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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 OSTI2017

Solution to the sign problem in a frustrated quantum impurity model

In this work we solve the sign problem of a frustrated quantum impurity model consisting of three quantum spin-half chains interacting through an anti-ferromagnetic Heisenberg interaction at one end. We first map the model into a repulsive Hubbard model of spin-half fermions hopping on three independent one dimensional chains that interact through a triangular hopping at one end. We then convert the fermion model into an inhomogeneous one dimensional model and express the partition function as a weighted sum over fermion worldline configurations. By imposing a pairing of fermion worldlines in half the space we show that all negative weight configurations can be eliminated. This pairing naturally leads to the original frustrated quantum spin model at half filling and thus solves its sign problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Final Report: Modeling coupled ice sheet-ocean interactions in the Model for Prediction Across Scales (MPAS) and in DOE Earth System Models

Ice sheet-ocean interactions are involved in a potential climate tipping point in the climate system. Weakening of dynamical ocean barriers that currently hold warmer waters off the Antarctic continental shelf could lead to warming under Antarctica’s largest ice shelves, causing as much as a hundredfold increase in sub-ice-shelf melting. Increased ice-sheet melting could trigger dynamical instabilities in the ice sheet itself if sufficient buttressing from ice shelves is lost. This project developed and tested several modeling capabilities needed to investigate these phenomena. In collaboration with a number of international groups, notably the climate modeling group at Los Alamos National Laboratory (LANL), the following capabilities were added to the Energy Exascale Earth System Model (E3SM) and its ocean component (the Model for Prediction Across Scales Ocean, MPAS-Ocean): 1) a new vertical coordinate appropriate for ice-shelf cavities; 2) an initialization procedure appropriate for damping waves from imbalances in ocean pressure and that of the overlying ice shelf; 3) A suite of idealized test cases related to ice shelf-ocean interactions; 4) A set of diagnostics for tracking freshwater fluxes and heat budgets from ice-shelf melting; 5) infrastructure for computing ice sheet-ocean fluxes in the E3SM coupler; and 6) A set of analysis and visualization tools for E3SM ocean and sea-ice validation with a particular focus on Antarctic and Southern Ocean climate. Additionally, the project included participation and leadership in a number of international model intercomparison projects (MIPs). Most notably, the PI was a co-chair of the Marine Ice Sheet-Ocean Model Intercomparison Project (MISOMIP), designing the experiment, coordinating participation in the MIP and performing the bulk of the analysis. Although the project was cut short when the PI accepted a staff scientist position at LANL, the project played a role in seven publications and has segued smoothly into ongoing Department of Energy projects in the “ecosystem” surrounding E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column

A hierarchical model calibration and validation are proposed here for quantifying the confidence level of mass transfer prediction using a computational fluid dynamics (CFD) model, where the solvent-based carbon dioxide (CO 2 ) capture is simulated and the predicted results are compared to the corresponding bench-scale experimental data. Two unit problems with an increasing level of complexity are proposed to break down the complex physical/chemical processes of solvent-based CO 2 capture into relatively simpler problems to separate the effects of physical transport and chemical reaction. This paper focuses on the calibration and validation of the first unit problem, i.e., the CO 2 mass transfer across a falling ethanolamine (MEA) film in the absence of chemical reaction. This problem is investigated both experimentally and numerically using non-reactive nitrous oxide (N 2 O) as a surrogate for CO 2 . To capture motion of the gas-liquid interface, a volume of fluid method is employed with a one-fluid formulation to compute the mass transfer between the two phases. Parallel bench-scale experiments are designed and conducted to validate and calibrate the CFD models using a general Bayesian calibration approach. Two important transport parameters, Henry's constant and gas diffusivity, are calibrated to produce the posterior distributions, which will be used as input for the second unit problem to address the chemical absorption of CO 2 across the MEA falling film, where both mass transfer and chemical reaction are involved. Finally, mass transfer coefficients predicted by CFD are also compared with those predicted by the traditional/empirical correlations under both steady and wavy falling film conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Modelling of edge localised modes and edge localised mode control

Edge Localised Modes (ELMs) in ITER Q = 10 H-mode plasmas are likely to lead to large transient heat loads to the divertor. To avoid an ELM induced reduction of the divertor lifetime, the large ELM energy losses need to be controlled. In ITER, ELM control is foreseen using magnetic field perturbations created by in-vessel coils and the injection of small D2 pellets. ITER plasmas are characterised by low collisionality at a high density (high fraction of the Greenwald density limit). These parameters cannot simultaneously be achieved in current experiments. Therefore, the extrapolation of the ELM properties and the requirements for ELM control in ITER relies on the development of validated physics models and numerical simulations. In this paper, we describe the modelling of ELMs and ELM control methods in ITER. The aim of this paper is not a complete review on the subject of ELM and ELM control modelling but rather to describe the current status and discuss open issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

CFD Modeling and Image Analysis of Exhaled Aerosols due to a Growing Bronchial Tumor: towards Non-Invasive Diagnosis and Treatment of Respiratory Obstructive Diseases

Diagnosis and prognosis of tumorigenesis are generally performed with CT, PET, or biopsy. Such methods are accurate, but have the limitations of high cost and posing additional health risks to patients. In this study, we introduce an alternative computer aided diagnostic tool that can locate malignant sites caused by tumorigenesis in a non-invasive and low-cost way. Our hypothesis is that exhaled aerosol distribution is unique to lung structure and is sensitive to airway structure vari-ations. With appropriate approaches, it is possible to locate the disease site, determine the disease severity, and subsequently formulate a targeted drug delivery plan to treat the disease. This study numerically evaluated the feasibility of the proposed breath test in an image-based lung model with varying pathological stages of a bronchial squamous tumor. Large eddy simulations and a Lagran-gian tracking approach were used to model respiratory airflows and aerosol dynamics. Respira-tions of tracer aerosols of 1 µm at a flow rate of 20 L/min were simulated, with the distributions of exhaled aerosols recorded on a filter at the mouth exit. Aerosol patterns were quantified with multiple analytical techniques such as concentration disparity, spatial scanning and fractal analysis. We demonstrated that a growing bronchial tumor induced notable variations in both the airflow and exhaled aerosol distribution. These variations became more apparent with increasing tumor severity. The exhaled aerosols exhibited distinctive pattern parameters such as spatial probability, fractal dimension, and multifractal spectrum. Results of this study show that morphometric measures of the exhaled aerosol pattern can be used to detect and monitor the pathological states of respiratory diseases in the upper airway. The proposed breath test also has the potential to locate the site of the disease, which is critical in developing a personalized, site-specific drug de-livery protocol.

Aerosol breath test↗
DOE OSTI2024

From minimum-viable-products to full models: a step-wise development of diagnostic forward models in support of design, analysis and modelling on the ST40 tokamak

Like most magnetic confined fusion experiments, the ST40 tokamak started off with a small subset of diagnostics and gradually increased the diagnostic set to include more complex and comprehensive systems. To make the most of each operational phase, forward models of various diagnostics are used and developed to aid design, provide consistency-checks during commissioning, test analysis methods, and build workflows to constrain high-level parameters to inform interpretation, theory and modelling. For new models and new analysis workflows, minimum-viable-products are released early, and their complexity is increased in a step-wise manner, facilitating the support of all programme phases on multiple parallel applications, while enabling learning opportunities and feedback loops. In this contribution we review the philosophy, scope and architecture of the framework under development. We discuss the details of some forward models, with examples on how they are used to aid diagnostic design, to investigate analysis methodologies through synthetic data, and how they are embedded in experimental analysis workflows. We compare previously published experimental results with new, more advanced analysis workflows employing more recent, detailed models and new diagnostic data, providing confirmation of the published material from the 2021–22 experimental campaign.

integrated data analysis↗
DOE OSTI2016

The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: An energetic and ab initio X-ray absorption modeling study

Copper-exchanged SSZ-13 (Cu-SSZ-13) provides excellent catalytic activity and hydrothermal stability in the selective catalytic reduction (SCR) of NOx by using NH3 as a reductant. In this contribution, we compare the most likely positions for Cu with a single charge compensating Al atom (ZCu), including the effect of the adsorption of reactants, intermediates and products of a NH3 SCR reaction by using first-principles calculations based on density functional theory. We find that the 6-membered ring (6MR) site is the most energetically favorable while the 8-membered ring (8MR) sites are less favorable with energy differences about 0.5 eV with respect to the 6MR site. Upon molecular adsorption, the energy differences between Cu in the 8MR and 6MR sites decreases and almost disappears, which means that the thermodynamic stability of ZCu with molecularly adsorbed species is nearly identical for Cu in different sites. Considering more complicated scenarios of NO (or CO) adsorption, we find that the co-adsorption of 2 NO (or 2 CO) molecules weakens their interaction with Cu, as well as their co-adsorption with OH and H2O. The X-ray absorption near edge structure (XANES) of Cu in Cu-SSZ-13 under different conditions was also modeled from first principles. We find that the pre-edge feature in the K-edge XANES of Cu in clean Cu-SSZ-13 with Cu in a 8MR site is induced by a 1s to 4s transition while there is no pre-edge peak when Cu is in a 6MR site. Molecular adsorption onto Cu in a 6MR or a 8MR site results in the same K-edge XANES. When NO is adsorbed onto Cu in SSZ-13, we find that the origin of the small pre-edge peak in the K-edge XANES lies in a 1s to 3d electron transition. On the other hand, when CO or N2 is adsorbed onto an isolated Cu atom in SSZ-13, a transition from the 1s state to the hybridized state of 3d and 4p results in a pre-edge peak in the K-edge of the XANES spectrum. It is also found that the edge position and intensity of the maximum peak of Cu K-edge XANES depend on the Cu locations and the adsorbed molecules. By studying the Cu K-edge XANES of ZCu with adsorption of species of different oxidizing power, we conclude that a higher oxidation state of Cu will result in a higher energy edge position in the Cu K-edge XANES. These results are expected to greatly aid our understanding of Cu-SSZ-13 SCR catalysts. This work was supported by institutional funds provided to JSM from the Voiland School of Chemical Engineering and Bioengineering. Financial support was also provided by the National Science Foundation GOALI program under contract Nos. CBET-1258717, CBET-1258715 and CBET-1258690. We thank Prof. Fabio Ribeiro, Mr. Atish Parekh, Prof. W. F. Schneider, Mr. Christopher Paolucci, Mr. Trunjoyo Anggara and Prof. Jeff Miller for stimulating discussions on the modeling of the XANES spectrum and Ms. Alyssa Hensley for her comments on the manuscript. J.Sz. acknowledges the financial support of this work by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. A portion of the computer time for the computational work was performed using EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at PNNL. PNNL is a multi-program national laboratory operated for the US DOE by Battelle.

Zhang, Renqin↗
DOE OSTI2016

Modeling and control of fuel distribution in a dual-fuel internal combustion engine leveraging late intake valve closings

In internal combustion engines, cycle-to-cycle and cylinder-to-cylinder variations of the combustion process have been shown to negatively impact the fuel efficiency of the engine and lead to higher exhaust emissions. The combustion variations are generally tied to differences in the composition and condition of the trapped mass throughout each cycle and across individual cylinders. Thus, advanced engines featuring exhaust gas recirculation, flexible valve actuation systems, advanced fueling strategies, and turbocharging systems are prone to exhibit higher variations in the combustion process. In this study, the cylinder-to-cylinder variations of the combustion process in a dual-fuel internal combustion engine leveraging late intake valve closing are investigated and a model to predict and address one of the root causes for these variations across cylinders is developed. The study is conducted on an inline six-cylinder heavy-duty dual-fuel engine equipped with exhaust gas recirculation, a variable geometry turbocharger, and a fully flexible variable intake valve actuation system. The engine is operated with late intake valve closure timings in a dual-fuel combustion mode in which a high reactivity fuel is directly injected into the cylinders and a low reactivity fuel is port injected into the cylinders. The cylinder-to-cylinder variations observed in the study have been associated with the maldistribution of the port-injected fuel, which is exacerbated at late intake valve timings. The resulting difference in indicated mean effective pressure between the cylinders ranges from 9% at an intake valve closing of 570° after top dead center to 38% at an intake valve closing of 620° after top dead center and indicates an increasingly uneven fuel distribution. The study leverages both experimental and simulation studies to investigate the distribution of the port-injected fuel and its impact on cylinder-to-cylinder variation. The effects of intake valve closing as well as the impact of intake runner length on fuel distribution were quantitatively analyzed, and a model was developed that can be used to accurately predict the fuel distribution of the port-injected fuel at different operating conditions with an average estimation error of 1.5% in cylinder-specific fuel flow. A model-based control strategy is implemented to adjust the fueling at each port and shown to significantly reduce the cylinder-to-cylinder variations in fuel distribution.

Kassa, Mateos↗
DOE OSTI2015

Electroweak baryogenesis in the exceptional supersymmetric standard model

We study electroweak baryogenesis in the E{sub 6} inspired exceptional supersymmetric standard model (E{sub 6}SSM). The relaxation coefficients driven by singlinos and the new gaugino as well as the transport equation of the Higgs supermultiplet number density in the E{sub 6}SSM are calculated. Our numerical simulation shows that both CP-violating source terms from singlinos and the new gaugino can solely give rise to a correct baryon asymmetry of the Universe via the electroweak baryogenesis mechanism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Modeling the Effects of Artificial Drainage on Agriculture-dominated Watersheds using a Fully Distributed Integrated Hydrology Model: Datasets, code, models files

This model-data archive is for a modeling study focused on the effects of artificial drainage on agriculture-dominated watersheds using a fully distributed integrated hydrology model. This study introduced a novel strategy to represent the effects of tile drains and agricultural ditches in a fully distributed basin-scale integrated hydrology model. The numerical experiments in this study reveal the effects of surface and subsurface drainage on various hydrological states and fluxes. The details about the datasets can be found in the "readme" document attached with the dataset.

Agricultural Watersheds↗