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DOE OSTI2024

Phase control of nonlinear Breit-Wheeler pair creation

Electron-positron pair creation occurs throughout the universe in the environments of extreme astrophysical objects, such as pulsar magnetospheres and black hole accretion disks. The difficulty of emulating these environments in the laboratory has motivated the use of ultrahigh-intensity laser pulses for pair creation. Here we show that the phase offset between a laser pulse and its second harmonic can be used to control the relative transverse motion of electrons and positrons created in the nonlinear Breit-Wheeler process. Analytic theory and particle-in-cell simulations of a head-on collision between a two-color laser pulse and electron beam predict that with an appropriate phase offset, the electrons will drift in one direction and the positrons in the other. The resulting current may provide a collective signature of nonlinear Breit-Wheeler, while the spatial separation resulting from the relative motion may facilitate isolation of positrons for subsequent applications or detection. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Unique Role of GeO 2 as a Noninvasive Promoter of Nano‐Sized Zeolite Crystals

Abstract The synthesis of zeolites with nano‐sized dimensions is often limited to a narrow design space that conventionally relies upon the design of organics to direct hierarchical materials. Here, it is demonstrated that the addition of an inorganic modifier, germanium oxide (GeO 2 ), to a zeolite growth mixture directs the formation of crystals with ultrasmall dimensions. This effect is observed for zeolites ZSM‐11 and ZSM‐5 over a range of synthesis conditions wherein the role of GeO 2 in zeolite crystallization deviates from its typical function as a heteroatom. Notably, the final products contain trace amounts of Ge, which indicates the inorganic modifier does not compete for sites in the zeolite framework based on its formation of a discrete phase that enables GeO 2 recovery. Catalytic tests using the methanol‐to‐hydrocarbons reaction reveal significant enhancement in the performance of zeolite catalysts prepared with GeO 2 compared to reported examples of nano‐sized zeolites. These findings highlight a potentially generalizable and commercially viable synthesis method to reduce mass‐transport limitations in zeolites for diverse applications.

Chemistry↗

DOE OSTI2021

A Miniature Multilevel Structures for Lossless Ion Manipulations Ion Mobility Spectrometer with Wide Mobility Range Separation Capabilities

Here, ion mobility spectrometry employing structures for lossless ion manipulations (SLIM-IMS) is an attractive gas-phase separation technique due to its ability to achieve unprecedented effective ion path lengths (>1 km) and IMS resolving powers in a small footprint. The emergence of multilevel SLIM technology, where ions are transferred between vertically stacked SLIM electrode surfaces, has subsequently allowed for ultralong single pass path lengths (>40 m) to be achieved, enabling ultrahigh resolution IMS measurements to be performed over the entire mobility range in a single experiment. The implementation of multiple SLIM levels requires very little additional space for the SLIM system, and we developed a miniature SLIM module (miniSLIM) based on multilevel SLIM technology and report the performance here. The module is 11.1 cm x 6.7 cm x 1.4 cm (L x W x H) and consists of three SLIM levels totaling 1-meter path length. Ion trajectory simulations were used to optimize the SLIM board spacings and SLIM board thicknesses of the miniSLIM IMS system. Methods of efficiently transferring ions between SLIM levels were examined and a new approach using asymmetric traveling waves (TWs) was developed and implemented in the miniSLIM. We experimentally characterized the performance of the --meter multilevel miniSLIM IMS-MS relative to a drift tube IM--MS using an Agilent tuning mixture and tetraalkylammonium cations. The 1-meter miniSLIM achieved a resolving power of up to 131 (CCS/ΔCCS), ~1.5x higher than achievable with a 78 cm path length drift tube IMS, and successfully transmitted the entire ion mobility range in a single separation. We also demonstrated the miniSLIM’s performance as a standalone IMS system (i.e., without MS), showing baseline separation between Agilent tuning mixture cations with the full mobility range observed, and a standard peptide mixture with different charge states readily differentiated. Overall the miniSLIM provides a compact alternative to high performance IMS instruments possessing similar path lengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Interchangeable end effector tools utilized on the PFMA

An instrumented task board, used for measuring forces applied by the Protoflight Manipulator Arm (PFMA) to the task board, was fabricated and delivered to Marshall Space Flight Center. SRS Technologies phased out the existing IBM compatible data acquisition system, used with a instrumented task board, and integrated the force measuring electronic hardware in with the Macintosh II data acquisition system. The purpose of this change was to acquire all data with the same time tag, allowing easier and more accurate data reduction in addition to real-time graphics. A three-dimensional optical position sensing system for determining the location of the PFMA's end effect or in reference to the center of the instrumented task board was also designed and delivered under. An improved task board was fabricated which included an improved instrumented beam design. The modified design of the task board improved the force/torque measurement system by increasing the sensitivity, reliability, load range and ease of maintenance. A calibration panel for the optical position system was also designed and fabricated. The calibration method developed for the position sensors enhanced the performance of the sensors as well as simplified the installation and calibration procedures required. The modifications made under this effort expanded the capabilities of the task board system. The system developed determines the arm's position relative to the task board and measures the signals to the joints resulting from the operator's control signals in addition to the task board forces. The software and hardware required to calculate and record the position of the PFMA during the performance of tasks with the instrumented task board were defined, designed and delivered to MSFC. PFMA joint input signals can be measured from a breakout box to evaluate the sensitivity or response of the arm operation to control commands. The data processing system provides the capability for post processing of time-history graphics and plots of the PFMA positions, the operator's actions, and the PFMA servo reactions in addition to realtime force and position sensor data presentation.

Cody, Joe↗

NASA NTRS2011

Gamma-Ray Pulsars

The Fermi Gamma-Ray Space Telescope has revolutionized the study of pulsar physics with the detection of over 80 gamma-ray pulsars. Several new populations have been discovered, including 24 radio quiet pulsars found through gamma-ray pulsations alone and about 20 millisecond gamma-ray pulsars. The gamma-ray pulsations from millisecond pulsars were discovered by both folding at periods of known radio millisecond pulsars or by detecting them as gamma-ray sources that are followed up by radio pulsar searches. The second method has resulted in a phenomenally successful synergy, with -35 new radio MSPs (to date) having been discovered at Fermi unidentified source locations and the gamma-ray pulsations having then been detected in a number of these using the radio timing solutions. The higher sensitivity and larger energy range of the Fermi Large Area Telescope has produced detailed energy-dependent light curves and phase-resolved spectroscopy on brighter pulsars, that have ruled out polar cap models as the major source of the emission in favor of outer magnetosphere accelerators. The large number of gamma-ray pulsars now allows for the first time meaningful population and sub-population studies that are revealing surprising properties of these fascinating sources.

Harding, Alice K.↗

DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗

DOE OSTI2025

Leveraging intermediate resonances to probe CP violation at colliders

We explore the phenomenological impact of interference in tree-level contributions to three-body final states in $2\rightarrow 3$ scattering processes. This work introduces a novel search strategy leveraging asymmetries to enable sensitivity to CP-violating effects in less well-explored regions of phase space. Analytically, we demonstrate the effectiveness of this observable in probing interference between Standard Model charged-current decays and effective left-handed vector interactions, illustrated in a toy model featuring a scalar leptoquark, $S_1 \sim (3, 1, -\,1/3)$. Numerically, we apply this framework to studying the process $pp\rightarrow b \tau \nu $; unlike traditional high-$p_T$ searches or “bump hunts”, this approach utilizes an intermediate energy regime – where new physics is neither light enough to be produced on shell or heavy enough to justify an effective field theory treatment. A proof-of-principle analysis at parton level demonstrates a percent-level asymmetry, with sensitivity also to BSM weak-CP phase. While the specific phase sensitivity is diminished at particle level due to showering and detector effects, a machine learning classifier can recover sensitively to the presence of SM-BSM interference, significantly outperforming standard analysis methods. Notably discrimination between BSM signal and SM background could be achieved at the 2$\sigma $ level for the current LHC dataset and 8$\sigma $ at the High-Luminosity LHC. Moreover, this asymmetry observable as defined can also be more broadly applied to other searches for CP-violation in $2\rightarrow 3$ processes in present and future collider environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1987

Simultaneous measurements of sunspot umbral oscillations in the photosphere, chromosphere, and transition region

Measurements of umbral oscillations in a sunspot were made simultaneously from space (with the SMM/UVSP instrument) in the C IV transition-region line and from the ground (with the tower telescope at NSO/sunspot) in spectral lines formed in the photosphere and chromosphere. The power spectra of velocity and intensity variations show multiple peaks in the 3 min band (4.5-10 mHz). A strong oscillation at 5.5 mHz is coherent between the chromosphere and transition region. Another strong oscillation mode at 7.5 mHz is coherent between the photosphere and transition region and appears to have a node in the chromosphere. The rms velocity in the 3 min band is a little over 12 km/sec in both the chromosphere and transition region, but the kinetic energy density is lower in the transition region (by a factor of 10 or more) due to the lower mass density there. These measurements of amplitude and phase of the waves at different heights provided a new, independent method of testing or fitting models of the vertical temperature distribution in the umbral chromosphere and transition regions.

Thomas, John H.↗

NASA NTRS1989

A statistical study of radio-source structure effects on astrometric very long baseline interferometry observations

Errors from a number of sources in astrometric very long baseline interferometry (VLBI) have been reduced in recent years through a variety of methods of calibration and modeling. Such reductions have led to a situation in which the extended structure of the natural radio sources used in VLBI is a significant error source in the effort to improve the accuracy of the radio reference frame. In the past, work has been done on individual radio sources to establish the magnitude of the errors caused by their particular structures. The results of calculations on 26 radio sources are reported in which an effort is made to determine the typical delay and delay-rate errors for a number of sources having different types of structure. It is found that for single observations of the types of radio sources present in astrometric catalogs, group-delay and phase-delay scatter in the 50 to 100 psec range due to source structure can be expected at 8.4 GHz on the intercontinental baselines available in the Deep Space Network (DSN). Delay-rate scatter of approx. 5 x 10(exp -15) sec sec(exp -1) (or approx. 0.002 mm sec (exp -1) is also expected. If such errors mapped directly into source position errors, they would correspond to position uncertainties of approx. 2 to 5 nrad, similar to the best position determinations in the current JPL VLBI catalog. With the advent of wider bandwidth VLBI systems on the large DSN antennas, the system noise will be low enough so that the structure-induced errors will be a significant part of the error budget. Several possibilities for reducing the structure errors are discussed briefly, although it is likely that considerable effort will have to be devoted to the structure problem in order to reduce the typical error by a factor of two or more.

Ulvestad, J. S.↗

NASA NTRS2001

NASA Alternate Access to Station Service Concept

The evolving nature of the NASA space enterprise compels the agency to develop new and innovative space systems concepts. NASA, working with increasingly strained budgets and a declining manpower base, is attempting to transform from operational activities to procurement of commercial services. NASA's current generation reusable launch vehicle, the Shuttle, is in transition from a government owned and operated entity to a commercial venture to reduce the civil servant necessities for that program. NASA foresees its second generation launch vehicles being designed and operated by industry for commercial and government services. The "service" concept is a pioneering effort by NASA. The purpose the "service" is not only to reduce the civil servant overhead but will free up government resources for further research - and enable industry to develop a space business case so that industry can sustain itself beyond government programs. In addition, NASA desires a decreased responsibility thereby decreasing liability. The Second Generation Reusable Launch Vehicle (RLV) program is implementing NASA's Space Launch Initiative (SLI) to enable industry to develop the launch vehicles of the future. The Alternate Access to Station (AAS) project office within this program is chartered with enabling industry to demonstrate an alternate access capability for the International Space Station (ISS). The project will not accomplish this by traditional government procurement methods, not by integrating the space system within the project office, or by providing the only source of business for the new capability. The project funds will ultimately be used to purchase a service to take re-supply cargo to the ISS, much the same as any business might purchase a service from FedEx to deliver a package to its customer. In the near term, the project will fund risk mitigation efforts for enabling technologies. AAS is in some ways a precursor to the 2nd Generation RLV. By accomplishing ISS resupply with existing technologies, not only will a new category of autonomous vehicles deliver cargo, but a commercial business base will be incubated that will improve the likelihood of commercial convergence with the next generation of RLVs. Traditional paradigms in government management and acquisition philosophy are being challenged in order to bring about the objective of the AAS project. The phased procurement approach is proving to be the most questionable aspect to date. This work addresses the fresh approach AAS is adopting in management and procurement through a study of the AAS history, current solutions, key technologies, procurement complications, and an incremental forward plan leading to the purchase of a service to deliver goods to ISS. Included in this work is a discussion of the Commercial Space Act of 1998 and how it affects government purchase of space launch and space vehicle services. Industry should find these topics pertinent to their current state of business.

Bailey, Michelle D.↗

NASA NTRS2011

Macro vs. Micro: Relating the Spectral Properties of Vesta and the HED Meteorite

We present the main results obtained comparing the visible-near infrared (VIS-NIR) spectra Vesta s surface with howardites, eucrites, diogenites (HED). HEDs are commonly associated with Vesta s composition based on spectral similarities. Because of such association, much effort is being made to merge the information from HEDs as well as Vestoids - with that from Vesta to characterize the lithologic diversity of the surface of this asteroid and to infer clues regarding its thermal history. However, while the HEDs are a class of meteorites well studied in the laboratory, the only spectral data available for Vesta until now were telescopic observations which are limited in terms of observation conditions, spatial resolution and Signal to Noise Ratio. The Dawn spacecraft, orbiting around Vesta since July 2011, is performing detailed observations of this body and thus improving our knowledge of its properties. Dawn s scientific payload includes an imaging spectrometer, VIR-MS, sensitive to the VIS-NIR spectral range. VIR-MS began acquiring spectra during the approach phase started in May 2011 and will continue its observations through July 2012 when the spacecraft will depart Vesta to travel to Ceres. The VIR-MS spatial resolution depends upon the mission phase (approach, survey, high altitude, low altitude). However, spectra acquired by VIR-MS have already exceeded the spatial resolution of ground-based telescopic observations, with resolution in the approach phase ranging from 2.5 up to 0.8 km/pixel. Moreover, the observations are uniformly distributed in latitude and longitude allowing us to have a global view of Vesta s crust spectral properties. Using the information provided by VIR spectra, we studied the distribution of the spectral heterogeneities on the surface and we used our findings to perform a comparison with HEDs spectra in the VIS-NIR spectral range searching for analogies and/or incompatibilities. In our analysis, we focused on a method to compare the results obtained at microscopic scale on HEDs samples and the one obtained at macroscopic scale on the surface of Vesta. Finally, we discuss our results in the context of vestan thermal history. The intent of this study is to improve our understanding of the connection between Vesta and the HED samples, which is one of the primary Dawn scientific objectives. This work is supported by an Italian Space Agency (ASI) grant and by NASA through the Dawn project and a Dawn at Vesta Participating Scientist grant.

Ammannito, E.↗

DOE OSTI2024

NORTH DAKOTA CARBONSAFE PHASE III: SITE CHARACTERIZATION AND PERMITTING OF GEOLOGIC STORAGE OF CARBON DIOXIDE

The Energy & Environmental Research Center (EERC), in partnership with Minnkota Power Cooperative Inc. (Minnkota), SLB, and Computer Modelling Group Ltd. (CMG), supported wide-scale deployment of carbon capture and storage (CCS) as part of the U.S. Department of Energy (DOE) National Energy Technology Laboratory Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative Phase III. This phase included the acquisition, analysis, and development of information to fully characterize two storage complexes to demonstrate viable storage resources for commercial volumes of CO2 (defined by DOE as a minimum of 50 million tonnes [MMt] of CO2 within a 30-year period) (National Energy Technology Laboratory, 2024). Phase III also involved the preparation, submission, and approval of North Dakota underground injection control (UIC) Class VI storage facility permits (SFPs)—required precursors to applications for Class VI injection well permits. The presumed viability of commercial-scale CCS, situated adjacent to Minnkota’s Milton R. Young Station (MRYS), is validated by Minnkota’s continued pursuit of Project Tundra—an initiative to build the world’s largest lignite-based CCS project in central North Dakota (www.projecttundrand.com). Project Tundra comprises two scopes of work, Tundra Capture (installation of postcombustion CO2 capture at MRYS) and Tundra SGS (secure geologic storage). The efforts of North Dakota CarbonSAFE Phase III, Site Characterization and Permitting, supported Tundra SGS. Extensive site-specific characterization activities included a successful multimeasurement geophysical approach and drilling a stratigraphic test well (J-ROC 1, subsequently renamed Liberty-1) adjacent to MRYS. Core collection and analyses, downhole testing and fluid sampling, and geophysical logging were performed on J-ROC 1 and on a nearby stratigraphic test well (known as J-LOC 1), which was drilled, cored, and tested under a complementary project funded by the North Dakota Lignite Research Program. The injection tests performed on J-LOC 1 positively impacted the CarbonSAFE project, resulting in fewer proposed injection wells and significant construction, operations, and monitoring cost savings. The characterization data collected and analyses performed were integrated into geologic models, and successive numerical simulations were run to determine CO2 plume extent and subsurface pressure buildup associated with the planned CO2 injection rate of nearly 4 MMt per year. The latter doubles the CarbonSAFE Initiative goal with an estimated 100 MMt of CO2 stored in 20 years. Application of the U.S. Environmental Protection Agency’s (EPA’s) method for estimating the Class VI Rule area of review (AOR) to the overpressurized Broom Creek Formation inspired an alternative method of calculation, called risk-based AOR delineation. This peer-reviewed method was applied for the first time during the storage facility-permitting process. The two SFP applications submitted in 2021 successfully resulted in North Dakota Industrial Commission (NDIC) orders in 2022 authorizing the creation of the storage facility areas and amalgamation of pore space as well as establishing financial responsibility requirements. After approval of the SFPs, Minnkota filed in 2022 applications for permits to reenter the J-ROC 1 well and to drill two new wells—all with the intended purpose to become Class VI injection wells. To establish eligibility under the Internal Revenue Code for Section 45Q tax incentives, a monitoring, reporting, and verification (MRV) plan was prepared and submitted by Minnkota to EPA in 2022, resulting in the first such plan approved in North Dakota. Also in 2022, under the National Environmental Policy Act (NEPA), Minnkota prepared and submitted an environmental information volume (EIV) describing the proposed CCS project and associated potential environmental impacts. Based on the EIV, DOE determined that the proposed construction project required an environmental assessment, and Minnkota submitted the first draft in 2023 and a revised draft in 2024. Both submissions were followed by a public comment period. Subsequently, DOE issued a finding of no significant impact (FONSI) on September 13, 2024. A successful outreach program, strongly based in the production, presentation, and dissemination of informational material, fostered an environment to aid stakeholders in making informed decisions regarding the planned project. Opportunities for public input were provided at various steps along the way, including at county planning and zoning meetings, before and during the SFP administrative hearing, and during environmental assessment public comment periods. In addition, land/pore space owners and mineral owners had various points of contact, including granting access rights, securing pore space leasing, and mineral owner notifications. Based upon the successful storage facility permitting issued by NDIC, approval of the MRV plan by EPA, and receipt of a FONSI under the NEPA, Minnkota is continuing its pursuit of Project Tundra. In December 2023, the Office of Clean Energy Demonstrations under its Carbon Capture Demonstrations Projects Program announced funding for the capture system (Office of Clean Energy Demonstrations, 2023) and a proposal for CarbonSAFE Phase IV: Construction funding was submitted in March 2024 for the storage project. A go/no-go decision to proceed with construction and operations in the Broom Creek Formation is anticipated in 2024. References National Energy Technology Laboratory, CarbonSafe Initiative, https://netl.doe.gov/carbon-management/carbon-storage/carbonsafe (accessed August 2024). Office of Clean Energy Demonstrations, 2023, OCED selects three projects in CA, ND, and TX to reduce harmful carbon pollution, create new economic opportunities, and advance carbon reducing technologies, December, www.energy.gov/oced/articles/oced-selects-three-projects-ca-nd-and-tx-reduce-harmful-carbon-pollution-create-new (accessed August 2024).

Peck, Wesley↗

NASA NTRS1991

Assessment of the NASA code FDNS2D for computation of film cooling effectiveness

The role of computational fluid dynamics (CFD) programs is usually one of analysis. Generally they are not used in the design phase of a project. There was an effort to integrate CFD codes into the design phase of combustion devices, specifically, in the design of the Space Transportation Main Engine (STME) nozzle. Before the results of such analyses can be accepted, the credibility of the CFD codes upon which they are based must be established. The effort to assess the capability of the NASA code FDNS2D to compute the heat transfer to a solid bounding surface is detailed. Specifically, high speed flow over a flat plate is considered, and the resulting wall shear stress, and heat transfer are computed. These values are compared against analytical results (for wall shear stress) and experimental data (for heat transfer). A brief description is given of the FDNS2D code, with special emphasis on how it handles solid wall boundary conditions. The flow conditions and the FDNS solution are presented, along with comparison to analytical and experimental data. Some intermediate observations are then made, followed by a recommendation for adoption of an alternate method for computing the wall heat flux.

Woodbury, Keith A.↗

NASA NTRS2011

Experimental Investigation of Ice Phase Change Material Heat Exchangers

Phase change materials (PCM) may be useful for spacecraft thermal control systems that involve cyclical heat loads or cyclical thermal environments. Thermal energy can be stored in the PCM during peak heat loads or in adverse thermal environments. The stored thermal energy can then be released later during minimum heat loads or in more favorable thermal environments. This can result in a decreased turndown ratio for the radiator and a reduced system mass. The use of water as a PCM rather than the more traditional paraffin wax has the potential for significant mass reduction since the latent heat of formation of water is approximately 70% greater than that of wax. One of the potential drawbacks of using ice as a PCM is its potential to rupture its container as water expands upon freezing. In order to develop a space qualified ice PCM heat exchanger, failure mechanisms must first be understood. Therefore, a methodical experimental investigation has been undertaken to demonstrate and document specific failure mechanisms due to ice expansion in the PCM. A number of ice PCM heat exchangers were fabricated and tested. Additionally, methods for controlling void location in order to reduce the risk of damage due to ice expansion were investigated. This paper presents an overview of the results of this investigation from the past three years.

Leimkuehler, Thomas O.↗

NASA NTRS2012

Experimental Investigation of Ice Phase Change Material Heat Exchangers

Leimkuehler, Thomas O.↗

NASA NTRSDate not supplied

Intracranial Effects of Artificial Gravity: A 3T MRI Study

INTRODUCTION Spaceflight associated neuro-ocular syndrome (SANS) is characterized by the development of optic disc edema, posterior globe flattening, choroidal/retinal folds and hyperopic refractive errors1. SANS is hypothesized to be a result of headward fluid shifts that invariably occurs in the microgravity environment. As a countermeasure, artificial gravity (AG) through centrifugation has been proposed to reduce this headward fluid shift, however there is no current proof of benefit. The goal of this study was to determine if the application of AG can prevent or reduce known changes in brain volumetry, internal carotid artery (ICA) stroke volume and cerebral spinal fluid (CSF) flow velocity that occurs during simulated chronic headward fluid shift using head down tilt bed rest (HDTBR) methodology2 as an indicator of countermeasure efficacy. METHODS Healthy volunteers were recruited for an IRB approved HDTBR study performed at the German Aerospace Center in Cologne, Germany. Strict six-degree HDTBR was used as a spaceflight analog to induce a continuous headward fluid shift. HDTBR was carried out for 60 days for all subjects. Short-arm centrifugation was utilized to generate AG equating to ~0.3g of acceleration at the level of the eye. The subjects were divided equally into three groups: NoAG (control; n=8), daily intermittent AG (6 x 5 min iAG; n=8), and daily continuous 30 min (cAG; n=8). All studies were performed on a single dedicated 3T MRI Scanner. Pulse-gated MRI phase-contrast flow imaging was used to quantify ICA stroke volume and peak-to-peak CSF flow velocity in the mid cerebral aqueduct. 3D-SPGR was acquired for volumetric segmentation of the brain and CSF spaces. MRI acquisitions were obtained at baseline (BDC), 14 days into HDTBR (HDTBR14), 52 days into HDTBR (HDTBR52) and 3-5 days after HDTBR (recovery, R+3/5).The data were analyzed by the mixed model, which included intervention and time (BDC, HDTBR 14, HDTBR 52, R+3/5) as the fixed effects and included subject as the random effect.RESULTS24 healthy subject volunteers (16 men, 8 women, mean age = 33 years ± 9 [standard deviation] and mean BMI = 24.3 kg/m2 ± 2.0) successfully completed all phases of the study. Strict six-degree HDTBR was characterized by progressive and statistically significant (p<.01) increases in mean combined brain and CSF volumes and mean aqueductal CSF peak-to-peak flow velocity, as well as statistically significant (p<.01) progressive decrease in mean ICA stroke volume from baseline to 52 days post intervention (Figs. 1-3). Compared to baseline, only combined brain and CSF volumes did not return to baseline values in the recovery period (p=NS). Neither iAG nor cAG exerted any significant effects on the measured MRI brain parameters as compared to HDTBR alone (p=NS). CONCLUSION Our results indicate that HDTBR at 6-degrees was effective in producing alterations in ICA stroke volume, aqueductal CSF flow velocity, and combined brain and CSF volumetric change that is associated with chronic headward fluid shift. Short duration, 30-min daily exposure to either iAG or cAG appears to be insufficient in preventing or reducing the effects of chronic HDTBR and thus may not be a suitable countermeasure as currently deployed. AG protocol modifications, including increased duration and magnitude of exposure, should be considered for future research.

L A Kramer↗

DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Decoding Zeolite Crystallization and Stage III in Nuclear Waste Glasses by Coupled Modeling and Experiments

Under specific conditions of pH and temperature, nuclear waste immobilization borosilicate glasses may exhibit a sudden acceleration in their corrosion kinetics (stage III)—a behavior that has been associated with the formation of zeolite crystals. Such accelerated dissolution may compromise the integrity of nuclear wasteforms placed in geological depositories. However, thus far, none of the available models is able to predict the thermodynamic propensity and kinetics of zeolite precipitation as a function of the solution conditions due to (i) a lack of fundamental knowledge regarding the nucleation & growth mechanisms of zeolitic phases, (ii) uncertainty regarding the compositions (types) of zeolites that may form and the rate-limiting step in their precipitation as a function of the solution conditions, and (iii) the complexities that arise due to the vast parametric space (i.e., solution chemistry, temperature, number of secondary phases, etc.) that encompass these systems under conditions of environmental exposure. To resolve these challenges, this project aimed to unambiguously identify the thermodynamic propensity for zeolite precipitation and the kinetics thereof as a function of the solution conditions (composition, pH, and temperature). To achieve this goal: 1) We identified the solution conditions and zeolite phases relevant to nuclear glass dissolution. 2) We performed a series of ab initio molecular dynamics (AIMD) simulations to compute the thermodynamic properties of a group of characteristic zeolites that features a large range of compositions, various hydration levels, a wide range of framework structures, and partial atomic site occupancies. 3) We released a first-of-a-kind self-consistent thermodynamic database that can be used to assess the kinetics and the stability fields of zeolitic phases within a Gibbs energy minimization (GEM) framework. 4) We developed a robust geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. 5) We introduced a model that predicts the dissolution kinetics of a series of borosilicate nuclear waste immobilization glasses in terms of the topology of their atomic network. 6) We investigated the roles of the solution composition on the crystallization kinetics of phillipsite zeolites and tobermorite silicate hydrates. Via PNNL’s collaboration and engagement, this project directly supports DOE’s nuclear waste immobilization activities by offering a technical, science-based foundation that will (i) facilitate predictions of the long-term corrosion rates and extents of existing nuclear waste immobilization glasses to help ensure safe and successful vitrification operations, (ii) inform the development of advanced glass formulations with enhanced durability, and, (iii) enable cost-savings that result from making more decisive and hence less conservative predictions while offering higher levels of nuclear waste embedment in smaller, more compact glass volumes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗