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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effective $\mathbb{Z}_{3}$ model for finite-density QCD with tensor networks

The tensor renormalization group is a promising numerical method used to study lattice statistical field theories. However, this approach is computationally expensive in 2+1 and 3+1 dimensions. Here we use tensor renormalization group methods to study an effective three-dimensional $\mathbb{Z}_{3}$ model for the heavy-quark, high-temperature, strong-coupling limit of single-flavor 3+1 dimensional quantum chromodynamics. Our results are cross-checked using the worm Monte Carlo algorithm. We present the phase diagram of the model through the measurement of the Polyakov loop, the nearest-neighbor Polyakov loop correlator, and their susceptibilities. The tensor renormalization group results are in good agreement with the literature

Bloch, Jacques↗
DOE OSTI2022

Entanglement, partial set of measurements, and diagonality of the density matrix in the parton model

To study quantum properties of the hadron wavefunction at small x, we derived the reduced density matrix for soft gluons in the CGC framework. We explicitly showed that the reduced density matrix is not diagonal in the particle number basis. The off-diagonal components are usually ignored in the conventional parton model. We thus defined the density matrix of ignorance by keeping only the part of the reduced density matrix which can be probed in a limited set of experimental measurements. We calculated Von Neumann entropy for both the reduced and ignorance density matrices. The entropy of ignorance is always greater than the entanglement entropy (computed drom the reduced density matrix) of gluons. Finally, we showed that the CGC reduced density matrix for soft gluons can be diagonalized in a thermal basis with Boltzmann weights suggesting thermalization of new quasi-particle states which we dubbed entangolons.

Duan, Haowu↗
DOE OSTI2018

SU(3) quantum spin ladders as a regularization of the CP(2) model at non-zero density: From classical to quantum simulation

Quantum simulations would be highly desirable in order to investigate the finite density physics of QCD. (1+1)-d CP(N−1) quantum field theories are toy models that share many important features of QCD: they are asymptotically free, have a non-perturbatively generated massgap, as well as θ-vacua. SU(N) quantum spin ladders provide an unconventional regularization of CP(N−1) models that is well-suited for quantum simulation with ultracold alkaline-earth atoms in an optical lattice. In order to validate future quantum simulation experiments of CP(2) models at finite density, here we use quantum Monte Carlo simulations on classical computers to investigate SU(3) quantum spin ladders at non-zero chemical potential. This reveals a rich phase structure, with single- or double-species Bose–Einstein “condensates”, with or without ferromagnetic order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2018

Multi-Scale Modeling of Low-Density Carbon-Phenolic Ablators

Protecting a spacecraft during atmospheric entry is one of highest risk factors that needs to be mitigated during design of a space exploration mission. At entry speeds from space, air turns into high-temperature plasma, and spacecraft Thermal Protection Systems (TPS) are needed to protect the vehicle payload. Modern successful material architectures of spacecraft shields use a porous carbon fiber substrate impregnated with phenolic as an ablator material. In the lecture, efforts to build a Predictive Material Modeling framework for porous ablators from micro-scale to macro-scale will be presented. Several numerical methods and techniques will be summarized that use voxelized images to compute geometrical properties of the porous substrate. These computed properties include porosity, specific surface area and tortuosity that are otherwise indirectly measured through experimental techniques. Direct simulation Monte Carlo (DSMC), a particle-based method for approximating the Boltzmann equation, is used to compute the permeability coefficient of the porous substrate based on its digitized representation. The method computes the flow within the microstructure, where the size of the pores may approach the mean-free-path of the flow. Finally, a high-fidelity model implemented in PATO (Porous-material Analysis Toolbox) is discussed, and some examples of ablative material response are presented, including for the first time 3D simulations of the full tiled heat shield for the Mars Science Laboratory (MSL) capsule.

Ablators↗
DOE OSTI2024

Dielectronic satellite emission from a solid-density Mg plasma: Relationship to models of ionization potential depression

Here, we report on experiments where solid-density Mg plasmas are created by heating with the focused output of the Linac Coherent Light Source x-ray free-electron laser. We study the K-shell emission from the helium- and lithium-like ions using Bragg crystal spectroscopy. Observation of the dielectronic satellites in lithium-like ions confirms that the M-shell electrons appear bound for these high charge states. An analysis of the intensity of these satellites indicates that when modeled with an atomic-kinetics code, the ionization potential depression model employed needs to produce depressions for these ions which lie between those predicted by the well known Stewart-Pyatt and Ecker-Kroll models. These results are largely consistent with recent density functional theory calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

A photochemical equilibrium model for ionospheric conductivity

A photochemical equilibrium model of the high-latitude ionosphere has been developed. This model provides densities of the ionospheric constituents, N2(+), O2(+), O(+), and NO(+), from 85 km to approximately 220 km. These densities are then used to calculate Pedersen and Hall conductivities. A comparison of the model results with Arecibo and Chatanika radar observations was made, covering periods of solar minimum and solar maximum. The comparison showed the model to predict ionospheric densities to within 50 percent and conductivities to within 40 percent in the illuminated portion of the ionosphere. In regions of electron precipitation, the model showed good agreement with measurements. Results of this study indicate the following: (1) ionospheric conductivity increases by a factor of about 1.6 from solar minimum to solar maximum conditions, (2) the portion of the ionosphere above 170 km can contribute as much as 40 percent during daylight and 80 percent during nighttime to the total height-integrated Pedersen conductivity, and (3) the ratio of the height-integrated Hall to Pedersen conductivities is approximately 1.1-1.3 for sunlit conditions; this is appreciably lower than the value of 2 found in previous studies. These and other factors indicate that, under certain conditions, the height-integrated Pedersen conductivity may be as much as 2-3 times larger than previously reported.

Rasmussen, C. E.↗
NASA NTRS1983

Comparison of model high-lititude electron densities with Millstone Hill observations

The predictions of a high-latitude ionospheric model are compared with the diurnal variations of plasma convection velocities and electron densities observed at Millstone Hill on a geomagnetically moderately active day near equinox. The observed convection pattern was consistent with a two-cell, asymmetric pattern with enhanced plasma flow in the dusk sector, with flow speeds reaching 1.5 km/s. In the dusk strong convection cell, the falloff of the magnetospheric potential with latitude was proportional to the inverse of the sine of colatitude to the fourth power. On the dayside, a region of high density occurred at 500 km in the 1000-1900 LT sector. The nocturnal midlatitude trough was deepest and widest and reached its most equatorward position in the morning sector. The model, which is based on average auroral precipitation fluxes, can describe the gross features of the enhanced densities in the auroral zone.

Sojka, J. J.↗
DOE OSTI2022

Charge singlets and orbital-selective charge density wave transitions

The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding Cation Selectivity in Carbon Nanopores with Hybrid First-Principles/Continuum Simulations: Implications for Water Desalination and Separation Technologies

Understanding ion adsorption in porous carbons is crucial for a range of technologies, including water desalination and energy storage. In this work, we combined density functional theory with a continuum solvation model to investigate thermodynamics and kinetics of the adsorption process of alkali metal ions from aqueous solutions into carbon nanopores with different sizes and geometries. We found that cations with a larger ionic radius are more favorable to enter the nanopores because of a lower energy penalty of dehydration. In addition, the pore size and geometry were found to have a significant impact on the ion–pore interaction under confinement and cation selectivity. Our study highlights a complex interplay among nanopore geometry, ion size, and hydration on the cation adsorption selectivity, suggesting that tuning the porosity could represent a general strategy for improving ion separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

Strain-engineering of bimetallic nanomaterials is an important design strategy for developing new catalysts. In this paper, we introduce an approach for including strain effects into a recently introduced, density functional theory (DFT)-based alloy stability model. The model predicts adsorption site stabilities in nanoparticles and connects these site stabilities with catalytic reactivity and selectivity. Strain-based dependencies will increase the model’s accuracy for nanoparticles affected by finite-size effects. In addition to the stability of small nanoparticles, strain also influences the heat of adsorption of epitaxially grown metal-on-metal adlayers. In this respect, we successfully benchmark the strain-including alloy stability model with previous experimentally determined trends in the heats of adsorption of Au and Cu adlayers on Pt (111). For these systems, our model predicts stronger bimetallic interactions in the first monolayer than monometallic interactions in the second monolayer. We explicitly quantify the interplay between destabilizing strain effects and the energy gained by forming new metal–metal bonds. While tensile strain in the first Cu monolayer significantly destabilizes the adsorption strength, compressive strain in the first Au monolayer has a minimal impact on the heat of adsorption. Hence, this study introduces and, by comparison with previous experiments, validates an efficient DFT-based approach for strain-engineering the stability, and, in turn, the catalytic performance, of active sites in bimetallic alloys with atomic level resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A modeling framework for optimizing current density in four-terminal tandem solar cells: A case study on GaAs/Si tandem

Here we present a modeling framework to quantify current density losses and determine optimization steps for four-terminal tandem solar cells, which consist of a high-bandgap thin-film top cell and an industrial-type Si wafer bottom cell. We demonstrate the framework on the example of a 21.3% efficient stacked four-terminal GaAs/Si tandem solar cell. In a first step, we develop an optical model for stacked tandem configuration and carry out the current loss analysis for this tandem device. Photon absorption in the tandem is broken down into different channels. All parasitic absorptions that do not contribute to current generation are considered part of a loss channel. In a second step, we quantify the potential current gains from single-parameter optimizations, the redistribution of photon losses into other channels, and the synergistic gains that can be achieved by co-optimization. Finally, using the simulation model, we are able to determine the best sequence of optimizing the short-circuit current density in the GaAs/Si tandem solar cell to possibly achieve 37.8 mA/cm 2 with experimentally feasible parameters.

14 SOLAR ENERGY↗
DOE OSTI2022

Microstructure in matrix elements

We investigate the simple model of Pennington, Shenker, Stanford and Yang for modeling the density matrix of Hawking radiation, but further include dynamics for EOW branes behind the horizon. This allows interactions that scatter one interior state to another, and also allows EOW loops. At strong coupling, we find that EOW states are no longer random; the ensemble has collapsed, and coupling constants encode the microscopic matrix elements of Hawking radiation. This suggests strong interior dynamics are important for understanding evaporating black holes, without any ensemble average. In this concrete model the density matrix of the radiation deviates from the thermal state, small off-diagonal fluctuations encode equivalences between naively orthogonal states, and bound the entropy from above. For almost evaporated black holes the off-diagonal terms become as large as the diagonal ones, eventually giving a pure state. We also find the unique analytic formula for all Renyi entropies.

2D gravity↗
NASA NTRS1981

The abundance and excitation of the carbon chains in interstellar molecular clouds

Emission lines from the carbon chains HC3N, HC5N, HC7N and HC9N were observed at 3 mm, 7 mm, and 1.4 cm in a number of dark clouds, Orion A and IRC(plus)10216. Non-LTE models were constructed to describe excitation and column densities. Component models for the Taurus dark cloud TMC-1 suggested that relative molecular abundances do not vary substantially along the cloud ridge, whereas the H2 density does by a factor of three. Data available for other dark clouds showed that the decrease in abundance with length from one carbon chain to the next is nearly constant, being close to 2.3. The decline in carbon chain abundance with length is steeper in Orion KL than in dark clouds by a factor of approximately four. Abundance ratios derived for the carbon star IRC(plus)10216 are uncertain, due to difficulties in modeling excitation rates in this environment.

Bujarrabal, V.↗
DOE OSTI2025

Predicting the evolution of biomass bulk density through feedstock preprocessing: Discrete element modeling, regression analysis, and pilot-scale validation

Bulk density is an important material property of biomass feedstocks, influencing handling, storage, transport costs, and conversion efficiency. In this study, predictive regression models for loose and tapped bulk densities of Alamo and Cave-in-Rock switchgrass are developed using a comprehensive dataset generated via calibrated bonded-sphere discrete element method (DEM) simulations. Here, a key contribution of this study is the use of a DEM-based approach, which correlates density with moisture content and particle size distribution parameters and enables analysis across a continuous particle size range, overcoming limitations of purely experimental data. For comparison, regression models are also developed using only experimental data from pilot-scale runs at the Biomass Feedstock National User Facility at Idaho National Laboratory. Validation against pilot-scale data showed reasonable prediction accuracy for both model types, particularly for smaller particle sizes (post-secondary grinding). While the experimental model showed slightly better performance matching the validation data in some cases, the DEM-based model benefits from a much larger dataset, reduced predictor multicollinearity, and continuous parameter coverage, highlighting the utility of validated simulation models for developing robust predictive tools for biomass preprocessing applications.

09 - BIOMASS FUELS↗