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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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NASA NTRS1981

Fully implicit shock tracking

A tracking method for solving hyperbolic free boundary problems arising in fluid dynamics is presented. The principal feature of the new approach is that the implicit form is used to simultaneously treat both interior points and boundary conditions. In particular, the location of the free boundary (shock) surface is treated implicitly and coupled with all other unknowns. The method is presented in the context of unsteady one-dimensional flow in a variable area duct with an internal shock wave. The fully implicit method and other strategies for advancing the shock are compared for computing a steady solution via a time asymptotic approach. Issues regarding extension of the method to multiple dimensions are also discussed.

Bell, J. B.↗
NASA NTRS2019

Nasa GeneLab Computomics Reveal Horizontal Gene Transfer on International Space Station Environmental Metagenomes

Prokaryotic lifeforms can be observed to demonstrate many keen adaptive advantages, perhaps facilitated by a nature simplistic relative to divergent domains of life. In particular, decompartmentalized gene expression facilitates adaptation by allowing free exchange of genetic material, albeit at the cost of increased susceptibility to genetic damage. Thus, these lifeforms must compensate by embracing diverse investment strategies in an attempt to “brute force” the evolvability equation through precipitous genesis, lean metabolic efficiency, and sheer population. This prokaryotic archetype also enables symbiotic relationships with secondary mobile genetic elements known as plasmids, which have been shown to drive evolution on rapid temporal scales through processes such as conjugation and transformation. This study attempts to decipher whether these mechanisms of horizontal gene transfer (HGT) are major factors in determining prokaryote fitness within a unique isolated environment, the International Space Station (ISS). The ISS Microbial Tracking (MT) project has generated a wealth of data concerning the successive reigns of microbial genera that appear to thrive amidst harsh conditions for life. Despite relatively higher doses of ionizing radiation as compared to Earth, complications associated with microgravity, and the anti-microbial mélange deployed, microbial life still persists in this environment. The NASA GeneLab serves as a data repository and analysis platform to enable researchers to access space flight factor related data. With the use of GeneLab’s modern computational suites (computomics), phylogenetic and functional genomic investigations of HGT events were conducted on the data generated from the MT-1 project. The putative data concerning the plasmid population (plasmidome) of the ISS was algorithmically derived and compared to those of habitats with similar environmental dynamics- such as living quarters and hospitals- to investigate whether these HGT elements may play crucial role(s) in shaping the microbiome of this closed habitat that serves as the only inhabited structure in space.

Bense, Nicholas↗
DOE OSTI2021

Search for the rare decay of the W boson into a pion and a photon in proton-proton collisions at $ \sqrt{s}$=13TeV

A search is performed for the rare decay W ± → π ± γ in proton-proton collisions at s = 13 TeV . Data corresponding to an integrated luminosity of 137 fb - 1 were collected during 2016 to 2018 with the CMS detector. This analysis exploits a novel search strategy based on W boson production in top quark pair events. An inclusive search for the W ± → π ± γ decay is not optimal at the LHC because of the high trigger thresholds. Instead, a trigger selection is exploited in which the W boson originating from one of the top quarks is used to tag the event in a leptonic decay. The W boson emerging from the other top quark is used to search for the W ± → π ± γ signature. Such decays are characterized by an isolated track pointing to a large energy deposit, and by an isolated photon of large transverse momentum. The presence of b quark jets reduces the background from the hadronization of light-flavor quarks and gluons. The W ± → π ± γ decay is not observed. An upper exclusion limit is set to this branching fraction, corresponding to 1.50 × 10 - 5 at 95% confidence level, whereas the expected upper exclusion limit is 0.85 - 0.29 + 0.52 × 10 - 5 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments

Uranyl peroxide capsules are a fascinating class of polyoxometalates (POMs), discovered only in the 21st century. Understanding the reactivity between peroxide, alkali cations, and uranyl in alkaline solutions is important in nuclear science disciplines including mineralogy, nuclear energy, and legacy nuclear wastes. In this work, we have developed a general procedure to isolate different fragments of the uranyl-peroxide POM capsules, using organic solvents to partially remove K + salts from crude solids of the monomer building block UO 2 (O 2 ) 3 4– (K–U 1 ), leading to stabilization of these reactive fragments. Higher polarity organic solvents remove more K + salts from the crude solid, owed to higher solubility, resulting in more extensive linking of uranyl peroxide building units. By this strategy we have isolated and structurally characterized a dimer K 6 [(UO 2 ) 2 (O 2 ) 4 (OH) 2 ]·7H 2 O (K–U 2 ) and a hexamer face frequently observed in the capsules, K 12 [(UO 2 ) 6 (O 2 ) 9 (OH) 6 ]$·x$H 2 O(K–U 6 ). Comparing experimental and computed Raman spectra shows that these intermediates crystallize by a solid-to-solid transformation, via polymerization of the monomer building block. By small-angle X-ray scattering (SAXS), we track the conversion of the fragments to POM capsules; the reaction rate increases from K–U 1 (days) < K–U 2 (hours) < K–U 6 (instantaneous). This study provides a general synthetic procedure to isolate metastable uranyl peroxide oligomers and control the oligomerization, which will be later applied to systems with the heavier alkalis that are even less stable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Exploring single-cell biosynthetic noise and dynamics for enhanced betaxanthin production in Escherichia coli

Cell-to-cell variability often limits the efficiency of microbial bioproduction, yet how individual cells fluctuate over time and how these fluctuations shape population-level output remain unclear. To address this issue, we tracked a heterologous betaxanthin pathway in Escherichia coli using microfluidics-assisted time-lapse microscopy, allowing simultaneous measurement of fluctuations in betaxanthin, its biosynthetic enzyme DOD and growth across generations. Here we show that over 50% of high betaxanthin producers become medium or low producers after two divisions. Betaxanthin variation primarily originates from DOD noise, with a smaller contribution from growth rate fluctuations. We further develop a stochastic model to explore various control circuits and find that pathway enzyme or metabolite-based growth selection strategies are most effective in enhancing production. We experimentally validate the model by coupling enzyme expression to nutrient availability, which enriches high producers and boosts titer by 4.4-fold. Our results highlight key sources of metabolic heterogeneity and provide a framework for designing robust microbial processes.

Bacterial systems biology↗
DOE OSTI2023

Topological structure of complex predictions

Abstract Current complex prediction models are the result of fitting deep neural networks, graph convolutional networks or transducers to a set of training data. A key challenge with these models is that they are highly parameterized, which makes describing and interpreting the prediction strategies difficult. We use topological data analysis to transform these complex prediction models into a simplified topological view of the prediction landscape. The result is a map of the predictions that enables inspection of the model results with more specificity than dimensionality-reduction methods such as tSNE and UMAP. The methods scale up to large datasets across different domains. We present a case study of a transformer-based model previously designed to predict expression levels of a piece of DNA in thousands of genomic tracks. When the model is used to study mutations in the BRCA1 gene, our topological analysis shows that it is sensitive to the location of a mutation and the exon structure of BRCA1 in ways that cannot be found with tools based on dimensionality reduction. Moreover, the topological framework offers multiple ways to inspect results, including an error estimate that is more accurate than model uncertainty. Further studies show how these ideas produce useful results in graph-based learning and image classification.

Computer Science↗
DOE OSTI2019

Design and Analysis of a Wake Steering Controller with Wind Direction Variability

Wind farm control strategies are being developed to mitigate wake losses in wind farms, increasing energy production. Wake steering is a type of wind farm control in which a wind turbine's yaw position is misaligned from the wind direction, causing its wake to deflect away from downstream turbines. Current modeling tools used to optimize and estimate energy gains from wake steering are designed to represent wakes for fixed wind directions. However, wake steering controllers must operate in dynamic wind conditions and a turbine's yaw position cannot perfectly track changing wind directions. Research has been conducted on robust wake steering control optimized for variable wind directions. In this paper, the design and analysis of a wake steering controller with wind direction variability is presented for a two-turbine array using the FLOw Redirection and Induction in Steady State (FLORIS) control-oriented wake model. First, the authors propose a method for modeling the turbulent and low-frequency components of the wind direction, where the slowly varying wind direction serves as the relevant input to the wake model. Next, we explain a procedure for finding optimal yaw offsets for dynamic wind conditions considering both wind direction and yaw position uncertainty. We then performed simulations with the optimal yaw offsets applied using a realistic yaw offset controller in conjunction with a baseline yaw controller, showing good agreement with the predicted energy gain using the probabilistic model. Using the Gaussian wake model in FLORIS as an example, we compared the performance of yaw offset controllers optimized for static and dynamic wind conditions for different turbine spacings and turbulence intensity values. For a spacing of 5 rotor diameters and a turbulence intensity of 10%, robust yaw offsets optimized for variable wind directions yielded an energy gain improvement of 128%. In general, accounting for wind direction variability in the yaw offset optimization process was found to improve energy production more as the separation distance increased, whereas the relative improvement remained roughly the same for the range of turbulence intensity values considered.

17 WIND ENERGY↗
DOE OSTI2020

Design and analysis of a wake steering controller with wind direction variability

Wind farm control strategies are being developed to mitigate wake losses in wind farms, increasing energy production. Wake steering is a type of wind farm control in which a wind turbine's yaw position is misaligned from the wind direction, causing its wake to deflect away from downstream turbines. Current modeling tools used to optimize and estimate energy gains from wake steering are designed to represent wakes for fixed wind directions. However, wake steering controllers must operate in dynamic wind conditions and a turbine's yaw position cannot perfectly track changing wind directions. Research has been conducted on robust wake steering control optimized for variable wind directions. In this paper, the design and analysis of a wake steering controller with wind direction variability is presented for a two-turbine array using the FLOw Redirection and Induction in Steady State (FLORIS) control-oriented wake model. First, the authors propose a method for modeling the turbulent and low-frequency components of the wind direction, where the slowly varying wind direction serves as the relevant input to the wake model. Next, we explain a procedure for finding optimal yaw offsets for dynamic wind conditions considering both wind direction and yaw position uncertainty. We then performed simulations with the optimal yaw offsets applied using a realistic yaw offset controller in conjunction with a baseline yaw controller, showing good agreement with the predicted energy gain using the probabilistic model. Using the Gaussian wake model in FLORIS as an example, we compared the performance of yaw offset controllers optimized for static and dynamic wind conditions for different turbine spacings and turbulence intensity values, assuming uniformly distributed wind directions. For a spacing of five rotor diameters and a turbulence intensity of 10 %, robust yaw offsets optimized for variable wind directions yielded an energy gain equivalent to 3.24 % of wake losses recovered, compared to 1.42 % of wake losses recovered with yaw offsets optimized for static wind directions. In general, accounting for wind direction variability in the yaw offset optimization process was found to improve energy production more as the separation distance increased, whereas the relative improvement remained roughly the same for the range of turbulence intensity values considered.

17 WIND ENERGY↗
DOE OSTI2023

The ARENA Test Bed – A Versatile Resource for I&C Development and Validation

The Accelerated and Real-time Experimental Nodal Assessment (ARENA) Test Bed at the Pacific Northwest National Laboratory (PNNL) is a versatile resource for development and validation of instrumentation and control (I&C) technologies. This capability was created to facilitate in-situ testing of nuclear electrical cables in various simulated operational environments. Using cable trays, a control box, and selected test components, low voltage cables can be staged to experience local adverse environments such as elevated temperature and water immersion. Cable condition can be continuously monitored over time to track the effect of local stresses using nondestructive assessment tools. A heads-up display (ARENA TV) plots key data in real-time for users. The ARENA Test Bed has recently been used to evaluate the potential for spread spectrum time domain reflectometry (SSTDR) to monitor thermal aging of a portion of live cable powering a three-phase motor. The arrangement provided the opportunity to directly compare the performance of the novel online SSTDR method with offline results from the more standard frequency domain reflectometry (FDR) method. The ability of SSTDR and FDR to identify the presence of water in immersed shielded and unshielded cables and to detect ground faults was also assessed. A digital twin is being developed to track and predict FDR signals from a thermally aging conceptual cable region to compare with measured signals from the ARENA physical counterpart. The test bed concept addresses an important need in nuclear I&C monitoring tool development. New tools and techniques can be developed in the test bed and validated versus known methods and physical measurements. Digital twins and machine learning engines can be populated with measured data in a controlled environment that would not be readily available in the actual nuclear power plant. Proposed monitoring strategies can be confirmed for effectiveness through objective evaluation. It is anticipated that the PNNL ARENA Test Bed will be a valuable resource in advancing nuclear plant instrumentation.

nuclear electrical cables, ARENA Test Bed, conditi↗
NASA NTRS1993

Adaptive control strategies for flexible robotic arm

The motivation of this research came about when a neural network direct adaptive control scheme was applied to control the tip position of a flexible robotic arm. Satisfactory control performance was not attainable due to the inherent non-minimum phase characteristics of the flexible robotic arm tip. Most of the existing neural network control algorithms are based on the direct method and exhibit very high sensitivity if not unstable closed-loop behavior. Therefore a neural self-tuning control (NSTC) algorithm is developed and applied to this problem and showed promising results. Simulation results of the NSTC scheme and the conventional self-tuning (STR) control scheme are used to examine performance factors such as control tracking mean square error, estimation mean square error, transient response, and steady state response.

Bialasiewicz, Jan T.↗
DOE OSTI2022

Quantitative spatiotemporal mapping of thermal runaway propagation rates in lithium-ion cells using cross-correlated Gabor filtering

Abuse testing of lithium-ion batteries is widely performed in order to develop new safety standards and strategies. However, testing methodologies are not standardised across the research community, especially with failure mechanisms being inherently difficult to reproduce. High-speed X-ray radiography is proven to be a valuable tool to capture events occurring during cell failure, but the observations made remain largely qualitative. We have therefore developed a robust image processing toolbox that can quantify, for the first time, the rate of propagation of battery failure mechanisms revealed by high-speed X-ray radiography. Using Gabor filter, the toolbox selectively tracks the electrode structure at the onset of failure. This facilitated the estimation of the displacement of electrodes undergoing abuse via nail penetration, and also the tracking of objects, such as the nail, as it propagates through a cell. Further, by cross-correlating the Gabor signals, we have produced practical, illustrative spatiotemporal maps of the failure events. From these, we can quantify the propagation rates of electrode displacement prior to the onset of thermal runaway. The highest recorded acceleration (≈514 mm s -2 ) was when a nail penetrated a cell radially (perpendicular to the electrodes) as opposed to axially (parallel to the electrodes). The initiation of thermal runaway was also resolved in combination with electrode displacement, which occurred at a lower acceleration (≈108 mm s -2 ). Our assistive toolbox can also be used to study other types of failure mechanisms, extracting otherwise unattainable kinetic data. Ultimately, this tool can be used to not only validate existing theoretical mechanical models, but also standardise battery failure testing procedures.

25 ENERGY STORAGE↗
NASA NTRS1990

Experiments in teleoperator and autonomous control of space robotic vehicles

A research program and strategy are described which include fundamental teleoperation issues and autonomous-control issues of sensing and navigation for satellite robots. The program consists of developing interfaces for visual operation and studying the consequences of interface designs as well as developing navigation and control technologies based on visual interaction. A space-robot-vehicle simulator is under development for use in virtual-environment teleoperation experiments and neutral-buoyancy investigations. These technologies can be utilized in a study of visual interfaces to address tradeoffs between head-tracking and manual remote cameras, panel-mounted and helmet-mounted displays, and stereoscopic and monoscopic display systems. The present program can provide significant data for the development of control experiments for autonomously controlled satellite robots.

Alexander, Harold L.↗
NASA NTRS2018

Lessons Learned in Building Long-Term Multi-Satellite Global Precipitation Records

Efforts to construct long-term global precipitation data sets from the decades-long record of satellite (and other) data historically have fallen into one of two categories. Climate Data Records (CDR), such as the Global Precipitation Climatology Project (GPCP), prioritize homogeneity over fine-scale accuracy. On the other hand, High Resolution Precipitation Products (HRPP), such as the Tropical Rainfall Measuring Mission (TRMM) Multi-satellite Precipitation Analysis (TMPA), emphasize the use of data from all available satellites. For both types of products, experience has shown that it is critical to choose the appropriate reference standard to intercalibrate an ever-evolving constellation of satellite sensors. Towards this end, we have used passive microwave (PMW) in developing GPCP, and combined PMW-radar in TMPA.The launch of the TRMM follow-on Global Precipitation Measurement (GPM) mission in 2014 gave birth to several nearly-global HRPP's, including the Integrated Multi-satellitE Retrievals for GPM (IMERG). Our strategy in refining IMERG has been to first focus on the tropics and mid-latitudes, where we have relatively high confidence, and only more recently begin to expand into the lower-confidence high latitudes. Similarly, although GPCP has provided nearly-global estimates since its inception in the early 1990's, the advent of sensors such as CloudSat has facilitated new efforts to modernize its estimates at high latitudes.For each of these data sets, it is expected that the final merged estimate should tend to track along with its respective calibration standard. Time series depicting GPCP, TMPA, and IMERG will be presented, in order to demonstrate the extent to which this is so. Additionally, comparisons amongst the products will show areas of agreement and highlight areas where further improvements are needed.

Nelkin, Eric J.↗
DOE OSTI2022

BFSVBF (BatFinder Smart Video BioFilter) [SWR-22-87] and Multi-class BatFinder Smart Video BioFilter Keras

Bats are notoriously difficult to study, therefore, identifying specific behavioral trends and the precise environmental conditions at the time of collision requires a monitoring solution that can reliably collect relevant data. To date, thermal infrared video surveillance has been extensively applied to study bats and has proven to be a powerful yet cumbersome tool. Current analytical approaches are time consuming because data processing data has not been fully automated. In the past, steps have been taken to record avian and bat activity in conjunction with complicated image processing techniques that separate species from other moving objects within the field of view (i.e. clouds and portions of the wind turbine). Once the videos are collected, the post-processing does not allow real time monitoring and identification, leading to a delay in both studying the behavior of these species and determining the effectiveness of any impact reduction strategy being studied. Moreover, object identification capability is lacking, thus limiting the usefulness of video data. To resolve these issues, we are using open source computer vision and machine learning techniques allowing for automatic detection of objects in real-time with the ability to correlate these objects with environmental variables and recording the flight paths of each object. The code has gone through five rounds of development with images used to train the models. This advancement allows for automated real-time data collection, identification, and tracking, thereby eliminating the need for long and tedious post-analysis processing of the videos. We will discuss the two open source and publicly available machine learning models developed within this scope of this work: 1) a binary model with a 97.5% accuracy in identifying the difference between an object and an empty scene, including wind turbine and clouds; and 2) a multiple classification model with the capability of identifying the type of object detected: bats (90% accuracy), birds (83% accuracy), insects (69% accuracy) and non-biological (99% accuracy).

Yarbrough, John↗
NASA NTRS2014

Design Concepts for a Small Space-Based GEO Relay Satellite for Missions Between Low Earth and near Earth Orbits

The main purpose of the Small Space-Based Geosynchronous Earth orbiting (GEO) satellite is to provide a space link to the user mission spacecraft for relaying data through ground networks to user Mission Control Centers. The Small Space Based Satellite (SSBS) will provide services comparable to those of a NASA Tracking Data Relay Satellite (TDRS) for the same type of links. The SSBS services will keep the user burden the same or lower than for TDRS and will support the same or higher data rates than those currently supported by TDRS. At present, TDRSS provides links and coverage below GEO; however, SSBS links and coverage capability to above GEO missions are being considered for the future, especially for Human Space Flight Missions (HSF). There is also a rising need for the capability to support high data rate links (exceeding 1 Gbps) for imaging applications. The communication payload on the SSBS will provide S/Ka-band single access links to the mission and a Ku-band link to the ground, with an optical communication payload as an option. To design the communication payload, various link budgets were analyzed and many possible operational scenarios examined. To reduce user burden, using a larger-sized antenna than is currently in use by TDRS was considered. Because of the SSBS design size, it was found that a SpaceX Falcon 9 rocket could deliver three SSBSs to GEO. This will greatly reduce the launch costs per satellite. Using electric propulsion was also evaluated versus using chemical propulsion; the power system size and time to orbit for various power systems were also considered. This paper will describe how the SSBS will meet future service requirements, concept of operations, and the design to meet NASA users' needs for below and above GEO missions. These users' needs not only address the observational mission requirements but also possible HSF missions to the year 2030. We will provide the trade-off analysis of the communication payload design in terms of the number of links looking above and below GEO; the detailed design of a GEO SSBS spacecraft bus and its accommodation of the communication payload, and a summary of the trade study that resulted in the selection of the Falcon 9 launch vehicle to deploy the SSBS and its impact on cost reductions per satellite. ======================================================================== Several initiatives have taken place within NASA1 and international space agencies2 to create a human exploration strategy for expanding human presence into the solar system; these initiatives have been driven by multiple factors to benefit Earth. Of the many elements in the strategy one stands out: to send robotic and human missions to destinations beyond Low Earth Orbit (LEO), including cis-lunar space, Near-Earth Asteroids (NEAs), the Moon, and Mars and its moons.3, 4 The time frame for human exploration to various destinations, based on the public information available,1,4 is shown in Figure 1. Advance planning is needed to define how future space communications services will be provided in the new budget environment to meet future space communications needs. The spacecraft for these missions can be dispersed anywhere from below LEO to beyond GEO, and to various destinations within the solar system. NASA's Space Communications and Navigation (SCaN) program office provides communication and tracking services to space missions during launch, in-orbit testing, and operation phases. Currently, SCaN's space networking relay satellites mainly provide services to users below GEO, at Near Earth Orbit (NEO), below LEO, and in deep space. The potential exists for using a space-based relay satellite, located in the vicinity of various solar system destinations, to provide communication space links to missions both below and above its orbit. Such relays can meet the needs of human exploration missions for maximum connectivity to Earth locations and for reduced latency. In the past, several studies assessed the ability of satellite-based relays working above GEO in conjunction with Earth ground stations. Many of these focused on the trade between space relay and direct-to-Earth station links5,6,7. Several others focused on top-level architecture based on relays at various destinations8,9,10,11,12. Much has changed in terms of microwave and optical technology since the publication of the referenced papers; Ka-band communication systems are being deployed, optical communication is being demonstrated, and spacecraft buses are becoming increasingly more functional and operational. A design concept study was undertaken to access the potential for deploying a Small Space-Based Satellite (SSBS) relay capable of serving missions between LEO and NEO. The needs of future human exploration missions were analyzed, and a notional relay-based architecture concept was generated as shown in Fig. 1. Relay satellites in Earth through cis-Lunar orbits are normally located in stable orbits requiring low fuel consumption. Relay satellites for Mars orbit are normally selected based on the mission requirement and projected fuel consumption. Relay satellites have extreme commonalities of functions between them, differing only in the redundancy and frequencies used; therefore, the relay satellite in GEO was selected for further analysis since it will be the first step in achieving a relay-based architecture for human exploration missions (see Fig.Figure 2). The mission design methodology developed by the Collaborative Modeling for Parametric Assessment of Space Systems (COMPASS) team13 was used to produce the satellite relay design and to perform various design trades. At the start of the activity, the team was provided with the detailed concept of the notional architecture and the system and communication payload drivers.

Relay Satellites↗
DOE OSTI2024

On the Impact of Bus Dwelling on Macroscopic Fundamental Diagrams

Network macroscopic fundamental diagrams (MFDs) have recently been shown to exist in real-world urban traffic networks. When present, MFDs can be used to model traffic dynamics within an urban network by dividing the network into a set of spatially compact homogeneous regions and tracking the average level of congestion in each region. Existing analytical methods to estimate MFD mostly focus on the behavior of a single type of vehicle and do not capture the patterns of mixed traffic (e.g., cars and buses). The existence of buses matters since a bus will block the movements of other vehicles when it dwells at the bus stop. This paper proposes an analytical method to estimate the impact of bus dwelling on a network’s MFD based on the network’s geometric features, traffic control strategies, and bus operation parameters, and validates the performance of the proposed method using simulations based on microscopic traffic models. Comparisons of the analytical and simulation results show that the proposed analytical method can generally provide a good estimate of the lower bound and upper bound of the network’s MFD.

Xu, Guanhao↗
DOE OSTI2020

Real-time tracking of protein unfolding with time-resolved x-ray solution scattering

The correct folding of proteins is of paramount importance for their function, and protein misfolding is believed to be the primary cause of a wide range of diseases. Protein folding has been investigated with time-averaged methods and time-resolved spectroscopy, but observing the structural dynamics of the unfolding process in real-time is challenging. Here, we demonstrate an approach to directly reveal the structural changes in the unfolding reaction. We use nano- to millisecond time-resolved x-ray solution scattering to probe the unfolding of apomyoglobin. The unfolding reaction was triggered using a temperature jump, which was induced by a nanosecond laser pulse. We demonstrate a new strategy to interpret time-resolved x-ray solution scattering data, which evaluates ensembles of structures obtained from molecular dynamics simulations. We find that apomyoglobin passes three states when unfolding, which we characterize as native, molten globule, and unfolded. The molten globule dominates the population under the conditions investigated herein, whereas native and unfolded structures primarily contribute before the laser jump and 30 μs after it, respectively. The molten globule retains much of the native structure but shows a dynamic pattern of inter-residue contacts. Our study demonstrates a new strategy to directly observe structural changes over the cause of the unfolding reaction, providing time- and spatially resolved atomic details of the folding mechanism of globular proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Assessment of Carbonated Brine Injection as Low-risk Strategy for Geologic Carbon Storage

The main objective of this early-phase research was to evaluate the techno-economic feasibility and risk associated with combined brine and CO 2 storage in SWD wells using brine dissolution in the North Dakota portion of the Williston Basin. Three simulation studies were conducted to investigate: (1) CO 2 phases at different conditions, (2) wellbore compatibility, and (3) long-term storage fate in reservoir. (1) A simple reservoir model and injection simulations were created using data to represent the BEST (brine extraction and storage test) site, an operational SWD facility located near Watford City, North Dakota. The pressure evolution caused by CO 2 comingled in produced water injectate in a layer cake reservoir was then modeled while tracking aqueous CO 2 throughout the project. The salinity of the injection water, the salinity of the reservoir brine, and the amount of dissolved CO 2 comingled in the injection water were varied. (2) A wellbore corrosion model was performed using the CO 2 concentrations selected based on the reservoir modeling to examine the carbonated produced water impact on wellbore. (3) Reactive transport modeling was conducted with the optimal CO 2 concentration for this injection site to study the rock-fluid interactions and CO 2 fate in the reservoir. Results suggest that CO 2 dissolved in produced water can be injected without appreciably increasing subsurface pressure or leakage risks. Pressure buildup was found to vary with salinity but not with CO 2 mass fraction. Simulation results show that lower CO 2 percent mass fraction leads to a higher amount of CO 2 that can be dissolved at a higher injection salinity. Furthermore, the long-term goal of dissolution trapping in a traditional carbon storage project is accomplished from the start, mitigating risks associated with potential migration of buoyant CO 2 , so long as the reservoir pressure and temperature are used to determine the maximum mass fraction of the dissolved CO 2 .

54 ENVIRONMENTAL SCIENCES↗