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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fast tensor disentangling algorithm

Many recent tensor network algorithms apply unitary operators to parts of a tensor network in order to reduce entanglement. However, many of the previously used iterative algorithms to minimize entanglement can be slow. We introduce an approximate, fast, and simple algorithm to optimize disentangling unitary tensors. Our algorithm is asymptotically faster than previous iterative algorithms and often results in a residual entanglement entropy that is within 10 to 40% of the minimum. For certain input tensors, our algorithm returns an optimal solution. When disentangling order-4 tensors with equal bond dimensions, our algorithm achieves an entanglement spectrum where nearly half of the singular values are zero. We further validate our algorithm by showing that it can efficiently disentangle random 1D states of qubits.

Slagle, Kevin↗
DOE OSTI2023

A simple coin for a 2d entangled walk

We analyze the effect of a simple coin operator, built out of Bell pairs, in a 2d Discrete Quantum Random Walk (DQRW) problem. The specific form of the coin enables us to find analytical and closed form solutions to the recursion relations of the DQRW. The coin induces entanglement between the spin and position degrees of freedom, which oscillates with time and reaches a constant value asymptotically. We probe the entangling properties of the coin operator further, by two different measures. First, by integrating over the space of initial tensor product states, we determine the Entangling Power of the coin operator. Secondly, we compute the Generalized Relative Rényi Entropy between the corresponding density matrices for the entangled state and the initial pure unentangled state. Both the Entangling Power and Generalized Relative Rényi Entropy behaves similar to the entanglement with time. Finally, in the continuum limit, the specific coin operator reduces the 2d DQRW into two 1d massive fermions coupled to synthetic gauge fields, where both the mass term and the gauge fields are built out of the coin parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Dynamic Nanopeptide Assemblies for Trans-Tympanic Drug Delivery

Aim: Otitis media is a common otolaryngologic diagnosis worldwide. Invasive methods to curtail and treat frequent occurrences are undesirable, thus necessitating the identification and production of a non-invasive approach to treating the disease. Due to tympanic membrane thickness, ototopical drug delivery is challenging. In this preliminary study, formulations integrating nanopeptides and thermoresponsive polymeric hydrogels are utilized to improve the efficiency of trans-tympanic membrane drug delivery. Methods: Peptides were synthesized using standard Fmoc (fluorenylmethoxycarbonyl protecting group) based solid state peptide synthesis on an automated peptide synthesizer. Ciprofloxacin release was simulated using multiwell microplates with porous inserts. Rate of Ciprofloxacin release was measured over a 48-hour period using a 200 uL solution of peptide fibers and Ciprofloxacin at 1 wt% each, and the labeled peptide at 0.1 wt% in PBS at pH of 7.4. The cytotoxicity of the PA (peptide amphiphile, specifically c16-AHL 3 K 3 -CO 2 H) micelle and fiber with and without ciprofloxacin was investigated by examining epidermal keratinocyte viability in the presence of the material at various concentrations. Laser scanning confocal microscopy was performed with excitation of the calcein dye at 485 nm and the PA-TAMRA (rhodamine labeled peptide) at 515 nm. Results: We have demonstrated the potential viability of a self-assembled peptide amphiphile hydrogel capable of transitioning from a network of 1D nanoscale fibers to 0D micelles. This dissociative mechanism of action yields a peptide that is an effective cell penetrating peptide (CPP) while temporally controlling the release of the antibiotic ciprofloxacin. Conclusion: This work highlights the potential utility of the dynamic process of an engineered peptide hydrogel capable of dissociating into CPPs capable of facilitating drug delivery across the tympanic membrane.

cell culture↗
DOE OSTI2020

Analysis of the performance of different culvert boundary conditions in 2D shallow flow models

Culverts allow roads to safely traverse small streams or drainage ditches, and their proper design is critical to ensure a safe and reliable transportation network. A correct modelization of these hydraulic structures becomes crucial in the assessment of flood footprints or discharge peak estimation in a risk evaluation plan. The question of how to include culverts comes up frequently when assembling a hydraulic model that requires the presence of as many singular elements as possible. In this work, three different culvert integrations with the surface domain are studied and compared in the context of a 2D shallow water (SW) model. All of them are based on the Federal Highway Administration (FHWA) formulation for the culvert discharge estimation but differ in complexity and in the interaction with the numerical model for surface flow, some of them as internal boundary conditions. Several steady and unsteady validation test cases are presented and the numerical results are compared with the predictions from HEC-RAS 1D and HY-8 software. Furthermore, the culvert area, shape and their sensitivity to the 2D computational mesh is also analyzed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Final Technical Report

This report highlights of the last 3 years research. Discovery that one-layer (1L) epitaxial graphene plus one carbon interfacial buffer layer (BfL) , both grown by sublimation on SiC(0001), present a stiffness upon indentation similar/larger than bulk diamond and resist to perforation by a diamond indenter. Discovery of an sp 2 - sp 3 phase transformation upon indentation at room temperature of 1L+BfL epitaxial graphene on SiC, the new ultra-hard, ultra-stiff and insulating sp 3 phase was named Diamene . Demonstration of Å-Indentation (ÅI) measurements to measure the stiffness (up to 1 TPa) of ultra-thin (down to 1 atomic layer) films on substrates. First measurement by ÅI of the stiffness of Q-Carbon nano-filaments. Discovery of an oscillatory behavior in friction forces and work function values for even and odd number of layers in polycrystalline MoS 2 films, associated to the oscillatory piezoelectricity of the grains . Demonstration that monolayer MoS 2 can efficiently screen the vdW interaction of the underlying substrate with external systems. Identification of SiC buried terraces and graphene number of layers in a continuous film of epitaxial graphene on SiC by machine learning algorithms. New understanding of defects formation in monolayer MoS 2 . Demonstration of a new method based on thermal scanning probe lithography (t-SPL) for patterning electrodes on 2D materials overcoming EBL limitations . Demonstration of t-SPL for patterning nanoscale magnetic quantum waveguides . New understanding of how charged nanoparticles electrostatically assemble in 1D .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Development of Heat Pipe Reactor Modeling in SAM

System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods available in PETSc. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report presents the development of new capabilities for modeling the heat pipe type reactor systems. The need for power at remote locations away from a reliable electrical grid is an important niche for nuclear energy. Heat pipe-cooled fast-spectrum nuclear reactors are well suited for these applications. The key feature of the heat pipe reactors is the use of heat pipes for heat removal from the reactor core. The heat pipe makes use of the phase change of the working fluid and transports a large amount of heat from the evaporator to the condensation end with very small temperature drops. In contrast to the traditional nuclear reactor system that makes use of pumped loop for extracting the thermal power, the heat pipe reactors make use of hundreds of heat pipes for removing the thermal power (including the decay heat) passively. This could potentially significantly improve the reliability and safety of the reactor systems. The essential part in the analysis of a heat pipe type reactor is the modeling of heat transport inside the heat pipe. The capability of SAM is extended in this work to enable the modeling of the conventional heat pipe. Two alternative modeling options, 2D-RZ Heat conduction and 3D-1D coupling, are developed, which are both based on the assumption that the heat pipe vapor core can be modeled as a superconductor of extremely high thermal conductivity. Both modeling options are verified with a simplified thermal resistance model. The heat pipes are also coupled with the fuel region of a prototype micro reactor under both normal and off-normal conditions. It is confirmed that both modeling options can correctly model the heat transport in the heat-pipe reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Modeling of Nonlocal Electron Conduction for Inertial Confinement Fusion

In this report Chenhall presents a new Monte Carlo (MC) transport method developed as part of his PhD thesis work funded via fellowship by Sandia National Laboratories. The model is used to simulate the electron thermal transport within inertial confinement fusion (ICF) type problems. The new model aims to improve upon the currently used implicit Schurtz, Nicolai, and Busquet (iSNB) method, in particular by using finite particle ranges in comparison to the exponential solution of a diffusion method and by improved higher order angular modeling. The new method is being developed using the 1D LILAC and 2D DRACO codes developed by the Rochester Laboratory for Laser Energetics. The model is compared to iSNB for several ICF type problems: Omega shot 60303 a shock timing experiment, Omega shot 68951 a cryo target implosion and a NIF phase plate polar direct drive design. Overall, the MC method performs at least as well as the iSNB method and appears to indicate a lower predicted preheat ahead of the shock fronts. However, the difference in overall results between iSNB and MC transport is small for the choice of test problems and further simulations will need to be run to fully understand the difference between the models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Improvements to Bison Validation Base for LWR Fuel

The Bison fuel performance code is being developed by Idaho National Laboratory (INL) to analyze a wide range of fuel forms and operating conditions with the flexibility to conduct simulations in 1D through 3D geometries. Bison plays an important role in the development of advanced fuel with improved accident tolerance for existing light water reactors (LWRs), the improved understanding of mechanisms in fuel designs in a wider range of operating conditions, and the facilitation of future development of fuel for advanced reactor designs. Additionally, industry interest in advanced fuels has also driven Bison development for advanced fuels in the last few years. All of these factors combine to create a potential increase of new Bison users. These new users will potentially be interested in the Bison LWR validation base for examples of Bison's capabilities and how to use Bison. Current users also rely on the Bison validation base as a demonstration of the best practices settings and material behavioral models. Bison, both through direct updates to the Bison source code and to the nearly daily changes and improvements in the underlying MOOSE framework source code, undergoes nearly continuous changes. It is necessary that these source code changes are reflected with updated input files in the Bison validation base. Periodic updates of the validation case input files should also be accompanied by a review and revision of the validation case documentation on which our users rely. Therefore our efforts under this milestone were guided by two objectives: (1) Update the Bison LWR validation input files to use current Bison simulation settings, and (2) Enhance the ease-of-use for Bison through improved documentation These objectives build on the goals identified FY18 CASL milestone reports. During FY18 we addressed issues with the robustness of Bison and identified a need to migrate the assessment suite to the more reliable tensor mechanics module system and set a goal of standardizing the Bison input files. The FY18 CASL milestone report on updates to the Bison documentation system listed continued development of user-focused guides and examples along with revisions to the validation case documentation as future development goals. During FY19 we have separated these two objectives into four different focus areas for our work on this milestone. Our first two focus areas target the existing Bison validation suite: update the existing LWR validation cases and the accompanying documentation. The second two focus areas center on adding new capabilities: a new Bison LWR validation case and expansion of user support documentation. In the following report each of these four focus areas are discussed as a separate section. We conclude the report with a summary of potential future work to build on the efforts of this year.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Engineering Accessible Adsorption Sites in MOFs for CO 2 Capture (Final Report)

The overall goal of this project was to synthesize metal-organic frameworks (MOFs) with improved CO 2 adsorption and selectivity properties for potential application in removing this greenhouse gas from flue gas streams during fossil fuel processing. MOFs are an important class of 2-dimensional (2D) and 3D supramolecular coordination polymer networks that are comprised of organic linkers (ligands) and metal ion-units or clusters. They generally possess very high surface area, porosity, variable thermal stability and tunable chemistry, which make them potentially candidates CO 2 adsorption. The three specific objectives of this project were as follows: 1) To synthesize MOFs with metal ions adsorption sites in more accessible locations within the structures (towards the center of the organic linkers) in order to enhance their CO 2 adsorption characteristics; 2) To investigate the CO 2 adsorption properties of new MOFs containing pyrazine- and other nitrogen containing ligands as possible improved alternatives to known amine-functionalized MOFs; and 3) To investigate the nature of the adsorption sites and mechanism(s) by conducting computational studies on CO 2 adsorption within the MOF structures and compare the results with experimental observations. The main outcomes of this research are as follows. Nitrogen-containing ligands that possesses a diaza-12-crown-4-ether moiety at the center of two phenylcarboxylic acid groups was utilized to synthesize 3D MOFs in which the added transition metal ions (i.e.CO 2 + and Mn2+) were coordinated within the crown moieties. Therefore, the structures had the metal ions in more accessible locations. The new 3D structures, being non-porous however, showed negligible adsorption capacity for CO 2 . The ligand 2,3,5,6,-pyrazinetetracarboxylic acid (PZTC) was successfully used to synthesize four new MOFs, each with one of the following metal ion; Ca2+(1D), Zn2+(2D), Mn2+ (3D) and Gd3+(3D), and with the dimensionality (D) indicated. The Ca-, Zn- and Mn- PZTC-based MOFs had no obvious accessible pores and showed no adsorption capacity for CO 2 . Gd-PZTC structure however, showed promising capacities of 1.0 mmol/g and 0.6 mmol/g at 273K and 298 K respectively. Another nitrogen-containing ligand explored was 2,2’-dinitro- trans-4,4’- stilbenedicarboxylic acid (DNSDC) and in combination with a co-ligand, 2,2’-bipyridine (2,2’-BPY). The combination of DNSDC with CO 2 + and Mn2+ yielded four new thermally stable MOFs that showed significant CO 2 absorption capacities. The experimental CO 2 adsorption capacities varied among the structures, ranging between 1.8 mmol/g at 256 K and 0.8 mmol/g at 298K. The DNSDC-based structures maintained significant stability and capacities over many adsorption cycles at 298K. With 2,2’-diamino- trans-4,4’-stillbene dicarboxylic acid (DASDC) as ligand instead of DNSDC, new 3D MOF structures were also synthesized. The structures however were less stable, and decomposed on activation (exposure to vacuum and or solvents) and therefore showed negligible CO 2 adsorption capacities. The dinitro-stilbene based MOFs showed promising CO 2 adsorption capacities, thermal stabilities and recyclability, and therefore showed potential for application in CO 2 removal from flue gas. The research accomplishments presented herein supports the Department of Energy’s (DOE) Office of Fossil Energy and the National Energy Technology Laboratory (NETL) mission in the area of research that advances the science of coal technologies, specifically carbon capture and storage. The research outcomes can guide rational design/synthesis strategies towards producing advanced materials for CO 2 capture. However, further research is needed in order to develop the materials to meet or exceed capacities and stabilities that are reported for their counterparts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Addendum to the REBUS Users Guide: REBUS-PC (V.1.5)

The Department of Energy (DOE) National Nuclear Security Administration (NNSA) Material Management and Minimization (M3) Reactor Conversion Program uses the REBUS-PC computer code to provide reactor physics and core design information such as neutron flux distributions in space, energy, and time, and to track isotopic changes in fuel and neutron absorbers with burnup. REBUS-PC has evolved from the original REBUS code, which was created starting in the 1960’s to study large liquid metal cooled fast reactors. In particular, additional outputs were added to improve user convenience and some inputs were modified to improve the functionality of the software. REBUS and REBUS-PC both model the external cycle, and are very general codes with 1D, 2D, and 3D neutronics capabilities, and with complete fuel shuffling capabilities. REBUS remains an extremely efficient reactor analysis tool for use in fast reactor systems, and so development has continued at Argonne National Laboratory (ANL) to this day for non-thermal reactor applications. While retaining the efficient computational engine of REBUS, REBUS-PC has evolved to its present status with continuous development since 1999. REBUS-PC has numerous changes and enhancements directed toward the needs of the thermal reactor analyst using Windows or Linux-based computational platforms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Earthquake Ground Motion Simulations on the Sierra High-Performance Computing System

Physics-based three-dimensional (3D) numerical simulations of earthquake ground motions provide an alternative to reliance on limited and highly scattered empirical data and models for seismic hazard assessment. We performed fully 3D earthquake ground motion simulations on the Sierra and Lassen high-performance computing (HPC) platforms at Livermore Computing. These new HPC platforms feature graphics processing unit (GPU) acceleration for improved performance. Ground motions were computed with SW4, a summation-by-parts finite difference code for anelastic wave propagation. SW4 was recently enhanced to run efficiently on GPU-accelerated platforms. We found that SW4 runs almost fifty (50) times faster in terms of node-hours on new GPU-accelerated platforms compared to conventional central processing unit (CPU) platforms with agreement of computed ground motion time-series to the full single precision which they are written. We focused on moment magnitude, M W , 7.0 earthquakes on the Hayward Fault. We were able to run three simulations resolving ground motions from static displacements (0 Hz) to frequencies of 10 Hz (wavelengths as short as 50 meters) making these Sierra calculations the highest resolution regional-scale earthquake simulations ever made for California. Results show good agreement between simulated ground motion intensities (peak ground velocity and acceleration, spectral response) and empirical models, including frequencies above 10 Hz. On Lassen we were able to run a suite of 52 M W 7.0 Hayward Fault earthquake simulations resolved 0-5 Hz for both plane-layered, one-dimensional (1D) and 3D Earth models. These simulations were used to develop a methodology for characterizing and removing systematic path and site effects which bias ground motion intensities. These simulations using the newly enhanced SW4 code allow us to run higher resolution seismic simulations with shorter run times, providing a new capability for seismic hazard and risk studies. Results were presented at scientific conferences and workshops and two publications are being prepared based on work performed in this project.

58 GEOSCIENCES↗
DOE OSTI2019

NEAMS Workbench and Bison Fuel Performance Remote Application Configuration

The mission of the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished using computing architectures that range from laptops to leadership class facilities. The NEAMS Workbench [1,2,3] initiative will facilitate the transition from conventional computer codes to high-fidelity ones by providing a common analysis environment and interface for model creation, review, execution, output review, and visualization for integrated codes. The BISON fuel performance code [4] is a finite element method (FEM)-based software being developed by multiple organizations led by the Idaho National Laboratory for the US Department of Energy Office of Nuclear Energy. BISON can simulate a variety of fuel and cladding compositions and geometries in varying dimensionalities, depending upon the problem type and complexity, including one-dimensional (1D), 1.5D, 2D axially symmetric (2D-rz), 2D radial-azimuthal (2D-rθ), or 3D models. The NEAMS Workbench allows execution of the BISON fuel performance code on local and remote compute resources. In this report, the detailed instructions of configuring the NEAMS Workbench for remote execution of the BISON fuel performance code on a portable batch system (PBS)-scheduled compute resource, as well the transfer of associated Bison files, is illustrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Use of Neutron Flux Calculated by Shift in a Grizzly Reactor Pressure Vessel Fracture Simulation

The reactor pressure vessel (RPV) plays the critical role of containing the reactor and coolant in a light water reactor nuclear power plant, and must be able to safely perform this function under a variety of normal and off-normal transient loading conditions. The RPV is subjected to harsh environmental conditions (elevated temperature and high neutron flux) whenever the plant is operating, which leads to embrittlement of the steel over time. RPVs contain populations of flaws introduced during the manufacturing process, and the primary safety concern is that during a transient event, a fracture could initiate at the site of one of these flaws and lead to rupture of the RPV. RPVs are very rugged structures, and the probability of this occurring is very low, but as the RPV's steel becomes embrittled over time, its resistance to fracture decreases and this becomes more likely. Assessing the likelihood of RPV fracture during a transient event involves performing a probabilistic fracture mechanics analysis, in which random sampling procedures are used to assess the probability of fracture of a population of flaws. Grizzly offers unique capabilities for modeling the RPV using 1D, 2D, or 3D representations, taking advantage of parallel computing for this type of analysis. One of the important inputs to Grizzly is the spatial distribution of the neutron fluence, which has a large impact on the material embrittlement, and should thus be characterized as accurately as possible. The VERA core simulator developed by the CASL program takes advantage of high performance computing resources to perform high-fidelity multiphysics simulations of reactor physics, including the effects of neutron transport, fuel performance, and thermal hydraulics. Recently a capability was developed to also evaluate neutron fluxes away from the reactor core through the Shift code. This allows for a detailed 3D map of the spatial variation of the fluence in components such as the RPV to be computed, which is ideal for use with Grizzly. This report documents a procedure developed to use the fluences computed in Shift in a Grizzly simulation, which allows for improved realisim in the prediction of the effects of environmental exposure on propensity for reactor pressure vessel fracture. This capability demonstrated on RPVs with multiple types of configurations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Study of shortwave spectra in fully 3D environment: synergy between scanning radars and spectral radiation measurements (final Report)

Overview of 3D atmospheric radiative transfer in cloudy atmosphere for Reports on Progress in Physics. We surveyed the 3D atmospheric radiative transfer literature over the past 50 years and identify three concurrent and intertwining themes: first, how to assess the damage (bias) caused by 3D effects in the operational 1D radiative transfer models? Second, how to mitigate this damage? Third, can we exploit 3D radiative transfer phenomena to invent new observation methods and technologies? Two equally important application areas for atmospheric radiative transfer in general, and 3D in particular, were identified: broadband radiative energy budget estimation and wavelength-specific optical remote sensing signal modeling. As illustrations, both satellite and ARM observations were highly used.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Engineering Accessible Adsorption Sites in MOFs for CO 2 Capture

The overall goal of this project was to synthesize metal-organic frameworks (MOFs) with improved CO 2 adsorption and selectivity properties for potential application in removing this greenhouse gas from flue gas streams during fossil fuel processing. MOFs are an important class of 2-dimensional (2D) and 3D supramolecular coordination polymer networks that are comprised of organic linkers (ligands) and metal ion-units or clusters. They generally possess very high surface area, porosity, variable thermal stability and tunable chemistry, which make them potential candidates for CO 2 adsorption. The three specific objectives of this project were as follows: 1) To synthesize MOFs with metal ion adsorption sites in more accessible locations within the structures (towards the center of the organic linkers) in order to enhance their CO 2 adsorption characteristics; 2) To investigate the CO 2 adsorption properties of new MOFs containing pyrazine- and other nitrogen containing ligands as possible improved alternatives to known amine-functionalized MOFs; and 3) To investigate the nature of the adsorption sites and mechanism(s) by conducting computational studies on CO 2 adsorption within the MOF structures and compare the results with experimental observations. The main outcomes of this research are as follows: Nitrogen-containing ligands that possess a diaza-12-crown-4-ether moiety at the center of two phenylcarboxylic acid groups were utilized to synthesize 3D MOFs in which the added transition metal ions (i.e. Co 2+ and Mn 2+ ) were coordinated within the crown moieties. Therefore, the structures had the metal ions in more accessible locations. The new 3D structures, being non-porous however, showed negligible adsorption capacity for CO 2 . The ligand 2,3,5,6,-pyrazinetetracarboxylic acid (PZTC) was successfully used to synthesize four new MOFs, each with one of the following metal ions; Ca 2+ (1D), Zn 2+ (2D), Mn 2+ (3D) and Gd 3+ (3D), and with the dimensionality (D) indicated. The Ca-, Zn- and Mn- PZTC-based MOFs had no obvious accessible pores and showed no adsorption capacity for CO 2 . Gd-PZTC structure however, showed promising capacities of 1.0 mmol/g and 0.6 mmol/g at 273K and 298 K respectively. Another nitrogen-containing ligand explored was 2,2’-dinitro- trans-4,4’- stilbenedicarboxylic acid (DNSDC) and in combination with a co-ligand, 2,2’-bipyridine (2,2’-BPY). The combination of DNSDC with Co 2+ and Mn 2+ yielded four new thermally stable MOFs that showed significant CO 2 absorption capacities. The experimental CO 2 adsorption capacities varied among the structures, ranging between 1.8 mmol/g at 256 K and 0.8 mmol/g at 298K. The DNSDC-based structures maintained significant stability and capacities over many adsorption cycles at 298K. With 2,2’-diamino- trans-4,4’-stillbene dicarboxylic acid (DASDC) as ligand instead of DNSDC, new 3D MOF structures were also synthesized. The structures, however, were less stable, and decomposed on activation (exposure to vacuum and or solvents) and therefore showed negligible CO 2 adsorption capacities. The dinitro-stilbene based MOFs showed promising CO 2 adsorption capacities, thermal stabilities and recyclability, and therefore showed potential for application in CO 2 removal from flue gas. The research accomplishments presented herein support the Department of Energy’s (DOE) Office of Fossil Energy and the National Energy Technology Laboratory (NETL) mission in the area of research that advances the science of coal technologies, specifically carbon capture and storage. The research outcomes can guide rational design/synthesis strategies towards producing advanced materials for CO 2 capture. However, further research is needed in order to develop the materials to meet or exceed capacities and stabilities that are reported for their counterparts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Rupture Dynamics Simulations of Shallow Crustal Earthquakes on Reverse Slip Faults

The main goal of this study was to perform dynamic rupture simulations in order constrain the characterization of kinematic rupture models implemented in techniques for simulating strong ground motion for crustal earthquakes. First, we investigated the rupture process of the 2008 Iwate-Miyagi Nairiku earthquake by developing a dynamic rupture model on a reverse fault using a trial-and-error technique that produced a slip distribution and near-fault ground motion that matched the recorded ones. The simulations were performed in the frequency range 0-2 Hz, using a 3D staggered grid finite-difference method and a linear slip weakening friction law. Constrained by the observed slip distribution and consistent with dynamic rupture models, the derived kinematic rupture model of the Iwate-Miyagi Nairiku earthquake contains areas with relatively large slip rate, representing strong motion generation areas, set against lower amplitude heterogeneous background slip, and a relatively low slip rate in the weak zone of the top-most crust (upper 3km). Second, we performed rupture dynamics modeling to constrain shallow slip characterization in rupture models for strike-slip crustal earthquakes. The objective was to establish general rules about the characterization of slip rate function and slip at shallow depths and in the strong motion generation areas (SMGAs). The simulations of spontaneous rupture were performed in the frequency range 0-2.0Hz, using a 3D staggered-grid finite-difference method and a layer over half-space 1D crustal velocity model with a minimum shear-wave velocity of 2.8 km/s. In order to account for changes in material ductility and reduction of stress drop, observed in the shallow crust (upper 3-5 km), and the transition from ductile state to brittle state in the upper seismogenic zone, in our stress models we included a shallow weak zone (<4km). In this zone the stress drop was set to zero at the free surface and gradually increased with depth, while the slip weakening distance was set to 75 cm at the free surface and decreased to 50 cm at the base of the weak zone. As in the case of reverse faulting during the Iwate-Miyagi Nairiku earthquake, from these computations we found a systematic change in the shape of the slip-rate function, from Kostrov-type in the deeper part of the fault to a more symmetric cosine-type in the upper few kilometers, near the free-surface. Moreover, the average slip duration in the weak zone, with respect to slip duration in the deeper parts of the fault, increases by at most a factor of 1.5. We found a systematic and gradual change in the shape of the slip-rate function from Kostrov-type in the asperity areas (SMGAs), to more symmetric cosine-type in the upper few km near the free-surface, on the long period motion generation area (LMGA). The effective rise time in the LMGA, with respect to that in the SMGAs, increases by at most a factor of 2. Effective rise time is the time difference between the time at which the slip rate drops to a level that is equal to 25% of its peak and the onset time of the signal. In addition, the slip in the LMGA located above the SMGAs is almost the same as the one in the SMGAs, and about 1.5 times larger than the average slip.

58 GEOSCIENCES↗
DOE OSTI2020

Supercritical Reforming of Wet Ethanol for High Efficiency Direct-injection Heavy-duty Compression-ignition Engines

The purpose of the research was to investigate the potential of using a mature bio-fuel in heavy-duty compression ignition engines. By co-optimizing both the fuel characteristics and engine system the potential for a superior outcome was demonstrated. The use of wet bio-ethanol eliminates the majority of the energy intensive distilling and dehydrating fuel production processes, which moves the fuel towards carbon neutral and also lowers the fuel costs. The relatively high water content of the resulting fuel is leveraged in the proposed novel combustion system by incorporating an integrated high efficiency exhaust waste heat recovery system. This results in significantly higher thermal efficiency. In addition the combustion system features low criteria pollutant emissions and the potential to reduce the initial cost of the engine system hardware. Substantial societal benefits are demonstrated through the co-optimization of the fuel and engine system. A computational proof-of-concept study has been performed to demonstrate the potential benefits of a novel wet ethanol heavy-duty compression ignition combustion system featuring integrated exhaust waste heat recovery. A combined in-cylinder closed cycle 3D computational fluid dynamics (CFD) - 1D engine system simulation approach was used. The models were validated to baseline engine data using diesel fuel and then applied to the wet ethanol study. The original concept was to maximize exhaust waste heat recovery through supercritical reforming of the wet ethanol fuel. Phase I simulation results indicated that the optimal solution for maximum engine efficiency gains were realized through maximizing thermo-mechanical recuperation with negligible fuel reformation. The results show the potential to achieve impressive gains in brake thermal efficiency (BTE) over the base diesel engine. The potential to increase BTE up to 20.9% over the base diesel engine was demonstrated, with even larger gains possible through reduced in-cylinder heat transfer losses. The majority of the efficiency gains were realized through integrated high efficiency exhaust waste heat recovery. The concept also has the potential to achieve future ultra-low NO x emissions standards and negligible engine-out soot emissions. The mixing controlled combustion of high temperature wet ethanol features relatively low engine-out NO x emissions without the need for exhaust gas recirculation (EGR). The soot free combustion enabled by the relatively high oxygen content of ethanol also allows for the use of stoichiometric mixing controlled combustion, which is not practical with diesel fuel. When stoichiometric combustion is used a simple passive 3-way catalyst can be used for exhaust emissions after-treatment and near zero tailpipe emissions. The Phase I simulations results have defined the system layout and requirements in preparation for the Phase II experimental proof-of-concept study. The potential applications of the research include most current applications of diesel engines. The Phase I study focused on heavy-duty on-highway class 8 trucks. However, virtually any application that requires highly efficient clean power generation would benefit from the novel engine system proposed. The results indicate substantial fuel cost savings and reduced greenhouse gas emissions with similar or reduced initial system hardware costs compared to modern diesel engine systems.

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