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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 253 records · Page 14

Propane Liquefaction with an Active Magnetic Regenerative Liquefier

Magnetic refrigeration is a cooling technique that uses the magnetocaloric e?ect (MCE). The active magnetic regenerator (AMR) cycle is a regenerative cycle that employs the MCE and consists of four steps: adiabatic magnetization with no heat transfer gas flow; heat transfer gas flow at constant high field; demagnetization with no heat transfer gas flow; and heat transfer gas flow at constant low field. The first heat transfer gas cold-to-hot flow step rejects heat from the magnetized regenerator to a hot sink and the second reverse heat transfer gas hot-to-cold flow step add heat from a cold source into the demagnetized regenerator. Our primary research and development objective is to use the MCE for more efficient liquefaction of much colder cryogens, to help identify problems of effective coupling of cold heat transfer gas of a single-stage reciprocating magnetic refrigerator to a process gas, we have used a single-stage active magnetic regenerative refrigerator (AMRR) with Gd refrigerant to liquefy pure propane gas at two different supply pressures. The high-purity propane was supplied from a small regulated lecture bottle at 295 K via a 1.6 mm o.d. stainless-steel tube into the helium-cooled coiled-fin tube heat exchanger at 49 psia or 27 psia, to liquefy propane at 262 K or 246 K, respectively. Propane liquefied until the small collection vessel and the coiled fin tube heat exchanger were filled at which the flow from the open lecture bottle stopped. The measured rate of liquefaction and the elapsed time for each case were measured and used to determine the volume of propane collected and the cooling power of the AMRR at the liquefaction temperatures. These cooling power results were compared to the cooling power results obtained from the curve of cool-down temperature vs. time data and agreement was excellent after the duty cycle of each cooling process was properly treated.

propane, liquefaction, active magnetic regenerator↗

An iterative particle filter approach for coupled hydro-geophysical inversion of a controlled infiltration experiment

The modeling of unsaturated groundwater flow is affected by a high degree of uncertainty related to both measurement and model errors. Geophysical methods such as Electrical Resistivity Tomography (ERT) can provide useful indirect information on the hydrological processes occurring in the vadose zone. In this paper, we propose and test an iterated particle filter method to solve the coupled hydrogeophysical inverse problem. We focus on an infiltration test monitored by time-lapse ERT and modeled using Richards equation. The goal is to identify hydrological model parameters from ERT electrical potential measurements. Traditional uncoupled inversion relies on the solution of two sequential inverse problems, the first one applied to the ERT measurements, the second one to Richards equation. This approach does not ensure an accurate quantitative description of the physical state, typically violating mass balance. To avoid one of these two inversions and incorporate in the process more physical simulation constraints, we cast the problem within the framework of a SIR (Sequential Importance Resampling) data assimilation approach that uses a Richards equation solver to model the hydrological dynamics and a forward ERT simulator combined with Archie's law to serve as measurement model. ERT observations are then used to update the state of the system as well as to estimate the model parameters and their posterior distribution. The limitations of the traditional sequential Bayesian approach are investigated and an innovative iterative approach is proposed to estimate the model parameters with high accuracy. The numerical properties of the developed algorithm are verified on both homogeneous and heterogeneous synthetic test cases based on a real-world field experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Heat transfer study on the beamline for an electron–ion collider at BNL

This study aims to calculate thermal loads that arise as a consequence of the beamline connecting the cold (2 K) region to the ambient. Heat loads are evaluated by numerical analysis and the findings are supported by analytical calculations. An active heat intercept is proposed to mitigate heat movement to the cold end. Owing to unfavorable length-to-depth ratio and large temperature differences, it is found that radiation becomes a dominant mode of heat transfer. The presence of bellows on the beamline complicates the thermal study which is heavily dependent on geometry. An analytical framework is set up to simplify the coupled conduction–radiation problem and is shown to decrease simulation times by an order of magnitude. The study finds that the total heat moving by conduction to the cold end is around 13 W and via radiation is 1.8 W. Furthermore, the active cooling circuit under present conditions has the ability to intercept between 8 - 12 W of heat.

43 PARTICLE ACCELERATORS↗

GX: a GPU-native gyrokinetic turbulence code for tokamak and stellarator design

GX is a code designed to solve the nonlinear gyrokinetic system for low-frequency turbulence in magnetized plasmas, particularly tokamaks and stellarators. In GX, our primary motivation and target is a fast gyrokinetic solver that can be used for fusion reactor design and optimization along with wide-ranging physics exploration. Here, this has led to several code and algorithm design decisions, specifically chosen to prioritize time to solution. First, we have used a discretization algorithm that is pseudospectral in the entire phase space, including a Laguerre–Hermite pseudospectral formulation of velocity space, which allows for smooth interpolation between coarse gyrofluid-like resolutions and finer conventional gyrokinetic resolutions and efficient evaluation of a model collision operator. Additionally, we have built GX to natively target graphics processors (GPUs), which are among the fastest computational platforms available today. Finally, we have taken advantage of the reactor-relevant limit of small $\rho _*$ by using the radially local flux-tube approach. In this paper we present details about the gyrokinetic system and the numerical algorithms used in GX to solve the system. We then present several numerical benchmarks against established gyrokinetic codes in both tokamak and stellarator magnetic geometries to verify that GX correctly simulates gyrokinetic turbulence in the small $\rho _*$. Moreover, we show that the convergence properties of the Laguerre–Hermite spectral velocity formulation are quite favourable for nonlinear problems of interest. Coupled with GPU acceleration, which we also investigate with scaling studies, this enables GX to be able to produce useful turbulence simulations in minutes on one (or a few) GPUs and higher fidelity results in a few hours using several GPUs. GX is open-source software that is ready for fusion reactor design studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model

Computational modeling of the excited states of molecular aggregates faces significant computational challenges and size heterogeneity. Current machine learning (ML) models, typically trained on specific-sized aggregates, struggle with scalability. We found that the exciton model Hamiltonian of large aggregates can be decomposed into dimer pairs, allowing an ML model trained on dimers to reconstruct Hamiltonians for aggregates of any size. We also proposed a new method to address the phase-correction problem by introducing coupling terms’ approximations. Our model accurately predicted the excitation energies of the trimer and tetramer of perylene and tetracene and estimated S1 oscillator strengths of perylene aggregates. Leveraging our ML model, the optical gaps of nanosized perylene aggregates with up to 50 monomers are analyzed, qualitatively revealing the role of different couplings on their size dependency. Future work will explore transferability across different monomers to predict optical properties in heterogeneous assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BMX: Biological modelling and interface exchange

Abstract High performance computing has a great potential to provide a range of significant benefits for investigating biological systems. These systems often present large modelling problems with many coupled subsystems, such as when studying colonies of bacteria cells. The aim to understand cell colonies has generated substantial interest as they can have strong economic and societal impacts through their roles in in industrial bioreactors and complex community structures, called biofilms, found in clinical settings. Investigating these communities through realistic models can rapidly exceed the capabilities of current serial software. Here, we introduce BMX, a software system developed for the high performance modelling of large cell communities by utilising GPU acceleration. BMX builds upon the AMRex adaptive mesh refinement package to efficiently model cell colony formation under realistic laboratory conditions. Using simple test scenarios with varying nutrient availability, we show that BMX is capable of correctly reproducing observed behavior of bacterial colonies on realistic time scales demonstrating a potential application of high performance computing to colony modelling. The open source software is available from the zenodo repository https://doi.org/10.5281/zenodo.8084270 under the BSD-2-Clause licence.

97 MATHEMATICS AND COMPUTING↗

Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation

We investigate the calculation of absorption spectra based on the mixed quantum classical Liouville equation (MQCL) methods. It has been shown previously that, for a single excited state, the averaged classical dynamics approach to calculate the linear and nonlinear spectroscopy can be derived using the MQCL formalism. This work focuses on problems involving multiple coupled excited state surfaces, such as in molecular aggregates and in the cases of coupled electronic states. A new equation of motion to calculate the dipole-dipole correlation functions within the MQCL formalism is first presented. Two approximate methods are then proposed to solve the resulted equations of motion. The first approximation results in a mean field approach, where the nuclear dynamics is governed by averaged forces depending on the instantaneous electronic states. A modification to the mean field approach based on first order moment expansion is also proposed. Numerical examples including calculation of the absorption spectra of Frenkel exciton models of molecular aggregates, and the pyrazine molecule are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Neoclassical transport and profile prediction in transport barriers

Strong gradient regions in tokamaks, such as the pedestal or internal transport barriers, are regions of reduced turbulence where neoclassical transport can play a dominant role. However, standard neoclassical transport theory assumes that the gradient length scales of density, temperature, and potential are of the order of the system size. In the pedestal, gradient length scales are much shorter and are measured to be of the order of the ion poloidal gyroradius. We present an extension of neoclassical theory that is applicable in transport barriers of large aspect ratio tokamaks. We show that particle and momentum transport are connected in such a way that a source of parallel momentum can drive a significant neoclassical ion particle flux. In strong gradient regions, density, electric potential, mean parallel flow, and ion temperature are shown to no longer be flux functions. Instead, they have a small but important poloidally varying piece that modifies the transport equations to lowest order. This introduces a nonlinearity in the transport problem through the coupling with quasineutrality that yields multiple co-existing solutions when solving for the plasma profiles. The different solutions could be connected to low and high transport states and jumps between solutions could provide a new neoclassical explanation for H-L back-transitions.

Trinczek, Silvia [Princeton Plasma Physics Laborat↗

Robust d x 2 - y 2 -wave superconductivity of infinite-layer nickelates

Motivated by the recent observation of superconductivity in strontium-doped NdNiO 2 , we study the superconducting instabilities in this system from various vantage points. Starting with first-principles calculations, we construct two distinct tight-binding models, a simpler single-orbital as well as a three-orbital model, both of which capture the key low-energy degrees of freedom to varying degrees of accuracy. We study superconductivity in both models using the random phase approximation. We then analyze the problem at stronger coupling, and study the dominant pairing instability in the associated t-J model limit. Finally, in all instances, the dominant pairing tendency is in the d x 2 -y 2 channel, analogous to the cuprate superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On Decoration of a Zigzag Edge of Epitaxial Graphene

Two approaches are proposed to the problem of the coupling of adsorbed particles with atoms of a zigzag edge of graphene formed on a metal substrate. The first approach is based on the Kalkstein and Soven scheme, which makes it possible to determine the electronic structure of a semi-infinite graphene sheet. The second approach is based on a cluster model of a zigzag edge. Analytical expressions are obtained for the local densities of the system’s states and the occupation numbers of a carbon adatom and an adparticle. The case of an isolated adparticle is considered in detail, and a method of taking into account the dipole–dipole interaction of particles aligned along the edge is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Physics of Correlated Systems, Final Project Report

The funding of this DOE project has enabled the P.I. and his collaborators to tackle a number of problems involving nonperturbatively coupled atomic systems, including their interactions with each other and/or with an external electromagnetic field of the type provided by either a continuous-wave or a femtosecond short-pulse laser. The progress includes a new, deeper understanding of an old and famous theory of autoionization lineshapes, developed initially by Ugo Fano in 1935 and later extended in a highly cited 1961 article; the new result specifically is that in a collaboration with the Heidelberg group we have been able to demonstrate an unexpectedly simple behavior in the time domain that is relevant for modern short-pulse lasers. This study also demonstrates a way to modify and even control the lineshapes of unstable atomic and molecular energy levels.

74 ATOMIC AND MOLECULAR PHYSICS↗

Topics in the AdS/CFT Correspondence: Precision tests with Wilson loops, quantum black holes and dualities

The Anti de Sitter/Conformal Field Theory (AdS/CFT) correspondence conjectures a mathematical equivalence between string theories and gauge theories. This correspondence and its generalizations allow to address difficult problems of strongly coupled field theory dynamics using weakly couple gravity. It also allows to tackle fundamental questions of gravity, such as black hole entropy, using field theories. The research supported by this grant focused on quantum aspects of the AdS/CFT correspondence at sub-leading level. Various results were obtained for expectation values of supersymmetric Wilson loops and for sub-leading entropy corrections of certain asymptotically AdS black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Quantum Analog Coprocessor for Correlated Electron Systems Simulation

Analog quantum simulation is an approach for studying physical systems that might otherwise be computationally intractable to simulate on classical high-performance computing (HPC) systems. The key idea behind analog quantum simulation is the realization of a physical system with a low-energy effective Hamiltonian that is the same as the low-energy effective Hamiltonian of some target system to be studied. Purpose-built nanoelectronic devices are a natural candidate for implementing the analog quantum simulation of strongly correlated materials that are otherwise challenging to study using classical HPC systems. However, realizing devices that are sufficiently large to study the properties of a non-trivial material system (e.g., those described by a Fermi-Hubbard model) will eventually require the fabrication, control, and measurement of at least 0(10) quantum dots, or other engineered quantum impurities. As a step toward large-scale analog or digital quantum simulation platforms based on nanoelectronic devices, we propose a new approach to analog quantum simulation that makes use of the large Hilbert space dimension of the electronic baths that are used to adjust the occupancy of one or a few engineered quantum impurities. This approach to analog quantum simulation allows us to study a wide array of quantum impurity models. We can further augment the computational power of such an approach by combining it with a classical computer to facilitate dynamical mean-field theory (DMFT) calculations. DMFT replaces the solution of a lattice impurity problem with the solution of a family of localized impurity problems with bath couplings that are adjusted to satisfy a self-consistency condition between the two models. In DMFT, the computationally challenging task is the high-accuracy solution of an instance of a quantum impurity model that is determined self-consistently in coordination with a mean-field calculation. We propose using one or a few engineered quantum impurities with adjustable couplings to baths to realize an analog quantum coprocessor that effects the solution of such a model through measurements of a physical quantum impurity, operating in coordination with a classical computer to achieve a self-consistent solution to a DMFT calculation. We focus on implementation details relevant to a number of technologies for which Sandia has design, fabrication, and measurement expertise. The primary technical advances outlined in this report concern the development of a supporting modeling capability. As with all analog quantum simulation platforms, the successful design and operation of individual devices depends critically on one's ability to predict the effective low-energy Hamiltonian governing its dynamics Our project has made this possible and lays the foundation for future experimental implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Green's function methods for multiphysics simulations (Final Report)

Green's functions are important tools for analyzing mathematical properties of partial differential equations (PDEs), and for numerically solving PDEs, especially when equations for the same operator but with multiple right hand sides need to be solved simultaneously. This proposal aims at developing efficient and accurate numerical methods for computing Green's functions, which can be used to tackle a challenging question in multiphysics simulation of DOE-mission science problems: how to couple quantum physics with classical physics. The key mathematical difficulty is properly formulate a "boundary condition" for the region described by quantum physics, and conventional approaches often model such boundary conditions in an empirical way. The proposed Green's function methods use the Dirichlet-to-Neumann map to formulate a boundary condition that is non-empirical and can couple the quantum and classical regions in an in principle exact way. The key ingredient of the new methods is to construct the Dirichlet-to-Neumann map in an efficient, accurate and versatile manner. The new methods have provably low complexity and are ideally suited for massively parallel and emerging many-core computational systems.

97 MATHEMATICS AND COMPUTING↗

ON THE IMPORTANCE OF VERY LIGHT INTERNALLY SUBSONIC AGN JETS IN RADIO-MODE AGN FEEDBACK

Radio-mode active galactic nucleus (AGN) feedback plays a key role in the evolution of galaxy groups and clusters. Its physical origin lies in the kiloparsec-scale interaction of AGN jets with the intracluster medium. Large-scale jet simulations often initiate light internally supersonic jets with density contrast 0.01 < η < 1. Here we argue for the first time for the importance of very light ( η < 0.01) internally subsonic jets. We investigated the shapes of young X-ray cavities produced in a suite of hydrodynamic simulations, and found that bottom-wide cavities are always produced by internally subsonic jets, while internally supersonic jets inflate cylindrical, center-wide, or top-wide cavities. We found examples of real cavities with shapes analogous to those inflated in our simulations by internally subsonic and internally supersonic jets, suggesting a dichotomy of AGN jets according to their internal Mach numbers. We further studied the long-term cavity evolution, and found that old cavities resulted from light jets spread along the jet direction, while those produced by very light jets are significantly elongated along the perpendicular direction. The northwestern ghost cavity in Perseus is pancake shaped, providing tentative evidence for the existence of very light jets. Our simulations show that very light internally subsonic jets decelerate faster and rise much slower in the intracluster medium than light internally supersonic jets, possibly depositing a larger fraction of jet energy to cluster cores and alleviating the problem of low coupling efficiencies found previously. The internal Mach number points to the jet’s energy content, and internally subsonic jets are energetically dominated by non-kinetic energy, such as thermal energy, cosmic rays, or magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗

Graphite Oxidation Modeling

Oxidation modeling importance ASME consideration Effect on graphite properties Model Overview Numerical Model Oxidation Diffusion Reaction Kinetics Model Parameterization Example problems Editing the model Simple problem example Conclusions Coupling to stress analysis Oxidation result analysis

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DECOUPLING AND MATCHING OF ELECTRON COOLING SECTION IN THE MEIC ION COLLIDER RING

To get a luminosity level of 10-33 cm-2sec-1 at all design points of the MEIC, small transverse emittance is necessary in the ion collider ring, which is achieved by an electron cooling. And for the electron cooling, two solenoids are used to create a cooling environment of temperature exchange between electron beam and ion beam. However, the solenoids can also give coupling and matching problem to the optics of the MEIC ion ring lattice. Both of them will have influences on the IP section and other areas, especially for the beam size, Twiss parameters, and nonlinear effects. A symmetric and flexible method is used to deal with these problems. With this method, the electron cooling section is merged into the ion ring lattice elegantly.

Wei, G.H.↗

Strong coupling critique of spin fluctuation driven charge order in underdoped cuprates

Charge order has emerged as a generic feature of doped cuprates, leading to important questions about its origin and its relation to superconductivity. Recent experiments on two classes of hole doped cuprates indicate a novel d -wave symmetry for the order. These were motivated by earlier spin fluctuation theoretical studies based on an expansion about hot spots in the Brillouin zone that indicated such an order would be competitive with d -wave superconductivity. In this work, we reexamine this problem by solving strong coupling equations in the full Brillouin zone for experimentally relevant parameters. We find that bond-oriented order, as seen experimentally, is strongly suppressed. We also include coupling to B 1g phonons and do not see any qualitative change. Our results argue against an itinerant model for the charge order, implying instead that such order is likely due to Coulombic phase separation of the doped holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗