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NASA NTRS2019

Long-Lived In-Situ Solar System Explorer (LLISSE): Potential Contributions to the Next Decade of Solar System Exploration

Venus, while having similar size, mass, and location in the solar system to Earth, varies from Earth in many ways and holds many scientific mysteries despite many missions that have focused on it in the past. Primary differences include Venus' climate, atmosphere, and perhaps most notably the extreme surface conditions. The layers of sulfuric acid clouds and high pressure CO2 laden atmosphere make remote sensing at Venus much less effective than at other solar system bodies. In addition, surface conditions present formidable engineering challenges due to the high temperature, pressure, and reactive chemistry. To date, landed missions have not been able to last more than about 2 hours on the surface [1]. This has resulted in significant knowledge gaps about the surface conditions of this important body in the solar system. The science community has effectively no in-situ temporal data at the Venus surface. These data are critical for the development of a thorough understanding of Venus' weather and the processes by which chemical species interact with each other and are transported throughout the atmospheric column. The LLISSE platform, and its variants, are a foundation for future mission concepts based on a core set of long-lived technologies providing significant new science as well as demonstrating new technical capabilities. After completion, LLISSE has the potential to be a complimentary element to missions going to Venus and would provide unique and important science to missions whether they be orbiters or short duration landers.

Kremic, Tibor↗

NASA NTRS2019

Long-Lived In-Situ Solar System Explorer (LLISSE)

Kremic, Tibor↗

DOE OSTI2017

Collaboratory=Collaborate+Laboratory: The Mid-Columbia STEM Education Collaboratory

Pacific Northwest National Laboratory created a network focused on collaboration in STEM education to design and deliver projects, resources, and professional learning opportunities in a testbed environment. How do you uncover and fill gaps in equitable access to high-quality science, technology, engineering, and math (STEM) education offerings in your local region? Where might you deploy strategies to improve STEM workforce preparation and increase public understanding of STEM-oriented issues? And how can you help to ensure that students, educators, parents, and the community are aware of these programs and know how to access them in schools, colleges, and community venues? If you are the Pacific Northwest National Laboratory (PNNL), you take on the huge goal of designing and implementing an innovative STEM education collaboration project that impacts all levels of local education, both inside and outside of school settings. PNNL is one of the 17 national laboratories funded by the U.S. Department of Energy. Operated by Battelle, PNNL has a vested interest in preparing the next generation of scientists and engineers for their future careers, thus building a STEM-capable workforce and creating a STEM-literate community. One of Battelle’s core principles is a commitment to STEM education and its role in business competitiveness and quality of life. PNNL has been active in STEM education for decades, providing internships for future scientists, giving educators in-house lab experiences, and engaging its researchers in STEM outreach activities in classrooms and the community. The Collaboratory is a relatively recent outcome of Battelle’s longstanding efforts in STEM education. The original Collaboratory planning documents, developed by PNNL’s Office of STEM Education (OSE), state the objective to “design, implement, and mature a local STEM education collaboration zone that highlights the power of PNNL and Battelle to impact the educational ecosystem and serve as a model for amplifying and accelerating progress in addressing our STEM education and workforce challenges” (PNNL 2013). In other words, we (the OSE) sought to create a zone of collaboration in which members co-design and deliver STEM education programs, share findings and lessons learned from their experiences, and co-manage and sustain the organization. We started by identifying possible collaborators located nearby in the largely rural southeast corner of Washington State. Recognizing that our potential collaborators had differing norms, values, and relationships within the community, as well as their own areas of expertise and purpose, we convened representatives from K–12 public and private schools, higher education, community-based learning providers, and local business and industry to brainstorm a unified vision to resolve gaps in local STEM education needs. Through discussions with these collaborators, we started hunting for gaps where STEM efforts were lacking but a desire to improve existed. We gave ourselves permission to try things out and built a testbed space where we could experiment with new ideas, gather evidence of feasibility, and treat failures as constructive learning opportunities. Through this generative process and with seed funding from Battelle, inter-organizational teams now work together, both virtually and in real time, to develop, test, and deploy resources to support student success, educators’ effectiveness, and community engagement in STEM. Thus, the Mid-Columbia STEM Education Collaboratory (Collaboratory) was born. This is the story of our beginnings: our challenges, our lessons learned, and emerging indicators of success. For those interested in launching an education–business–community STEM learning ecosystem, we share our story.

Collaboratory↗

DOE OSTI2024

Impact of anisotropy on TRISO fuel performance

Manufacturing of tristructural isotropic (TRISO) particles involves the deposition of pyrolytic carbon (PyC) and silicon carbide (SiC) layers using the fluidized bed chemical vapor deposition (CVD) process. The CVD process is known to generate polycrystalline layers with crystallographic textures, which imparts anisotropic thermophysical properties to the layers. Past studies have shown the risk for particle failure increases with an increase in anisotropy. The limit beyond which the anisotropy of PyC layers becomes unacceptable due to failure risk has been identified as a high-priority knowledge gap. This work presents a first systematic study on the effects of anisotropic thermal and mechanical properties on TRISO fuel performance. This computational study, performed using the fuel performance code BISON, investigates how the anisotropy in elasticity and thermal properties affect the stresses, temperature, and failure of a TRISO particle. The influence of other factors, such as operating temperature and particle geometry on the anisotropy effects, also has been analyzed. The studies utilize the recently published anisotropic elasticity and thermal behavior models for TRISO PyC and SiC layers implemented using tensors with full anisotropic capability. The spherical TRISO particles with anisotropic properties were found to have greater maximum tensile stress and significantly higher failure probability than the spherical particles with isotropic properties. In conclusion, the fuel performance predicted using these recently developed models was found to be comparable with the performance obtained using the historical models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Verification and Validation of Spectral Element Code for Supercritical CO2 Flow in Vertical Heated Tubes

The investigation of heat transfer in supercritical CO2 (sCO2) has garnered considerable attention in recent decades, given sCO2's potential as a promising working fluid for advanced power conversion cycles. Despite previous research efforts, there are still gaps in our understanding of sCO2 heat transfer, particularly in conditions associated with heat transfer deterioration. To delve into sCO2 heat transfer more comprehensively, we propose employing the high-fidelity computational fluid dynamics code NekRS to simulate sCO2 flow using the large eddy simulation technique. Through graphics processing unit acceleration, NekRS achieves a higher computational speed than traditional CPU-based systems. However, before using NekRS in practical applications involving sCO2, it is imperative to perform verification and validation. Here, this paper presents our efforts to verify and validate the NekRS code's capability for simulating sCO2 using heated vertical tubes, where heat transfer deterioration usually happens. To accommodate the unique properties of sCO2, we have modified the NekRS code by integrating third-party property modules, such as REFPROP and PROPATH. Our simulations are compared with experimental and numerical data from the literature, instilling confidence in leveraging NekRS for future engineering applications. Our simulations also reveal that the accuracy of the property module significantly impacts the results, with REFPROP outperforming PROPATH for sCO2 properties. Additionally, we observed that, depending on the flow direction, buoyancy can either enhance or suppress turbulence in sCO2 flow. In upward flow, under certain conditions, the suppressed turbulence leads to heat transfer deterioration, resulting in elevated wall temperatures.

NekRS↗

DOE OSTI2014

Low Emissions Burner Technology for Metal Processing Industry using Byproducts and Biomass Derived Liquid Fuels (Final Report)

This research and development efforts produced low-emission burner technology capable of operating on natural gas as well as crude glycerin and/or fatty acids generated in biodiesel plants. The research was conducted in three stages (1) Concept definition leading to the design and development of a small laboratory scale burner, (2) Scale-up to prototype burner design and development, and (3) Technology demonstration with field vefiication. The burner design relies upon the Flow Blurring (FB) fuel injection based on aerodynamically creating two-phase flow near the injector exit. The fuel tube and discharge orifice both of inside diameter D are separated by gap H. For H < 0.25D, the atomizing air bubbles into liquid fuel to create a two-phase flow near the tip of the fuel tube. Pressurized two-phase fuel-air mixture exits through the discharge orifice, which results in expansion and breakup of air bubbles yielding a spray with fine droplets. First, low-emission combustion of diesel, biodiesel and straight VO (soybean oil) was achieved by utilizing FB injector to yield fine sprays for these fuels with significantly different physical properties. Visual images for these baseline experiments conducted with heat release rate (HRR) of about 8 kW illustrate clean blue flames indicating premixed combustion for all three fuels. Radial profiles of the product gas temperature at the combustor exit overlap each other signifying that the combustion efficiency is independent of the fuel. At the combustor exit, the NOx emissions are within the measurement uncertainties, while CO emissions are slightly higher for straight VO as compared to diesel and biodiesel. Considering the large variations in physical and chemical properties of fuels considered, the small differences observed in CO and NOx emissions show promise for fuel-flexible, clean combustion systems. FB injector has proven to be very effective in atomizing fuels with very different physical properties, and it offers a path forward to utilize both fossil and alternative liquid fuels in the same combustion system. In particular, experiments show that straight VO can be cleanly combusted without the need for chemical processing or preheating steps, which can result in significant economic and environmental benefits. Next, low-emission combustion of glycerol/methane was achieved by utilizing FB injector to yield fine droplets of highly viscous glycerol. Heat released from methane combustion further improves glycerol pre-vaporization and thus its clean combustion. Methane addition results in an intensified reaction zone with locally high temperatures near the injector exit. Reduction in methane flow rate elongates the reaction zone, which leads to higher CO emissions and lower NOx emissions. Similarly, higher air to liquid (ALR) mass ratio improves atomization and fuel pre-vaporization and shifts the flame closer to the injector exit. In spite of these internal variations, all fuel mixes of glycerol with methane produced similar CO and NOx emissions at the combustor exit. Results show that FB concept provides low emissions with the flexibility to utilize gaseous and highly viscous liquid fuels, straight VO and glycerol, without preheating or preprocessing the fuels. Following these initial experiments in quartz combustor, we demonstrated that glycerol combustion can be stably sustained in a metal combustor. Phase Doppler Particle Analyzer (PDPA) measurements in glycerol/methane flames resulted in flow-weighted Sauter Mean Diameter (SMD) of 35 to 40 μm, depending upon the methane percentage. This study verified that lab-scale dual-fuel burner using FB injector can successfully atomize and combust glycerol and presumably other highly viscous liquid fuels at relatively low HRR (<10 kW). For industrial applications, a scaled-up glycerol burner design thus seemed feasible.

03 NATURAL GAS↗

DOE OSTI2022

Energy Equity and Environmental Justice Summit Report 2022

Pacific Northwest National Laboratory (PNNL) hosted a limited-engagement Energy Equity and Environmental Justice (EEEJ) Summit on September 28, 2022, with the Department of Energy (DOE) Office of Economic Impact and Diversity (DOE-ED) and DOE national laboratories: Argonne National Laboratory, Idaho National Laboratory, Lawrence Livermore National Laboratory, National Renewable Energy Laboratory, Oak Ridge National Laboratory, Sandia National Laboratories, and Savannah River National Laboratory. The goal of the Summit was for labs to highlight their capabilities in the EEEJ space and connect them to DOE-ED’s mission and goals as well as share lessons learned and best practices in our various programmatic spaces. The event commenced with an opening address from Director Shalanda Baker (DOE-ED), which included a call to action for the national labs. Three presentation panels followed, giving insights to the programs stewarded by national laboratories that are currently taking steps to enhance the way science is implemented through equity and justice lenses. A roundtable discussion concluded the Summit and highlighted lessons learned, gaps, challenges, opportunities, and future needs that will improve the impact and partnership of EEEJ work at DOE, national laboratories, at other agencies and institutions, and in other programmatic areas. Interest among participants to stay connected and coordinated and to partner on EEEJ work across labs was emphasized, including a suggestion to establish an intra-laboratory community of practice.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2020

eVTOL Passenger Acceptance

With the expected introduction of electric vertical takeoff and landing (eVTOL) aircraft for urban air mobility (UAM) services, passenger acceptance has become an issue of interest to manufacturers and operators. This study took an initial look at what passengers expect from an eVTOL UAM flight experience – what aspects matter most, what might be acceptable, and where there are gaps in our understanding. The analysis included a literature search and interviews with experts from the aviation community to identify passenger concerns and potential mitigations. Passenger concerns were found to fall into six general categories: perceived safety, noise and vibration, availability and access, passenger well-being, concern for the environment, and vehicle motion. The study used a modified quality function deployment approach to correlate these passenger concerns with design and operational variables, highlighting how design and operational parameters can mitigate the passenger concerns. NASA research can address the passenger concerns by developing simulation capabilities and noise models, characterizing propulsion system performance, taking direct measurem and conducting further studies of market demand and design methods.

Edwards, Thomas↗

DOE OSTI2014

Temperature- and size-dependent characteristics in ultrathin inorganic light-emitting diodes assembled by transfer printing

Favorable temperature- and size-dependent device characteristics in mechanically flexible, thin (~6.45 μm thick), microscale inorganic InGaN/GaN-based light-emitting diodes enable their use as highly efficient, robust devices that are capable of integration on diverse classes of unconventional substrates, including sheets of plastic. Here, finite element analysis and systematic studies of the operational properties establish important thermal, electrical, and optical considerations for this type of device.

42 ENGINEERING↗

DOE OSTI2023

Development of a colinear Second-Harmonic Orthogonal Polarization (SHOP) interferometer for electron areal density measurements in Magnetically Insulated Transmission Lines (MITLs)

Experimental measurements of low density plasmas forming in Magnetically Insulated Transmission Line (MITL) regions are desired to improve our understanding of current loss and power flow. Therefore, a new optical interferometer diagnostic was commissioned via this LDRD project. To measure the expected 10 13 - 10 17 cm -3 electron densities inside the 0.5 - 6 mm Anode-Cathode (A-K) gaps, a colinear SHOP interferometer diagnostic was constructed. The diagnostic was initially fielded on the University of New Mexico (UNM) Helicon-Cathode (HelCat) plasma device which provided a highly repeatable and well understood plasma source for which the colinear SHOP interferometer’s functionality could be verified and measured. Utilizing the highly repeatable plasma source and shot averaging, the interferometer was able to achieve an areal density sensitivity of 1×10 14 cm -2 . This work at UNM lead to a Review of Scientific Instruments (RSI) publication [20], DOI:10.1063/5.0101687. After the diagnostic’s capability was proven at UNM, the colinear SHOP interferometer was commissioned for use on the Sandia National Laboratories (SNL) Mykonos accelerator. Here, it provided the first temporal areal density measurements of plasma formation in a parallel plate MITL. The diagnostic was able to achieve a single shot (no multi-shot averaging like at UNM) areal density sensitivity of 1×10 15 cm -2 along a ~ 2mm probing path length, which provided adequate capability to conduct fundamental physics research of MITL plasma formation. CHICAGO and ALEGRA simulations support the diagnostics experimental findings. More experimental and computational work will continue, likely leading to another publication(s). The smaller scale Mykonos accelerator work has also provided justification that the colinear SHOP interferometer is a capable diagnostic for measuring plasma areal densities in the inner MITL and convolute regions of larger TW-class accelerators like SNL’s Z machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Systems-To-Atoms (S2A): enabling hydrogen for climate security

The project addresses a critical gap in hydrogen infrastructure by integrating system-level energy models with atomic-scale material simulations in a unified Systems-to-Atoms (S2A) framework. The motivation stems from the need to develop efficient, cost-effective, and durable hydrogen transport and utilization technologies to support decarbonization of hard-to-electrify sectors such as heavy-duty transportation. Current system models lack awareness of material performance mechanisms, while material-scale models do not account for system-level usage and variability. To bridge this divide, the team developed a co-simulation capability linking techno-economic analyses, reactor/process-flow modeling, and molecular-scale catalysis simulations. Applied to hydrogen delivery in California, the framework enabled comparative evaluations of compressed, cryogenic, and liquid organic hydrogen carrier (LOHC) pathways, highlighting how catalyst operation and unit process efficiency influence overall performance. The results demonstrate that no single material or transport mode is universally optimal; instead, heterogeneous solutions tuned to specific operational contexts deliver better performance. The project delivers a new capability for cross-scale material co-design, advancing hydrogen infrastructure readiness and informing DOE and LLNL missions in climate and energy resilience.

organic↗

NASA NTRS2009

The Thermal Electrical Conductivity Probe (TECP) for Phoenix

The Thermal and Electrical Conductivity Probe (TECP) is a component of the Microscopy, Electrochemistry, and Conductivity Analyzer (MECA) payload on the Phoenix Lander. TECP will measure the temperature, thermal conductivity and volumetric heat capacity of the regolith. It will also detect and quantify the population of mobile H2O molecules in the regolith, if any, throughout the polar summer, by measuring the electrical conductivity of the regolith, as well as the dielectric permittivity. In the vapor phase, TECP is capable of measuring the atmospheric H2O vapor abundance, as well as augment the wind velocity measurements from the meteorology instrumentation. TECP is mounted near the end of the 2.3 m Robotic Arm, and can be placed either in the regolith material or held aloft in the atmosphere. This paper describes the development and calibration of the TECP. In addition, substantial characterization of the instrument has been conducted to identify behavioral characteristics that might affect landed surface operations. The greatest potential issue identified in characterization tests is the extraordinary sensitivity of the TECP to placement. Small gaps alter the contact between the TECP and regolith, complicating data interpretation. Testing with the Phoenix Robotic Arm identified mitigation techniques that will be implemented during flight. A flight model of the instrument was also field tested in the Antarctic Dry Valleys during the 2007-2008 International Polar year. 2

Zent, Aaron P.↗

NASA NTRS2018

Accommodations for Secondary Payloads in NASA's Space Launch System

NASA's new heavy-lift launch vehicle, the Space Launch System (SLS), is moving closer to its planned 2019 launch, with the in-space stage and spacecraft adapters complete and all other major elements of the rocket manufactured and currently being outfitted for flight. Exploration Mission-1 (EM-1), the first flight of SLS and the new Orion crew vehicle, will verify and validate new systems and provide an unparalleled opportunity for 13 6U CubeSat-class payloads to be released into deep space. Payloads are being developed by NASA, industry, international and academic partners and were selected for the EM-1 flight to address strategic knowledge gaps in the agency's plans for human deep space exploration. Destinations range from the lunar surface to an asteroid to an orbit around the Earth-moon L2 libration point. Missions include studying the effects of space radiation on a living organism (yeast), landing the smallest lander to date on the moon, and searching for water in permanently shaded lunar craters. Propulsion technology demonstrations include solar sails, use of inert water to carry out lunar gravity assist maneuvers, and use of new "green" chemical propellants. SLS employs an evolutionary design approach, with an initial capability of at least 26 metric tons (t) to trans-lunar injection (TLI). The later Block 1B configuration, which will become the Agency's workhorse launch vehicle into the 2020s, will lift at least 34 t to TLI in its crew configuration and at least 37 t in the cargo configuration. In addition to greater lift capability, Block 1B will also offer larger payload volume than Block 1 for both co-manifested and secondary payloads. In Block 1B, various combinations of 6U, 12U and 27U payloads may be accommodated in the vehicle's stage adapter. Opportunities for deep space research once out of reach for small science payloads will be within reach, opening many possibilities for exciting new technology demonstrations and scientific missions. This paper will provide an overview of the capabilities and the status of the Block 1 vehicle, with particular emphasis on the secondary payload accommodations and the deployment system. Brief descriptions of the 13 6U EM-1 payloads will be included. In addition, a discussion of the payload developers' responsibilities and the Space Launch System Program's roles and responsibilities in accommodating these and future payloads will be included. Finally, the author will look ahead to SLS Block 1B and missions beyond EM-1 and the opportunities for 6U, 12U and 27U CubeSats.

Robinson, Kimberly F.↗

DOE OSTI2016

Assessment of the Analysis Capability for Core-wide PWR Pellet-Clad Interaction (PCI) Screening

The Level 1 Milestone, L1:CASL.P13.03, “Assess the analysis capability for core-wide PWR Pellet-Clad Interaction (PCI) screening and demonstrate detailed 3-D analysis on selected sub-region.”, has been completed by the Fuels, Materials and Chemistry and Physics Integration focus areas of CASL. This report illustrates the application of VERA simulation to PWR core-wide PCI screening, with emphasis on the multi-dimensional analysis capabilities of BISON fuel performance code. The VERA codes utilized in this effort are: the fuel performance code BISON and the VERA-CS sub-element, which combines the neutron transport code MPACT and the thermal-hydraulics code COBRA-TF (CTF). The target reactor for this work is Watts Bar Unit 1, Cycles 6 and 7, selected on the basis that PCI failures had occurred during power start-up in both cycles, despite the moderate power levels, which offered an interesting test of the code’s veracity and a particularly challenging condition for this Milestone’s assessment. The analysis began by performing BISON-IN-VERA, i.e. VERA-CS + BISON, quarter-core depletion calculations, from which limiting assemblies and limiting fuel rods were selected using a four-parameter selection criterion: high power, high temperature, small gap thickness and high cladding hoop stress. The cladding material being Westinghouse Zirlo, the analysis utilized a new material model developed for this cladding by CASL’s FMC team using open literature sources. The VERA-CS + BISON analysis resulted in identifying 51 limiting rods as candidates for more detailed PCI analysis using stand-alone BISON, employing local 2D and 3D geometric models. This local-effects BISON analysis provided detailed PCI failure assessment, considering the impact of power histories on the two potential sources of PCI failure: the classical SCC-PCI and the missing pellet surface geometry MPS-PCI. The 51-rod analyses of Watts Bar Unit 1 cycle 6 and 7 revealed that the classical SCC-PCI stress levels were well below the failure threshold determined in a previous CASL study, which implicated the other mode of failure, namely MPS-PCI. Considering MPS defects to be the root cause for the failure, the local-effects calculations was repeated using MPS defect sizes equal to and larger than Westinghouse quality assurance standards. Initial results of this new analysis showed a significant increase in the cladding stress, indicating that an MPS may have been present in cycle 6 and 7 for the failure to occur. In order to determine the size of MPS needed for cycle 6 and 7 rods to fail, a sensitivity study using 2-D and 3-D models was performed. The results showed cladding hoop stresses, while remaining below the failure level for an MPS of equal size to the acceptance standard, continued to increase as the size of the MPS increased. This report has demonstrated the use of BISON, in consort with VERA’s simulation methodology, for core-wide PCI failure screening capability. Utilizing this demonstration, and emulating the PCI margin analysis methodology developed in the EPRI PCI guidelines, BISON-IN-VERA simulation can be used very effectively to develop core power histories to minimize PCI failure potential.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Learning-based CO 2 concentration prediction: Application to indoor air quality control using demand-controlled ventilation

There have been increasing concerns over the air quality inside buildings as high levels of bio-effluents can cause nausea, dizziness, headaches, and fatigue to the people working in those spaces. First published in 2004 as Standard 62.1, ASHRAE Standard 62.2-2019 requires highly occupied spaces to implement heating, ventilation, and air conditioning (HVAC) that can dilute contaminants produced by occupants. In this regard, occupant-centric ventilation control has been regarded as an effective practice to maintain a satisfactory indoor air quality (IAQ) when dealing with highly variable occupancy environments. However, few established models in current literature and practice consider dynamic occupancy behavior and adaptive IAQ control. To address this gap, a dynamic indoor CO2 model is constructed using machine learning algorithms to forecast CO2concentrations across a range of forecasting horizons. Herein, we tuned and compared six state-of-the-algorithms—including Support Vector Machine, Ada Boost, Random Forest, Gradient Boosting, Logistic Regression, and Multilayer Perceptron. The algorithms’ performances are validated using CO 2 and historical meteorological data collected from a campus classroom with a variable occupancy rate. Simulation results showed that Multilayer Perceptron can strongly predict the volatile CO 2 behavior and also outperforms other algorithms in terms of accuracy. Furthermore, a control strategy capable of modeling and detecting dynamic patterns of CO 2 level is utilized to modulate the ventilation rate in real-time and also reduce the energy consumption. The proposed controller reduced the HVAC fan’s energy consumption by 51.4% and provide ventilation as needed per the ASHRAE standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications

Deterioration of cement/casing adhesion in wellbore scenarios can result in unwanted and potentially harmful leakage with the potential of serious repair costs. In this work, we explore the use of self-healing polymers added to conventional wellbore cements as a way to bring about self-healing and readhering (to steel casing) properties to the composite material. The polymers are pH resistant and seem to improve the cement integrity after exposure to typical chemical and thermal stresses encountered under geothermal wellbore conditions. We find that addition of about 10-15 wt% of polymer to the cement visually increases its resistance to fracturing from exposure to geothermal conditions, while the adhesive strength of cement/stainless steel increases with curing time for a period of about 10 days. Self-healing capability was demonstrated by permeability analysis showing that polymer-cement composites reduce flow by 50-70% at cement bulk and at the cement/steel interface. Use of atomistic simulations imply that these polymers have good wetting properties on the steel surfaces. Analysis of the interactions between steel/polymer and cement/polymer show that they are complementary, resulting in a wider range of bonding patterns. Cracks are likely to expose under-coordinated sites that result in more bonding interactions, which agrees well with the permeability measurements showing high degree of healed cracks and healed (cement-steel) interfacial gaps together with an overall increased in structural integrity of these advanced polymer-cement composite materials.

Rod, Kenton A.↗

DOE OSTI2019

Ab initio investigation of Br-3d core-excited states in HBr and HBr + toward XUV probing of photochemical dynamics

Ultrafast X-ray/XUV transient absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the transient absorption spectra requires knowledge of core-excited potentials, which necessitates assistance from high-level electronic-structure computations. In this study, we investigate Br-3d core-excited electronic structures of hydrogen bromide (HBr) using spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT). Potential energy curves and transition dipole moments are calculated from the Franck-Condon region to the asymptotic limit and used to construct core-to-valence absorption strengths for five electronic states of HBr ( 1 Σ 0 +, 3 Π 1 , 1 Π 1 , 3 Π 0 +, 3 Σ 1 ) and two electronic states of HBr+ ( 2 Π 3/2 , 2 Σ 1/2 ). The results illustrate the capabilities of Br-3d edge probing to capture transitions of the electronic-state symmetry as well as nonadiabatic dissociation processes that evolve across avoided crossings. Furthermore, core-to-valence absorption spectra are simulated from the neutral 1 Σ 0 + state and the ionic 2 Π 1/2,3/2 states by numerically solving the time-dependent Schrödinger equation and exhibit excellent agreement with the experimental spectrum. The comprehensive and quantitative picture of the core-excited states obtained in this work allows for transparent analysis of the core-to-valence absorption signals, filling gaps in the theoretical understanding of the Br-3d transient absorption spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Pulsed Laser-Assisted Helium Ion Nanomachining of Monolayer Graphene—Direct-Write Kirigami Patterns

A helium gas field ion source has been demonstrated to be capable of realizing higher milling resolution relative to liquid gallium ion sources. One drawback, however, is that the helium ion mass is prohibitively low for reasonable sputtering rates of bulk materials, requiring a dosage that may lead to significant subsurface damage. Manipulation of suspended graphene is, therefore, a logical application for He+ milling. We demonstrate that competitive ion beam-induced deposition from residual carbonaceous contamination can be thermally mitigated via a pulsed laser-assisted He+ milling. By optimizing pulsed laser power density, frequency, and pulse width, we reduce the carbonaceous byproducts and mill graphene gaps down to sub 10 nm in highly complex kiragami patterns.

36 MATERIALS SCIENCE↗