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NASA NTRS1992

Aircraft ride quality controller design using new robust root clustering theory for linear uncertain systems

The aspect of controller design for improving the ride quality of aircraft in terms of damping ratio and natural frequency specifications on the short period dynamics is addressed. The controller is designed to be robust with respect to uncertainties in the real parameters of the control design model such as uncertainties in the dimensional stability derivatives, imperfections in actuator/sensor locations and possibly variations in flight conditions, etc. The design is based on a new robust root clustering theory developed by the author by extending the nominal root clustering theory of Gutman and Jury to perturbed matrices. The proposed methodology allows to get an explicit relationship between the parameters of the root clustering region and the uncertainty radius of the parameter space. The current literature available for robust stability becomes a special case of this unified theory. The bounds derived on the parameter perturbation for robust root clustering are then used in selecting the robust controller.

Yedavalli, R. K.↗

NASA NTRS1995

Numerical Simulations of High Enthalpy Pulse Facilities

Axisymmetric flows within shock tubes and expansion tubes are simulated including the effects of finite rate chemistry and both laminar and turbulent boundary layers. The simulations demonstrate the usefulness of computational fluid dynamics for characterizing the flows in high enthalpy pulse facilities. The modeling and numerical requirements necessary to simulate these flows accurately are also discussed. Although there is a large body of analysis which explains and quantifies the boundary layer growth between the shock and the interface in a shock tube, there is a need for more detailed solutions. Phenomena such as thermochemical nonequilibrium. or turbulent transition behind the shock are excluded in the assumptions of Mirels' analysis. Additionally there is inadequate capability to predict the influence of the boundary layer on the expanded gas behind the interface. Quantifying the gas in this region is particularly important in expansion tubes because it is the location of the test gas. Unsteady simulations of the viscous flow in shock tubes are computationally expensive because they must follow features such as a shock wave over the length of the facility and simultaneously resolve the small length scales within the boundary layer. As a result, efficient numerical algorithms are required. The numerical approach of the present work is to solve the axisymmetric gas dynamic equations using an finite-volume formulation where the inviscid fluxes are computed with a upwind TVD scheme. Multiple species equations are included in the formulation so that finite-rate chemistry can be modeled. The simulations cluster grid points at the shock and interface and translate this clustered grid with these features to minimize numerical errors. The solutions are advanced at a CFL number of less than one based on the inviscid gas dynamics. To avoid limitations on the time step due to the viscous terms, these terms are treated implicitly. This requires a block tri-diagonal matrix inversion along each line of cells normal to the wall. The cost of this inversion is more than offset by the larger allowable time step. The source terms representing the finite-rate chemical kinetics are also treated implicitly. An algebraic turbulence model for compressible flow is used. The flow in a low pressure shock tube is computed and the results are compared with Mirels'analysis. The driven gas is nitrogen at 70 Pa, and the incident shock speed is approximately 2.9 km/sec so that there is little dissociation. The simulations include a laminar boundary layer and are run until the limiting flow regime is achieved. At this limit, the shock and interface travel at the same velocity because the amount of driven gas between these two features remains the same: the mass flow across the shock is equal to the mass of gas being entrained at the interface by the boundary layer. Simulations with several grids are presented to establish the grid independence of the solution, Good agreement is achieved between Mirels' correlations and the computations. This is expected since the flow conditions are chosen to be consistent with the assumptions used in Mirels' analysis. This comparison adds credibility to the numerical approach and highlights some of the differences between the theory and the detailed simulations. In addition, simulations of the HYPULSE expansion tube are presented for two operating conditions and the computations are compared to experimental data. The operating gas for both cases is nitrogen. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium. in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a pressure of 38 kPa and is characterized by a turbulent boundary layer. The simulations compare well with experiment and reveal that the nonuniformity in pressure observed during the test time is related to variations in the boundary layer displacement thickness.

Wilson, Gregory J.↗

DOE OSTI2025

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

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DOE OSTI2024

An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory

Coupled cluster methods based exclusively on double excitations are comparatively “cheap” and interesting model chemistries, as they are typically able to capture the bulk of the dynamic electron correlation effects. The trade-off in such approximations is that the effect of neglected excitations, particularly single excitations, can be considerable. Using standard and electron-pair-restricted T 2 operators to define two flavors of unitary coupled cluster doubles (UCCD) methods, we investigate the extent to which missing single excitations can be recovered from low-order corrections in many-body perturbation theory (MBPT) within the unitary coupled cluster (UCC) formalism. Here, our analysis includes the derivations of finite-order UCC energy functionals, which are used as a basis to define perturbative estimates of missed single excitations. This leads to the novel UCCD[4S] and UCCD[6S] methods, which consider energy corrections for missing single excitations through fourth- and sixth-order in MBPT, respectively. We also apply the same methodology to the electron-pair-restricted ansatz, but the improvements are only marginal. Our findings show that augmenting UCCD with these post hoc perturbative corrections can lead to UCCSD-quality results.

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DOE OSTI2024

Construction of Reconfigurable and Polymorphic DNA Origami Assemblies with Coiled‐Coil Patches and Patterns

Abstract DNA origami nanodevices achieve programmable structure and tunable mechanical and dynamic properties by leveraging the sequence‐specific interactions of nucleic acids. Previous advances have also established DNA origami as a useful building block to make well‐defined micron‐scale structures through hierarchical self‐assembly, but these efforts have largely leveraged the structural features of DNA origami. The tunable dynamic and mechanical properties also provide an opportunity to make assemblies with adaptive structures and properties. Here the integration of DNA origami hinge nanodevices and coiled‐coil peptides are reported into hybrid reconfigurable assemblies. With the same dynamic device and peptide interaction, it is made multiple higher‐order assemblies (i.e., polymorphic assembly) by organizing clusters of peptides into patches or arranging single peptides into patterns on the surfaces of DNA origami to control the relative orientation of devices. The coiled‐coil interactions are used to construct circular and linear assemblies whose structure and mechanical properties can be modulated with DNA‐based reconfiguration. Reconfiguration of linear assemblies leads to micron scale motions and ≈2.5‐10‐fold increase in bending stiffness. The results provide a foundation for stimulus‐responsive hybrid assemblies that can adapt their structure and properties in response to nucleic acid, peptide, protein, or other triggers.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

The manifold of globular clusters

A multivariate statistical analysis of a large data set on the Galactic globular clusters indicates that at least 4 (possibly 5 or 6) parameters are needed in order to describe fully the global properties of these objects. Some nontrivial correlations are present in the data, and are described in the text. One of them is the scaling relation between the luminosity and the central velocity dispersion, whose possible physical origin is briefly discussed. Many of the systematic trends found in the data suggest that dynamical effects played an important or even a dominant role in determining the present-day global properties of globular clusters.

Djorgovski, S.↗

NASA NTRS1984

What bends 3C 465?

This paper studies the interaction of the prototypical wide-angle tailed radio source 3C 465 with the ambient cluster gas. 3C 465 is attached to the dominant D galaxy NGC 7720 in the cluster Abell 2634. New VLA maps of the radio source are presented which reveal an inner jet and a rapid change of structure at the hot spots at the beginning of each tail. New X-ray maps of the cluster gas are also presented. It is shown that the sharp bend of the flowing radio-luminous plasma between the inner jets and the beginning of the tails cannot be explained by any of the conventional models. Neither galactic motion, buoyancy, gravitational bending, nor dynamic pressure can account for the bending of this source. Attention is also given to new possibilities for the dynamics of this type of radio tailed source: the effect of a current in the jets, and the interaction with cooling clouds in the cluster gas.

Eilek, J. A.↗

DOE OSTI2024

High-Pressure and Temperature Effects on the Clustering Ability of Monohydroxy Alcohols

This study examined the clustering behavior of monohydroxy alcohols, where hydrogen-bonded clusters of up to a hundred molecules on the nanoscale can form. By performing X-ray diffraction experiments at different temperatures and under high pressure, we investigated how these conditions affect the ability of alcohols to form clusters. The pioneering high-pressure experiment performed on liquid alcohols contributes to the emerging knowledge in this field. Implementation of molecular dynamics simulations yielded excellent agreement with the experimental results, enabling the analysis of theoretical models. Here we show that at the same global density achieved either by alteration of pressure or temperature, the local aggregation of molecules at the nanoscale may significantly differ. Surprisingly, high pressure not only promotes the formation of hydrogen-bonded clusters but also induces the serious reorganization of molecules. This research represents a milestone in understanding association under extreme thermodynamic conditions in other hydrogen bonding systems such as water.

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NASA NTRS2000

Dynamic Load-Balancing for Distributed Heterogeneous Computing of Parallel CFD Problems

The developed methodology is aimed at improving the efficiency of executing block-structured algorithms on parallel, distributed, heterogeneous computers. The basic approach of these algorithms is to divide the flow domain into many sub- domains called blocks, and solve the governing equations over these blocks. Dynamic load balancing problem is defined as the efficient distribution of the blocks among the available processors over a period of several hours of computations. In environments with computers of different architecture, operating systems, CPU speed, memory size, load, and network speed, balancing the loads and managing the communication between processors becomes crucial. Load balancing software tools for mutually dependent parallel processes have been created to efficiently utilize an advanced computation environment and algorithms. These tools are dynamic in nature because of the chances in the computer environment during execution time. More recently, these tools were extended to a second operating system: NT. In this paper, the problems associated with this application will be discussed. Also, the developed algorithms were combined with the load sharing capability of LSF to efficiently utilize workstation clusters for parallel computing. Finally, results will be presented on running a NASA based code ADPAC to demonstrate the developed tools for dynamic load balancing.

Ecer, A.↗

DOE OSTI2026

Mesh-based multiphysics coupling acceleration for fusion neutronics through clustering for fusion blanket applications

Accurate modeling of particle transport within fusion blankets is essential for predicting performance metrics such as heat deposition and the tritium breeding ratio (TBR). However, high-fidelity coupling of thermal fluids from computational fluid dynamics (CFD) to neutronics simulations often incurs significant computational costs due to the complexity of surface intersection calculations in Monte Carlo codes. This paper presents an accelerated multiphysics coupling method for neutronics that utilizes hierarchical agglomerative clustering to map complex material property distributions to a neutronics model. Implemented within the fusion reactor design and assessment (FREDA) framework, the method leverages existing Python packages to automate the creation of clustered geometries for OpenMC. The approach is demonstrated on a sector model of an ARC-class tokamak with an immersion molten salt blanket, and an simple geometry with varying isotopic concentrations. Results show that the clustering method significantly reduces computational burden without compromising fidelity, providing a foundation for agile iteration of neutronics simulations involving multiple coupled material properties.

Bae, Jin Whan [ORNL] (ORCID:0000000326548907)↗

NASA NTRS1978

Unusual satellite data: A black hole?

Data obtained by the NASA-launched European Space Agency's International Ultraviolet Explorer satellite suggests the possibility of a massive black hole at the center of some globular clusters (star groups) in our galaxy. Six of these clusters, three of them X-ray sources, were closely examined. Onboard short wavelength UV instrumentation penetrated the background denseness of the clusters 15,000 light years away where radiation, probably from a group of 10 to 20 bright blue stars orbiting the core, was observed. The stars may well be orbiting a massive black hole the size of 1,000 solar systems. The existence of the black hole is uncertain. The dynamics of the stars must be studied first to determine how they rotate in relation to the center of the million-star cluster. This may better indicate what provides the necessary gravitational pull that holds them in orbit.

Source record↗

DOE OSTI2025

In-situ L-TEM observations of dynamics of nanometric skyrmions and antiskyrmions

Nanometer-scale magnetic skyrmions and antiskyrmions exhibit unique dynamical behaviors in response to external stimuli, which are critical for their applications in low-power-consumption spintronic devices. This review discusses recent advancements in in-situ Lorentz transmission electron microscopy (L-TEM) observations of skyrmion and antiskyrmion dynamics, and demonstrates the manipulation and evolution of these textures in various magnetic materials under electric, magnetic, and thermal stimuli. Specifically, the motion tracking of single skyrmions and their clusters, and the deformation and transformation of skyrmions has been demonstrated in chiral helimagnets FeGe, Co 9 Zn 9 Mn 2 , and Co 10 Zn 10 with precise application of electric currents. Skyrmions can undergo dynamic transitions in current-driven skyrmion motions, from pinned states to linear flows, and even exhibit deformation into elliptical shapes, underscoring their topological robustness and dynamic flexibility. In addition, the manipulation of single antiskyrmions and antiskyrmion-lattice phases in (Fe 0.63 Ni 0.3 Pd 0.07 ) 3 P with S 4 symmetry is discussed, highlighting their high mobility and unique sliding capabilities along stripe domains at room temperature, facilitated by nanosecond pulsed electric currents. Finally, the temperature gradient-driven motion and topological transformation of elliptical skyrmions and antiskyrmions in this same material are investigated. In conclusion, the comprehensive insights gained from the L-TEM imaging technique are pivotal in advancing the design and functionality of next-generation skyrmion/antiskyrmion-based spintronic devices.

(Anti)skyrmion↗

NASA NTRS2004

Evolutionary Models of Cold, Magnetized, Interstellar Clouds

We modeled the long-term and small-scale evolution of molecular clouds using direct 2D and 3D magnetohydrodynamic (MHD) simulations. This work followed up on previous research by our group under auspices of the ATP in which we studied the energetics of turbulent, magnetized clouds and their internal structure on intermediate scales. Our new work focused on both global and smallscale aspects of the evolution of turbulent, magnetized clouds, and in particular studied the response of turbulent proto-cloud material to passage through the Galactic spiral potential, and the dynamical collapse of turbulent, magnetized (supercritical) clouds into fragments to initiate the formation of a stellar cluster. Technical advances under this program include developing an adaptive-mesh MHD code as a successor to ZEUS (ATHENA) in order to follow cloud fragmentation, developing a shearing-sheet MHD code which includes self-gravity and externally-imposed gravity to follow the evolution of clouds in the Galactic potential, and developing radiative transfer models to evaluate the internal ionization of clumpy clouds exposed to external photoionizing UV and CR radiation. Gammie's work at UIUC focused on the radiative transfer aspects of this program.

Gammie, Charles F.↗

NASA NTRSDate not supplied

A Study of Parallel Scalability and Dynamic Workload Balancing in GlennICE

The Glenn Icing Computational Environment (GlennICE) is a computational tool designed to calculate ice growth on complex three-dimensional geometries. It utilizes user-supplied computational fluid dynamics solutions for the geometry of interest. Key developments include advancements in convergence of collection efficiency, trajectory optimization, and refinement methodology. These improvements have significantly enhanced GlennICE’s efficiency for practical engineering applications. A recent study focused on benchmarking GlennICE’s scalability in a parallel environment using static scheduling. Findings indicated a potential twofold increase in efficiency through workload balance enhancements. This paper presents an analysis of the solver’s new workload balancing improvements, incorporating shared memory and dynamic scheduling routines. Results demonstrate a highly efficient and consistent algorithm across high-performance computing clusters.

Computational Icing↗

NASA NTRSDate not supplied

A Study of Parallel Scalability and Dynamic Workload Balancing in GlennICE

Computational Icing↗

NASA NTRS1990

ISM stripping from cluster galaxies and inhomogeneities in cooling flows

Analyses of the x ray surface brightness profiles of cluster cooling flows suggest that the mass flow rate decreases towards the center of the cluster. It is often suggested that this decrease results from thermal instabilities, in which denser blobs of gas cool rapidly and drop below x ray emitting temperatures. If the seeds for the thermal instabilities are entropy perturbations, these perturbations must enter the flow already in the nonlinear regime. Otherwise, the blobs would take too long to cool. Here, researchers suggest that such nonlinear perturbations might start as blobs of interstellar gas which are stripped out of cluster galaxies. Assuming that most of the gas produced by stellar mass loss in cluster galaxies is stripped from the galaxies, the total rate of such stripping is roughly M sub Interstellar Matter (ISM) approx. 100 solar mass yr(-1). It is interesting that the typical rates of cooling in cluster cooling flows are M sub cool approx. 100 solar mass yr(-1). Thus, it is possible that a substantial portion of the cooling gas originates as blobs of interstellar gas stripped from galaxies. The magnetic fields within and outside of the low entropy perturbations can help to maintain their identities, both by suppressing thermal conduction and through the dynamical effects of magnetic tension. One significant question concerning this scenario is: Why are cooling flows seen only in a fraction of clusters, although one would expect gas stripping to be very common. It may be that the density perturbations only survive and cool efficiently in clusters with a very high intracluster gas density and with the focusing effect of a central dominant galaxy. Inhomogeneities in the intracluster medium caused by the stripping of interstellar gas from galaxies can have a number of other effects on clusters. For example, these density fluctuations may disrupt the propagation of radio jets through the intracluster gas, and this may be one mechanism for producing Wide-Angle-Tail radio galaxies.

Soker, Noam↗

NASA NTRS2019

The Omics of Stem Cell Mediated Regeneration: A Pilot Single Cell RNA-Seq Study of Mechanotransduction

Mechanical forces are potent modulators of stem cell based tissue regenerative mechanisms, inducing cell fate decisions and tissue specific commitment. A unique platform for investigating mechanotransduction is spaceflight, where microgravity and altered fluid mechanics provide a loading-null experimental condition. Seminal investigations of regenerative capacity in a wholly regenerative species, the newt model, and in a variety of totipotent and adult stem cell populations have demonstrated the detrimental effects of unloading on maintenance of stem cell based regeneration. Of particular interest is the observation that unloading interferes with the transition of stem cell pools from proliferative state to differentiation commitment. In this work we sought to test the hypothesis that gravity mechanotransduction regulates stem cell tissue regenerative processes by modulating stem cell proliferation and differentiation fates at specific cell cycle stages. To do this, clonally-derived ESCs were plated on a collagen matrix and expanded for 36 hours before re-plating on a non-adherent culture dish in the absence of leukemia inhibitory factor (LIF) to form spheroid aggregate EBs. After formation, the EBs were transferred to a collagen matrix coated culture dishes and given 4 days to allow implantation and outgrowth. In parallel, totipotent ESCs were plated 24 hours before mechanical stimulation on collagen matrix culture dishes in the presence of LIF to maintain totipotency and serve as un-differentiation committed controls. The EBs and ESCs were then subjected to either a 60 minute pulse of gravity (static loading) or 60 minutes of cyclic stretch (dynamic loading) mechanotransduction. Six hours post-stimulation, we used a 10X Genomics Single Cell controller to generate bar-coded single cell Illumina libraries and sequenced expressomes for 5,000 static loaded cells, representative of a change in gravity mechanotransduction, 5,000 dynamic loaded cells, representative of tissue loading associate with physiologic function, and 5,000 unstimulated 1g control cells. The comparison of these 3 libraries by cluster assignment based on like gene expression patterns show substantial alteration in cluster geometry due to mechanical loading. Specifically the mechanically loaded EB outgrowth cells to retain potency markers (PAX6, SOX2, CD34) and suppress early commitment markers (Dhh, VCAN, Igf1). Whereas the EBs cultured under the non-stimulated conditions display clear departure from the ESC expressome with lineage commitment markers upregulated and several tissue specific markers being expressed (BMP "early musculoskeletal development, Mesp1" early cardiovascular cell lineage). These markers are not seen in the mechano-stimulated cultures or the totipotent ESC cultures. Comparison of like clusters between our experimental conditions revealed an array of regenerative and stem cell genes are significantly mechano-regulated. Of particular importance CDKN1a/p21, a gene shown by previous investigation of our research team to be significantly upregulated in unloading, was suppressed in the static and dynamic loaded EBS. In addition to CDKN1a/p21 many genes related to cell cycle and transitory differentiation markers had elevated expression in the mechano-stimulated EBs, but surprisingly these trends were not observed in the ESC cultures. This study is the first of its kind investigating for mechano-signaling and mechano-regulated pathways, and has alre

Single cell RNA-sequecing↗

DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

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