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DOE OSTI2024

Elucidating the Link Between Alkali Metal Ions and Reaction-Transport Mechanisms in Cathode Electrodes for Alkali-ion Batteries

Our long-term goal is to improve the reliability of electrode materials and their ability to transport and store various metal ions for electrochemical energy storage applications. The main objective of this work was to investigate the intrinsic relationship between the role of alkali metal ions and electrochemically driven mechanical stability and kinetic properties of battery materials. The overall question was “What is the role of alkali metal ions on the electrochemical and mechanical behavior of cathode electrodes? Our guiding hypothesis was that intercalation of larger alkali metal ions (Na and K) inevitably alters the coupled transport-reaction processes during battery operation in organic electrolytes, leading to more intensive chemo-mechanical instabilities in cathode electrodes, resulting in rapid capacity fade. To validate the hypothesis, we experimentally characterized the reaction-transport processes and governing forces driving the instability of electrode materials in different alkali metal-ion environments. The project had three main tasks. The first one was to investigate intercalation-induced strains and associated stress generation, and their impact on structural deformations in composite cathode electrodes. The second task focused on identifying potential-dependent dynamic changes in the electrode-electrolyte interface in alkali metal ion batteries. The last task was focused on determining how larger alkali metal ions with slower diffusivity affect the transport-mechanics coupling at faster scan rates, compared to smaller ions with faster diffusivity in electrodes. We shortly provided the outcome of each task in the accomplishment section. This project produced 10 peer-reviewed publications (9 research papers and one review manuscript) and supported two Ph.D. students, who graduated from Oklahoma State University.

25 ENERGY STORAGE↗

NASA NTRS1978

CODSTRAN - Composite durability structural analysis

CODSTRAN (COmposite Durability STRucture ANalysis) a NASA Lewis Center computer program for the prediction of defect growth and fracture of composite structures when subjected to service loads is presented. Organization, capabilities and present status are discussed. Organizational aspects include executive, input, output, analysis and composite mechanics modules. Capabilities include: durability assessment of large structures and complex structural parts from composites, structural response due to static, cyclic, transient impact and thermal loads, and criteria for static, cyclic, and dynamic fracture. At the present state of development some of CODSTRAN's analysis capabilities include composite mechanics, static failures, and lamination residual stresses. An application in which CODSTRAN is used to predict the defect growth in a flat specimen, with a center through-slit under tension is studied. When completed, CODSTRAN will account for geometry and material nonlinearities, environmental effects as well as static, cyclic and dynamic fracture.

Chamis, C. C.↗

NASA NTRS1981

Development of an engineering analysis of progressive damage in composites during low velocity impact

A computerized, analytical methodology was developed to study damage accumulation during low velocity lateral impact of layered composite plates. The impact event was modeled as perfectly plastic with complete momentum transfer to the plate structure. A transient dynamic finite element approach was selected to predict the displacement time response of the plate structure. Composite ply and interlaminar stresses were computed at selected time intervals and subsequently evaluated to predict layer and interlaminar damage. The effects of damage on elemental stiffness were then incorporated back into the analysis for subsequent time steps. Damage predicted included fiber failure, matrix ply failure and interlaminar delamination.

Humphreys, E. A.↗

NASA NTRS1993

Probabilistic simulation of fragment dynamics and their surface impacts in the SSME turbopump

Numerical simulations are used to model the dynamics of solid fragments in the high pressure fuel turbopump of the space shuttle main engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.

Hamed, A.↗

NASA NTRS1999

Control Design Strategies to Enhance Long-Term Aircraft Structural Integrity

Over the operational lifetime of both military and civil aircraft, structural components are exposed to hundreds of thousands of low-stress repetitive load cycles and less frequent but higher-stress transient loads originating from maneuvering flight and atmospheric gusts. Micro-material imperfections in the structure, such as cracks and debonded laminates, expand and grow in this environment, reducing the structural integrity and shortening the life of the airframe. Extreme costs associated with refurbishment of critical load-bearing structural components in a large fleet, or altogether reinventoring the fleet with newer models, indicate alternative solutions for life extension of the airframe structure are highly desirable. Increased levels of operational safety and reliability are also important factors influencing the desirability of such solutions. One area having significant potential for impacting crack growth/fatigue damage reduction and structural life extension is flight control. To modify the airframe response dynamics arising from command inputs and gust disturbances, feedback loops are routinely applied to vehicles. A dexterous flight control system architecture senses key vehicle motions and generates critical forces/moments at multiple points distributed throughout the airframe to elicit the desired motion characteristics. In principle, these same control loops can be utilized to influence the level of exposure to harmful loads during flight on structural components. Project objectives are to investigate and/or assess the leverage control has on reducing fatigue damage and enhancing long-term structural integrity, without degrading attitude control and trajectory guidance performance levels. In particular, efforts have focused on the effects inner loop control parameters and architectures have on fatigue damage rate. To complete this research, an actively controlled flexible aircraft model and a new state space modeling procedure for crack growth have been utilized. Analysis of the analytical state space model for crack growth revealed the critical mathematical factors, and hence the physical mechanism they represent, that influenced high rates of airframe crack growth. The crack model was then exercised with simple load inputs to uncover and expose key crack growth behavior. To characterize crack growth behavior, both "short-term" laboratory specimen test type inputs and "long-term" operational flight type inputs were considered. Harmonic loading with a single overload revealed typical exponential crack growth behavior until the overload application, after which time the crack growth was retarded for a period of time depending on the overload strength. An optimum overload strength was identified which leads to maximum retardation of crack growth. Harmonic loading with a repeated overload of varying strength and frequency again revealed an optimum overload trait for maximizing growth retardation. The optimum overload strength ratio lies near the range of 2 to 3 with dependency on frequency. Experimental data was found to correlate well with the analytical predictions.

Newman, Brett A.↗

DOE OSTI2024

Dynamic entity formed by protein and its hydration water

The interaction between protein and water plays a pivotal role in shaping the structure, dynamics, and function of biomacromolecules. A comprehensive understanding of this intricate interplay necessitates a systematic evaluation of interaction strength and its consequential impact on the dynamics of proteins and water across diverse protein systems. Despite numerous works on understanding the dynamics of water and proteins and the coupling between them, there are still unanswered questions. Here, we combine neutron scattering and isotope labeling to probe the dynamics of proteins and their hydration water in a variety of protein systems. We consider proteins of different structures and varying thermostability as well as proteins within living cells with distinct growth temperatures. Simultaneous characterization of protein and hydration water dynamics across diverse systems was achieved. Moreover, we performed water sorption isothermal measurements on three representative proteins to correlate the observed dynamics with the strength of the interaction energies governing each system. The experimental results underscore that proteins manifesting stronger attractive interactions with water display diffusionlike dynamics with higher flexibility upon hydration, concomitant with a reduced mobility in hydration water. Significantly, our findings suggest that, in fact, it is the interaction between protein and its hydration water that facilitates the transfer of mobility from water to protein, with stronger interactions correlating to greater protein flexibility and slower hydration water diffusion. Published by the American Physical Society 2024

Ye, Yongfeng (ORCID:0009000792374198)↗

NASA NTRS1989

Mass transfer during ice particle collisions in planetary rings

Experimental results are presented from laboratory environment simulations of the ice particle collisional properties defining the structure and dynamical evolution of planetary rings. It is inferred from these data that there is a dependence of the interacting volume on the impact velocity. Although the volume fraction exchanged during a collision is small, the net amount of material transferred can be substantially smaller. Attention is given to the implications of these determinations for planetary ring structure and evolution.

Mcdonald, J. S. B.↗

NASA NTRS1991

Probabilistic simulation of fragment dynamics and their surface impacts in the SSME turbopump

Numerical simulations are used to model the dynamics of solid fragments in the high-pressure fuel turbopump of the Space Shuttle Main Engine (SSME HPFTP). The simulations are conducted in a probabilistic structure in order to simulate the variance in the geometrical configuration, material properties and initial conditions of the solid fragments. The results of the particle dynamics simulations are presented in the form of the probability of surface impacts, and probability distributions of the impacting velocity and impingement angle.

Hamed, A.↗

NASA NTRS2009

Structural Dynamic Behavior of Wind Turbines

The structural dynamicist s areas of responsibility require interaction with most other members of the wind turbine project team. These responsibilities are to predict structural loads and deflections that will occur over the lifetime of the machine, ensure favorable dynamic responses through appropriate design and operational procedures, evaluate potential design improvements for their impact on dynamic loads and stability, and correlate load and control test data with design predictions. Load prediction has been a major concern in wind turbine designs to date, and it is perhaps the single most important task faced by the structural dynamics engineer. However, even if we were able to predict all loads perfectly, this in itself would not lead to an economic system. Reduction of dynamic loads, not merely a "design to loads" policy, is required to achieve a cost-effective design. The two processes of load prediction and structural design are highly interactive: loads and deflections must be known before designers and stress analysts can perform structural sizing, which in turn influences the loads through changes in stiffness and mass. Structural design identifies "hot spots" (local areas of high stress) that would benefit most from dynamic load alleviation. Convergence of this cycle leads to a turbine structure that is neither under-designed (which may result in structural failure), nor over-designed (which will lead to excessive weight and cost).

Thresher, Robert W.↗

NASA NTRS2024

Influence of Ductility on the Performance of Lunar Habitat Structures Under Recurrent Disturbances

This research examines how ductility affects the durability of lunar surface structures against recurring disturbances like moonquakes, micrometeorite impacts, and thermal cycles over an extended period. The structural performance at various levels of ductility was determined by adjusting material parameters and the thickness of a reference multilayered dome structure. Moonquake and micrometeorite impact-induced lateral displacements were estimated using a reduced-order model under a control-oriented dynamic computational modeling framework. The study considered the degradation of the metallic dome’s strength properties over time due to thermal cycles. Fragility curves were generated by assessing the likelihood of reaching three predefined damage levels as a result of multiple hazards. Additionally, a discounted cash flow analysis was conducted to incorporate a financial aspect into the performance comparison. The findings revealed that structures with sufficient ductility capacity have a lower probability of sustaining severe damage or collapsing within a shorter time frame. Hence, having ductile structures in lunar environments is advantageous as it allows the postponement of maintenance and repair actions, thereby conserving scarce resources for more urgent tasks. Moreover, the financial analysis demonstrated that lunar habitats with higher ductile capacities result in larger net present values, offering a higher return on the initial investment.

Arsalan Majlesi↗

DOE OSTI2024

Impact of surface hydrophilicity on the ordering and transport properties of bicontinuous microemulsions

Microemulsions (MEs) have many industrial applications, where recent developments have shown that MEs can be utilized for electrochemical applications, including potentially in redox flow batteries. However, understanding the structure and dynamics of these systems, including at a surface, is needed to direct and rationally control their electrochemical behavior. While bulk solution measurements have provided insight into their structure, their assembly at an interface also impacts the electron (to the electrode) and ion (across the surfactant) charge transfer processes in the system. To address this shortcoming, neutron reflectivity experiments and molecular simulations have been completed that document the near surface structure of a series of deuterated water (D 2 O)/polysorbate-20/toluene MEs on hydrophilic and amphiphilic surfaces. These results show that the microemulsions form complex layered structures near a hard electrode surface, where most layers are not purely one component. Decreasing the D 2 O concentration in the ME increases the number of and purity of the layers established on the solid surface. These lamellar-type layers transition from the surface to the bulk microemulsion as a series of mixed layers (i.e., containing oil, water, and surfactant) that are consistent with perforated lamellae. Additionally, these mixed lamellae appear to become more perforated with oil and water pathways on an amphiphilic surface. Furthermore, the purity and thickness of these layers will influence the accessibility of an electrode by redox active species, as well as ion transport required to satisfy the electroneutrality condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

A review of the analytical simulation of aircraft crash dynamics

A large number of full scale tests of general aviation aircraft, helicopters, and one unique air-to-ground controlled impact of a transport aircraft were performed. Additionally, research was also conducted on seat dynamic performance, load-limiting seats, load limiting subfloor designs, and emergency-locator-transmitters (ELTs). Computer programs were developed to provide designers with methods for predicting accelerations, velocities, and displacements of collapsing structure and for estimating the human response to crash loads. The results of full scale aircraft and component tests were used to verify and guide the development of analytical simulation tools and to demonstrate impact load attenuating concepts. Analytical simulation of metal and composite aircraft crash dynamics are addressed. Finite element models are examined to determine their degree of corroboration by experimental data and to reveal deficiencies requiring further development.

Fasanella, Edwin L.↗

DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

Physics through the 1990s: Nuclear physics

The volume begins with a non-mathematical introduction to nuclear physics. A description of the major advances in the field follows, with chapters on nuclear structure and dynamics, fundamental forces in the nucleus, and nuclei under extreme conditions of temperature, density, and spin. Impacts of nuclear physics on astrophysics and the scientific and societal benefits of nuclear physics are then discussed. Another section deals with scientific frontiers, describing research into the realm of the quark-gluon plasma; the changing description of nuclear matter, specifically the use of the quark model; and the implications of the standard model and grand unified theories of elementary-particle physics; and finishes with recommendations and priorities for nuclear physics research facilities, instrumentation, accelerators, theory, education, and data bases. Appended are a list of national accelerator facilities, a list of reviewers, a bibliography, and a glossary.

Source record↗

NASA NTRS1993

The Mode Localization Phenomenon: Visual Test Results

The high degree of manufacturing precision required in space structures may make them moresusceptible to mode localization. In this demonstration, the mode localization phenomenon isinvestigated using an existing full scale antenna-like structure having the complexity, manufacturingprecision, and dynamic characteristics of space structures. The actual imperfections were measuredand incorporated in a numerical model of the structure. The impact of several parameters thatprovoke the phenomenon were first studied by numerical simulations, then experimentally. Theresults show excellent agreement, thereby confirming the importance of mode localization in thedesign of actual space structure.

Levine-West, M.↗

DOE OSTI2024

SISGR: The regulation of carbon fixation in plant and green algae: Rubisco activase and the origin of heat inactivation of CO 2 assimilation

Rubisco activase (Rca) is a critical AAA+ ATPase protein complex that remodels and promotes the Rubisco enzyme, a key player in photosynthetic performance and carbon fixation. The assembly and function of the Rca protein complex are regulated by a range of factors, including subunit concentration, nucleotide-binding states, thermal conditions, metal-ion coordination, and post-translational modifications, such as phosphorylation. Despite its importance in photosynthesis, the detailed molecular mechanisms underlying the regulation of plant Rca and how it activates Rubisco remain elusive. This project aims to bridge this knowledge gap by integrating sophisticated enzymology tools with single-molecule methods and high-resolution electron microscopy to elucidate the structure and function of plant Rca. Through these multiple approaches, we have systematically investigated how the activity of plant Rca is impacted by various factors, such as phosphorylation and metal-ion coordination. The Rca complex assembly/disassembly dynamics were captured using anti-Brownian electrokinetic (ABEL) trap-based measurements, providing unprecedented insight into its structural flexibility and diverse assembly states. Furthermore, the structural analysis of Rca through electron crystallography and single-particle cryogenic electron microscopy (cryo-EM) reveals novel assembly states of the spinach Rca, providing insight into the mechanistic action for Rubisco remodeling. By combining cutting-edge tools and approaches, this work uncovers critical aspects of Rca’s regulation and assembly, paving the way for a deeper understanding of its role in photosynthetic efficiency and the potential for enhancing carbon fixation in crops.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2012

A Comprehensive Structural Dynamic Analysis Approach for Multi Mission Earth Entry Vehicle (MMEEV) Development

The anticipated NASA Mars Sample Return Mission (MSR) requires a simple and reliable method in which to return collected Martian samples back to earth for scientific analysis. The Multi-Mission Earth Entry Vehicle (MMEEV) is NASA's proposed solution to this MSR requirement. Key aspects of the MMEEV are its reliable and passive operation, energy absorbing foam-composite structure, and modular impact sphere (IS) design. To aid in the development of an EEV design that can be modified for various missions requirements, two fully parametric finite element models were developed. The first model was developed in an explicit finite element code and was designed to evaluate the impact response of the vehicle and payload during the final stage of the vehicle's return to earth. The second model was developed in an explicit code and was designed to evaluate the static and dynamic structural response of the vehicle during launch and reentry. In contrast to most other FE models, built through a Graphical User Interface (GUI) pre-processor, the current model was developed using a coding technique that allows the analyst to quickly change nearly all aspects of the model including: geometric dimensions, material properties, load and boundary conditions, mesh properties, and analysis controls. Using the developed design tool, a full range of proposed designs can quickly be analyzed numerically and thus the design trade space for the EEV can be fully understood. An engineer can then quickly reach the best design for a specific mission and also adapt and optimize the general design for different missions.

Perino, Scott↗

NASA NTRSDate not supplied

Crash Sled Testing of Triaxially-Braided CFRP for Improved Vehicular Crashworthiness

The Impact Dynamics Laboratory at NASA Glenn Research Center recently developed a pneumatically-actuated crash sled for investigating the crush behavior of structural elements for vehicular applications. The apparatus includes an adjustable striker mass and specimen support mass, which are mounted on separate rails. This setup provides two advantages over crash sleds with so-called fixed specimen supports: (i) it allows for multiple independent measurements of the crush response using different instruments, and (ii) the specimen support can be varied and its reaction can be explicitly measured. This paper describes the experimental setup and data analysis methodology and illustrates the capability of the sled for measuring the specific energy absorption (SEA) of triaxially-braided carbon/epoxy composite C-channels and corrugated plates. The corrugated plate had a higher SEA than the C-channel and the SEAs did not vary when the striker mass and velocity were changed so that incident energy was constant.

Energy absorption↗