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At least 1,135 records · Page 63

Efficient High Order Central Schemes for Multi-Dimensional Hamilton-Jacobi Equations: Talk Slides

This viewgraph presentation presents information on the attempt to produce high-order, efficient, central methods that scale well to high dimension. The central philosophy is that the equations should evolve to the point where the data is smooth. This is accomplished by a cyclic pattern of reconstruction, evolution, and re-projection. One dimensional and two dimensional representational methods are detailed, as well.

Bryson, Steve↗

Numerical simulations of non-equilibrium shock layers with efficient implicit schemes

Current and future calculations of nonequilibrium shock layers require the use of a very large number of equations, due to a multiplicity of chemical species, excited states, and internal energy modes. The computational cost associated with the use of standard implicit methods becomes prohibitive; it is therefore desirable to examine the potential of several methods and determine if any can be projected to be more efficient and accurate for large systems of equations. Here, the performance of several implicit schemes on several simple practical examples of reacting flows is examined. The Euler equations are solved by three different implicit methods, and two methods of coupling between the fluid dynamics and the chemistry are studied. Several cases of stiffness are considered and both 1D and 2D examples are computed.

Cambier, Jean-Luc↗

Fission Product Gas Monitoring During Fuel Drying Operations - 20094

The goal of the project was to devise and implement a method of accurately qualifying any noble gas emitted during fuel drying operations (part of the dry fuel storage process) in order to provide the data needed to validate the off-site dose calculations. The imputes of the project was the NRC publishing Information Notice 18-01, 'Noble Fission Gas Releases During Spent Fuel Cask Loading Operations' in February 2018. The information notice describes some industry events that occurred during vacuum drying operations as part of a dry fuel campaign. The solution was devised by Fort Calhoun Station staff in partnership with Mirion Technologies technical staff. The monitoring was accomplished by directing all the effluent from the fuel storage cask vacuum drying machine through a sample chamber containing a compact ISOCS characterized CZT based gamma spectrometer connected to a Mirion Data Analyst. This resulted near real-time quantification of the radionuclides of concern. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry

This project aimed at enhancing the quantitative analysis capabilities of electrospray ionization mass spectrometry (ESI-MS) by developing advanced computational methods. The primary focus was to integrate continuum and molecular dynamics simulations to study the behavior of microdroplets in the ESI process, from formation to evaporation. Through this research, we sought to bridge significant length and time scales to provide a comprehensive understanding of how analyte concentrations evolve from bulk solutions into gas-phase ions. This understanding is crucial for addressing challenges such as ionization efficiency, solvent effects, and ion suppression, which currently limit the accuracy of quantitative ESI-MS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scalable and Energy-Efficient Methods for Interactive Exploration of Scientific Data

The main scientific contributions of this project are the following novel concepts for multidimensional arrays: shape-based similarity join (SIGMOD 2016), incremental view maintenance (SIGMOD 2017), user-defined stencil functions (HPDC 2017), and distributed caching for in-situ processing (SSDBM 2018). Building on our collaboration with the astrophysics group at LBNL, we applied these techniques to the data generated in the Palomar Transient Factory (PTF) astronomical survey. They played a pivotal role in the first-ever observation of a neutron star merger, which produces gravitational waves and turns out to be the origin of heavy elements, including gold. This has lead to a Science magazine article that has received extensive media coverage on ACM TechNews, Slashdot, FiveThirtyEight, and Quanta Magazine, among others. Additionally, two other articles detailing related aspects of the same discovery have been published in the Astrophysical Journal Letters journal. These publications have more than 3,000 citations according to Google Scholar (as of February 2022). This cross-disciplinary collaboration provided very good opportunities to apply database techniques to real-life scientific problems. The fact that they facilitated major discoveries in astrophysics proves the importance of our research. In addition to the work on multidimensional array databases, this project has also developed stochastic gradient descent (SGD) optimization algorithms for training large scale machine learning models, methods for querying in-situ data, and a database query optimizer based on sketch synopses.

79 ASTRONOMY AND ASTROPHYSICS↗

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geophysical monitoring using active seismic techniques at the Citronelle Alabama CO 2 storage demonstration site

Between August 2012 and September 2014, about 114,000 metric tonnes of CO 2 was captured from the coal-fired Plant Barry Power Station at Bucks Alabama and injected into the Paluxy Formation above the oil pool in the southeast unit of the Citronelle Oilfield. Various monitoring methods were deployed at land surface and in project wells to measure system performance, comply with permit requirements and test new and innovative monitoring tools. The monitoring program relied heavily on active seismic methods for subsurface imaging of geologic structure and time-lapse seismic techniques to track the CO 2 migration in the injection interval. Both conventional geophone/hydrophone and fiber-optic based Distributed Acoustic Sensing (DAS) arrays were deployed and tested, allowing a side by side comparison of the equipment and techniques. Geophysical imaging of the subsurface was successful using DAS in the offset vertical seismic profile (OVSP) survey configuration. A high resolution OVSP image of the subsurface was obtained in 2014 with DAS, which exceeded project expectations in comparison to a lower resolution image obtained in 2012 using a conventional 80-level geophone array. A time-lapse image of the redistribution of CO 2 after injection ended in September 2014 was obtained with two DAS OVSP surveys from June 2014 and December 2015, thus successfully demonstrating its proof-of-concept. Unfortunately, a pre-injection baseline survey with DAS, which was in its initial stage of technology development in 2012, did not have sufficient quality for use, making it difficult to interpret the acquired DAS time-lapse difference. Additional research in this area has since demonstrated the utility of time-lapse DAS OVSP. DAS data were also acquired during a cross-well seismic survey conducted in 2014. Unfortunately, the DAS technique was not success in the cross-well survey configuration because the system noise level was too high in the crosswell frequency output range (100–1200 Hz) of the piezoelectric source (increasing by a factor of ten compared to VSP frequency band). Additionally, the cross-well geometry causes sub-horizontal (broadside) incidence on the vertical DAS fiber cable, which is known to be problematic. Current research is focused on improving the DAS cable response to broadside acoustic energy. Time-lapse seismic surveys using commercially available conventional arrays were also acquired. In contrast to the DAS acquired data, the cross-well seismic results obtained with the conventional array was highly successful and clearly showed the CO 2 remained in zone at the end of injection. Time-lapse differencing of the OSVP surveys acquired with the conventional arrays proved to be inconclusive. Finally, changes in wellbore conditions between surveys and unavoidable changes in equipment (the array used for the baseline survey was retired) affected data quality, making it difficult to interpret the OVSP results.

58 GEOSCIENCES↗

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM) extension of the internally contracted multireference unitary coupled-cluster framework (ic-MRUCC), termed EOM-ic-MRUCC. EOM-ic-MRUCC follows the transform-then-diagonalize approach, in analogy to its non-unitary counterpart. By employing a projective approach to optimize the ground state, the method retains additive separability and proper scaling with system size. We show that excitation energies are size-intensive if the EOM operator satisfies the “killer” and the projective conditions. Furthermore, we propose to represent changes in the reference state upon electron excitation via projected many-body operators that span the active orbitals and show that the EOM equations formulated in this way are invariant with respect to active orbital rotations. We test the EOM-ic-MRUCC method truncated to single and double excitations by computing the potential energy curves for several excited states of a BeH2 model system, the HF molecule, and water undergoing symmetric dissociation. Across these systems, our method delivers accurate excitation energies and potential energy curves within 5 mE h (∼0.14 eV) from full configuration interaction. Here, we find that truncating the Baker–Campbell–Hausdorff series to fourfold commutators contributes negligible errors (on the order of 10 −5 E h or less), offering a practical route to highly accurate excited-state calculations with reduced computational overhead.

74 ATOMIC AND MOLECULAR PHYSICS↗

Manufacturing Supply Chain Development for Modular Solar-Thermochemical Conversion Platform - CRADA 387 (Final Report)

Modular chemical process intensification (MCPI) is an emerging field where chemical processing is performed using small-scale modular equipment instead of conventional large centralized chemical plants. Conventional chemical plants benefit from economies of scale that encourage scale-up to ever larger plants. A goal of MCPI is to develop technology that intensifies processing so that equipment can be dramatically smaller and integrated into modular systems. Scale-up occurs by adding more modules in parallel rather than making the equipment larger. A key concept is that equipment and modules can ultimately be cheaper by leveraging economies of mass production, analogous to the automotive industry, in manufacturing the equipment. This project made significant progress toward this outcome by meeting the RAPID institute metric to reduce equipment cost by 20% for each doubling in manufacturing volume. The MCPI application was thermochemical technology that is being commercialized by STARS Technology Corporation, one of the CRADA partners. The technology converts solar and renewable power to chemical energy to produce renewable hydrogen, fuels, and chemicals. The benefit to the public is reduction in greenhouse gases that are contributing to climate change. The project transitioned the steam methane reforming (SMR) reactor from conventional fabrication methods to additive manufacturing (AM) direct metal laser sintering (DMLS) process. This is projected to reduce the cost of making a reactor by 58% when producing 100 reactors per year. Innovations in the DMLS process produced a patented design that reduces reactor weight by 60%. Reductions in material costs and processing time extend the DMLS advantage to higher production volumes. The new design promises to be 38% cheaper than the conventional processes at 1000 units per year. The resulting 87% reduction in the steam methane reforming (SMR) module cost in scaling from current costs meets the RAPID metric. The project was successful in producing and testing the first ever additively manufactured SMR reactors. A reactor achieved over 82% efficiency in converting electric power to chemical energy, which is a world record for an inductively heated SMR. The project has contributed to the design and assembly of a first demonstration plant that is headed to a hydrogen bus filling station in Thousand Palms, CA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Implementation of Probabilistic Design Methodology at Tennessee State University

Engineering Design is one of the most important areas in engineering education. Deterministic Design Methodology (DDM) is the only design method that is taught in most engineering schools. This method does not give a direct account of uncertainties in design parameters. Hence, it is impossible to quantify the uncertainties in the response and the actual safety margin remains unknown. The desire for a design methodology tha can identify the primitive (random) variables that affect the structural behavior has led to a growing interest on Probabilistic Design Methodology (PDM). This method is gaining more recognition in industries than in educational institutions. Some of the reasons for the limited use of the PDM at the moment are that many are unaware of its potentials, and most of the software developed for PDM are very recent. The central goal of the PDM project at Tennessee State University is to introduce engineering students to the method. The students participating in the project learn about PDM and the computer codes that are available to the design engineer. The software being used of this project is NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) developed under NASA probabilistic structural analysis program. NESSUS has three different modules which make it a very comprehensive computer code for PDM. A research in technology transfer through course offering in PDM is in effect a Tennessee State University. The aim is to familiarize students with the problem of uncertainties in engineering design. Included in the paper are some projects on PDM carried out by some students and faculty. The areas this method is being applied at the moment include, Design of Gears (spur and worm); Design of Shafts; Design of Statistically Indeterminate Frame Structures; Design of Helical Springs; and Design of Shock Absorbers. Some of the current results of these projects are presented.

Onwubiko, Chinyere↗

Exploring Applied Cryptosystems to Formally Verify Security in Cyber-Physical Systems

This project aims to evaluate RSA as a method for public-key encryption for cyber-physical systems (CPS). As technology advances, cyber attacks are increasing, and with them, the need for cybersecurity advances; the average cost for cybercrime in the world was estimated at $6 trillion in 2021. A public-key cryptosystem that has been around since 1977, RSA has recently garnered some critiques for its fragility, computational cost, and lazy implementation. In this project I will review the mathematical derivation of RSA, analyze the practical implications of such mathematical framework for the security of RSA, and propose a formal methods based approach to verify encryption schemes for CPS.

97 MATHEMATICS AND COMPUTING↗

Accelerating structural dynamics simulations with localised phenomena through matrix compression and projection‐based model order reduction

In this work, a novel approach is introduced for accelerating the solution of structural dynamics problems in the presence of localised phenomena, such as cracks. For this category of problems, conventional projection-based Model Order Reduction (MOR) methods are either limited with respect to the range of system configurations that can be represented or require frequent solutions of the Full Order Model (FOM) to update the low-dimensional spaces, in which solutions are represented. In the proposed approach, low-dimensional spaces, constructed for the healthy structure, are enriched with appropriately selected columns of the flexibility matrix of the system. It can be shown that these spaces contain the solution to the original problem for the static case, while their dimension is much smaller. In order to allow their online construction for arbitrary localised features, the full flexibility matrix of the system should be available. To this end, a hierarchical representation is used for the matrices involved, allowing to compute the flexibility matrix efficiently and with reduced memory requirements. The resulting method offers significant speedups, without sacrificing the flexibility and accuracy of the full order model. The performance and limitations of the approach are studied through a series of examples in structural dynamics.

fracture mechanics↗

A FETI approach to domain decomposition for meshfree discretizations of nonlocal problems

We propose a domain decomposition method for the efficient simulation of nonlocal problems. Our approach is based on a multi-domain formulation of a nonlocal diffusion problem where the subdomains share “nonlocal” interfaces of the size of the nonlocal horizon. This system of nonlocal equations is first rewritten in terms of minimization of a nonlocal energy, then discretized with a meshfree approximation and finally solved via a Lagrange multiplier approach in a way that resembles the finite element tearing and interconnect method. Specifically, we propose a distributed projected gradient algorithm for the solution of the Lagrange multiplier system, whose unknowns determine the nonlocal interface conditions between subdomains. Several two-dimensional numerical tests on problems as large as 191 million unknowns illustrate the strong and the weak scalability of our algorithm, which outperforms the standard approach to the distributed numerical solution of the problem. Finally, this work is the first rigorous numerical study in a two-dimensional multi-domain setting for nonlocal operators with finite horizon and, as such, it is a fundamental step towards increasing the use of nonlocal models in large scale simulations.

42 ENGINEERING↗

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient Removal of Lead Ions from Aqueous Media Using Sustainable Sources Based on Marine Algae

The goal of this project is to explore a new method to efficiently remove Pb(II) ions from water by processing Undaria pinnatifida into immobilized beads using sodium alginate and calcium chloride. The resulting biosorbent was characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS). Using immobilized U. pinnatifida, we investigated the effect of various factors on Pb(II) ion removal efficiency such as temperature, pH, ionic strength, time, and underlying biosorption mechanisms. For Pb(II) ion biosorption studies, Pb(II) ion biosorption data were obtained and analyzed using Langmuir and Freundlich adsorption models. It is found that the maximum Pb(II) ion adsorption capacity (X m ) of U. pinnatifida was estimated to be ~5 times greater than that of activated carbon, indicating the superior Pb(II) ion removal capability of U. pinnatifida compared to activated carbon. In addition, a thermodynamic study indicates that biosorption processes are found to be endothermic and an increase in the Pb(II) ion solution temperature provides a more preferential reaction toward Pb(II) ion biosorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Projecting Large Fires in the Western US With an Interpretable and Accurate Hybrid Machine Learning Method

More frequent and widespread large fires are occurring in the western United States (US), yet reliable methods for predicting these fires, particularly with extended lead times and a high spatial resolution, remain challenging. In this study, we proposed an interpretable and accurate hybrid machine learning (ML) model, that explicitly represented the controls of fuel flammability, fuel availability, and human suppression effects on fires. The model demonstrated notable accuracy with a F 1 -score of 0.846 ± 0.012, surpassing process-driven fire danger indices and four commonly used ML models by up to 40% and 9%, respectively. More importantly, the ML model showed remarkably higher interpretability relative to other ML models. Specifically, by demystifying the “black box” of each ML model using the explainable AI techniques, we identified substantial structural differences across ML fire models, even among those with similar accuracy. The relationships between fires and their drivers, identified by our model, were aligned closer with established fire physical principles. The ML structural discrepancy led to diverse fire predictions and our model predictions exhibited greater consistency with actual fire occurrence. With the highly interpretable and accurate model, we revealed the strong compound effects from multiple climate variables related to evaporative demand, energy release component, temperature, and wind speed, on the dynamics of large fires and megafires in the western US. Our findings highlight the importance of assessing the structural integrity of models in addition to their accuracy. They also underscore the critical need to address the rise in compound climate extremes linked to large wildfires.

54 ENVIRONMENTAL SCIENCES↗

High-Resolution Meteorology with Climate Change Impacts from Global Climate Model Data Using Generative Machine Learning

As renewable energy generation increases, the impacts of weather and climate on energy generation and demand become critical to the reliability of the energy system. However, these impacts are often overlooked. Global climate models (GCMs) can be used to understand possible changes to our climate, but their coarse resolution makes them difficult to use in energy system modelling. Here we present open-source generative machine learning methods that produce meteorological data at a nominal spatial resolution of 4 km at an hourly frequency based on inputs from 100 km daily-average GCM data. These methods run 40 times faster than traditional downscaling methods and produce data that have high-resolution spatial and temporal attributes similar to historical datasets. We demonstrate that these methods can be used to downscale projected changes in wind, solar and temperature variables across multiple GCMs including projections for more frequent low-wind and high-temperature events in the Eastern United States.

climate change↗

Assessing reservoir performance for geologic carbon sequestration in offshore saline reservoirs

Carbon capture and storage (CCS) is a technological strategy to reduce CO 2 emissions from hydrocarbon-based energy production and non-energy industrial emitters, like fertilizer and cement production. To expand the geographic opportunities for CCS, offshore geologic settings are increasingly considered for saline CO 2 storage, particularly where legacy oil and gas infrastructure may be repurposed for CO 2 transport and injection. In this context, the Gulf of Mexico (GoM), United States (U.S.), may offer tremendous opportunity for CCS because the surrounding states are among the largest CO 2 producers in the U.S. and there has been extensive oil and gas development over the last half century. Nevertheless, there remains significant uncertainty in how GoM reservoir/seal systems will respond to industrial-scale CO 2 injections, particularly in the context of meso-scale (1–10s of meters) permeability variations that are difficult to identify prior to injection. Such permeability variations can have significant impacts on CO 2 migration and fluid pressure propagation, both of which govern the overall effectiveness of the CCS project. This research uses ensemble simulation methods to quantify the influence of spatially variable and a priori unknown permeability fields on CO 2 plume development and fluid pressure propagation when CO 2 is injected at 1 MMt per year for ten years. Results show a number of characteristic patterns that reveal the substantial influence of both near- and far-field permeability on reservoir performance. By focusing on basin characteristics that are common among offshore basins worldwide, results from this study suggest that offshore CCS may be a feasible carbon management strategy in regions where offshore basins are proximal to industrial CO 2 sources.

42 ENGINEERING↗