decreases as the neutron excess grows. They can enhance individual low-lying transitions, however, leading to decay rates that are quite different from those that an energy-independent quenching would produce, particularly in neutron-rich nuclei. We show that both these effects are related to changes in the total nucleon density as the number of neutrons increases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Charge density wave order on a $\textit{π}$-flux square lattice

The effect of electron-phonon coupling on Dirac fermions was recently explored numerically on a honeycomb lattice, leading to precise quantitative values for the finite temperature and quantum critical points. In this paper, we use the unbiased determinant quantum Monte Carlo method to study the Holstein model on a half-filled staggered-flux square lattice and compare the results with the honeycomb lattice geometry, presenting results for a range of phonon frequencies 0.1 ≤ $\omega$ ≤ 2.0. In this work, we find that the interactions give rise to charge density wave order, but only above a finite coupling strength $\gamma_{\text{crit}}$. The transition temperature is evaluated and presented in a $T_{c^{–λ}}$ phase diagram. An accompanying mean-field theory calculation also predicts the existence of a quantum phase transition, but at a substantially smaller coupling strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Trajectory sampling and finite-size effects in first-principles stopping power calculations

Abstract Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either costly averages over multiple calculations or ad hoc selection of a representative ion trajectory. We consider a broadly applicable, quantitative metric for evaluating and optimizing trajectories in this context. This methodology enables rigorous analysis of the failure modes of various common trajectory choices in crystalline materials. Although randomly selecting trajectories is common practice in stopping power calculations in solids, we show that nearly 30% of random trajectories in an FCC aluminum crystal will not representatively sample the material over the time and length scales feasibly simulated with TDDFT, and unrepresentative choices incur errors of up to 60%. We also show that finite-size effects depend on ion trajectory via “ouroboros” effects beyond the prevailing plasmon-based interpretation, and we propose a cost-reducing scheme to obtain converged results even when expensive core-electron contributions preclude large supercells. This work helps to mitigate poorly controlled approximations in first-principles stopping power calculations, allowing 1–2 order of magnitude cost reductions for obtaining representatively averaged and converged results.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A multi-dimensional Child–Langmuir law for any diode geometry

While prior theoretical studies of multi-dimensional space-charge limited current (SCLC) assumed emission from a small patch on infinite electrodes, none have considered emission from an entire finite electrode. In this paper, we apply variational calculus (VC) and conformal mapping, which have previously been used to derive analytic solutions for SCLC density (SCLCD) for nonplanar one-dimensional geometries, to obtain mathematical relationships for any multi-dimensional macroscopic diode with finite cathode and anode. We first derive a universal mathematical relationship between space-charge limited potential and vacuum potential for any diode and apply this technique to determine SCLCD for an eccentric spherical diode. We then apply VC and the Schwartz–Christoffel transformation to derive an exact equation for SCLCD in a general two-dimensional planar geometry with emission from a finite emitter. Particle-in-cell simulations using VSim agreed within 4%–13% for a range of ratios of emitter width to gap distance using the thinnest electrodes practical for the memory constraints of our hardware, with the difference partially attributed to the theory's assumption of infinitesimally thin electrodes. After generalizing this approach to determine SCLCD for any orthogonal diode as a function of only the vacuum capacitance and vacuum potential, we derive an analytical formulation of the three-dimensional Child–Langmuir law for finite parallel rectangular and disk geometries. These results demonstrate the utility for calculating SCLCD for any diode geometry using vacuum capacitance and vacuum potential, which are readily obtainable for many diode geometries, to guide experiment and simulation development.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Grey Galaxies’ as an endpoint of the Kerr-AdS superradiant instability

Kerr-AdS d+1 black holes for d ≥ 3 suffer from classical superradiant instabilities over a range of masses above extremality. We conjecture that these instabilities settle down into Grey Galaxies (GGs) — a new class of coarse-grained solutions to Einstein’s equations which we construct in d = 3. Grey Galaxies are made up of a black hole with critical angular velocity ω = 1 in the ‘centre’ of AdS, surrounded by a large flat disk of thermal bulk gas that revolves around the centre of AdS at the speed of light. The gas carries a finite fraction of the total energy, as its parametrically low energy density and large radius are inversely related. GGs exist at masses that extend all the way down to the unitarity bound. Their thermodynamics is that of a weakly interacting mix of Kerr-AdS black holes and the bulk gas. Their boundary stress tensor is the sum of a smooth ‘black hole’ contribution and a peaked gas contribution that is delta function localized around the equator of the boundary sphere in the large N limit. We also construct another class of solutions with the same charges; ‘Revolving Black Holes (RBHs)’. RBHs are macroscopically charged SO(d, 2) descendants of AdS-Kerr solutions, and consist of ω = 1 black holes revolving around the centre of AdS at a fixed radial location but in a quantum wave function in the angular directions. RBH solutions are marginally entropically subdominant to GG solutions and do not constitute the endpoint of the superradiant instability. Nonetheless, we argue that supersymmetric versions of these solutions have interesting implications for the spectrum of supersymmetric states in, e.g. N = 4 Yang-Mills theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two phases in the film and the substrate. In this work, we develop a model for studying the energetics of these thin film systems, including the effects of both lattice mismatch and capillary forces due to interface curvature. Each phase is incorporated into the model using a phase indicator function, and we introduce the capillary forces as body forces using a vector density representation of the interface. The model is implemented using the finite element method to study the deformation of the thin film which is composed of Au nanopillars embedded in a La 0.7 Sr 0.3 MnO 3 (LSMO) matrix on an SrTiO 3 (STO) substrate. Further, the results suggest that the total energy is lowest for random configurations of pillars compared to ordered square and hexagonal lattice configurations, consistent with the random distribution of pillars found in experiments. Furthermore, we find that the interfacial energy dominates the total energy of each configuration, suggesting that interfacial energy in the system is an important design parameter for nanocomposite growth, along with the lattice mismatch.

36 MATERIALS SCIENCE↗