SEARCH · Engineering Papers

Results for “Disordered System”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Sliding Dynamics for Bubble Phases on Periodic Modulated Substrates

We analyze a bubble-forming system composed of particles with competing long-range repulsive and short range attractive interactions driven over a quasi-one-dimensional periodic substrate. We find various pinned and sliding phases as a function of substrate strength and drive amplitude. When the substrate is weak, a pinned bubble phase appears that depins elastically into a sliding bubble lattice. For stronger substrates, we find anisotropic bubbles, disordered bubbles, and stripe phases. Plastic depinning occurs via the hopping of individual particles from one bubble to the next in a pinned bubble lattice, and as the drive increases, there is a transition to a state where all of the bubbles are moving but are continuously shedding and absorbing individual particles. This is followed at high drives by a moving bubble lattice in which the particles can no longer escape their individual bubbles. The transition between the plastic and elastic sliding phases can be detected via signatures in the velocity-force curves, differential conductivity, and noise. When the bubbles shrink due to an increase in the attractive interaction term, they fit better inside the pinning troughs and become more strongly pinned, leading to a reentrant pinning phase. For weaker attractive terms, the size of the bubbles becomes greater than the width of the pinning troughs and the depinning becomes elastic with a reduced depinning threshold.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Impacts of sulfonic acids on fungal manganese oxide production

Microbial manganese (Mn) oxidation plays a critical role in Mn(III/IV) oxide formation in modern day environmental systems. These oxidation processes and resulting biominerals are sensitive to aqueous conditions, such as pH and dissolved constituent concentrations. With Mn and sulfur (S) biogeochemical cycling closely linked in many environmental systems, and dissolved organic sulfur comprising a substantial pool of total sulfur in several environments, the impact of dissolved organic sulfur compounds on Mn redox processes is important to consider. Sulfonic acids, environmentally ubiquitous organosulfur compounds, play substantial roles in S cycling in many natural and contaminated systems. Research to assess the effects of these abundant sulfonic acids on Mn biogeochemical cycling, microbial Mn oxidation processes, and Mn biominerals is needed for understanding and predicting the impact of coupled S and Mn biogeochemical cycles, particularly in environments with dynamic redox gradients or in anthropogenically contaminated systems. Further, with research on microbial and abiotic Mn oxidation processes often using aminosulfonic acids to control pH, understanding the impact of such sulfonic acids on microbial Mn oxidation processes is critical. Several recent studies found that commonly used zwitterionic N substituted aminosulfonic acids, known as Good’s buffers, such as HEPES and MES, can alter abiotic birnessite sheet structures. Here we investigate the impact of two sulfonic acids with broad applications to natural and contaminated sites as well as laboratory settings (HEPES and MES) on fungal Mn oxidation relative to a carbonate buffer and a buffer-free control by three Ascomycete fungi known to oxidize Mn(II): Stagonospora sp. SRC1lsM3a, Paraphaeosphaeria sporulosa AP3s5–JAC2a, and Plectosphaerella cucumerina DS2psM2a2. Structural analyses of the products show that sulfonic acids promote Mn oxidation by P. cucumerina, producing hexagonally symmetric phyllomanganates analogous to hexagonal birnessite or c–disordered H + birnessite [(Ca,Na,K)(Mn 4+ ,Mn 3+ ,$\square$)O 2 nH 2 O], with solid–associated Mn(II) bound to vacancy sites and biomass, while in their absence almost all Mn remains as either aqueous Mn(II) or solid–associated Mn(II) bound to biomass. In contrast, sulfonic acids exert the opposite effect on Mn oxidation by P. sporulosa, with their presence suppressing Mn(II) oxidation to Mn(IV), likely leading to the formation of mycogenic bixbyite (Mn 3+ 2 O 3 ) while the buffer–free control forms a poorly crystalline phyllo- or tectomanganate. Meanwhile, all treatments exert a minimal effect on Mn(II) uptake from solution and Mn oxidation with Stagonospora sp., with all experimental systems and controls forming poorly crystalline, hexagonally symmetric phyllomanganates. The fact that the sulfonic acids here studied exert similar effects on Mn oxidation, but substantially different effects for each fungus, suggests they affect Mn oxidation via mechanistically similar pathways that are likely dependent on interactions with fungal exudates (which vary from species to species) or specific fungal Mn oxidation processes. Interestingly, for all fungi, MES increases Mn(III) in the resulting biominerals, while the carbonate buffer consistently decreases Mn(III). Further, these results clearly demonstrate that sulfonic acids not only alter Mn oxide structures, as has been previously noted in abiotic studies, but can interfere with Mn oxidation reactions themselves, highlighting the incredible sensitivity of both Mn oxide structures and the Mn oxidation process to the aqueous environment.

58 GEOSCIENCES↗

DOE OSTI2025

Unimodal Imaging of Monovalent Metal-Chelator Complexes and Lipids by MALDI Imaging Mass Spectrometry

Careful regulation of monovalent metal ions (M + ) is necessary to maintain a functional cellular system. Of these ions, appropriate sodium (Na + ) and potassium (K + ) concentrations are particularly integral for electrochemical signaling, as well as the secondary transport of nutrients and waste. Dysregulation of M + homeostasis can disrupt these mechanisms, potentially influencing the metabolism of downstream biomolecules such as lipids. Thus, the relationship between M + abundances and related biomolecular distributions must be elucidated to better understand the physiology of healthy and disordered tissues. Traditional techniques for imaging biological metal distributions include SIMS, LA-ICP-MS, and XRF; however, these capabilities are limited to elemental analysis or the analysis of molecular fragments and must be paired with other modalities to visualize distributions of more complex biomolecules within the same or similar samples. Conversely, matrix-assisted laser desorption/ionization imaging mass spectrometry (MALDI IMS) is a powerful tool often used for mapping such biomolecular distributions, but current methods are unable to detect metals within tissue. This study illustrates a novel methodology that adds metal detection to the MALDI IMS repertoire through which the simultaneous detection of M + metals and lipids is achievable. Using a robotic sprayer for homogeneous application, on-tissue deposition of the chelator deferiprone (DEF) enables subsequent detection of the ionizable metal-chelator complex by MALDI without hindering lipid detection. Our work provides proof-of-concept data for the simultaneous detection of K + , Na + , and intact lipids using MALDI IMS.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Non-equilibrium pathways to emergent polar supertextures

Ultrafast stimuli can stabilize metastable states of matter inaccessible by equilibrium means. Establishing the spatiotemporal link between ultrafast excitation and metastability is crucial to understand these phenomena. Here, in this work, we utilize single-shot optical pump–X-ray probe measurements to capture snapshots of the emergence of a persistent polar vortex supercrystal in a heterostructure that hosts a fine balance between built-in electrostatic and elastic frustrations by design. By perturbing this balance with photoinduced charges, an initially heterogeneous mixture of polar phase disorders within a few picoseconds, leading to a state composed of disordered ferroelectric and suppressed vortex orders. On the picosecond–nanosecond timescales, transient labyrinthine fluctuations develop, accompanied by the recovery of the vortex order. On longer timescales, these fluctuations are progressively quenched by dynamical strain modulations, which drive the collective emergence of a single vortex supercrystal phase. Our results, corroborated by dynamical phase-field modelling, reveal non-equilibrium pathways following the ultrafast excitation of designer systems to persistent metastability.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Sliding dynamics for bubble phases on periodic modulated substrates

We analyze a bubble-forming system composed of particles with competing long-range repulsive and short-range attractive interactions driven over a quasi-one-dimensional periodic substrate. We find various pinned and sliding phases as a function of substrate strength and drive amplitude. When the substrate is weak, a pinned bubble phase appears that depins elastically into a sliding bubble lattice. For stronger substrates, we find anisotropic bubbles, disordered bubbles, and stripe phases. Plastic depinning occurs via the hopping of individual particles from one bubble to the next in a pinned bubble lattice, and as the drive increases, there is a transition to a state where all of the bubbles are moving but are continuously shedding and absorbing individual particles. This is followed at high drives by a moving bubble lattice in which the particles can no longer escape their individual bubbles. The transition between the plastic and elastic sliding phases can be detected via signatures in the velocity-force curves, differential conductivity, and noise. When the bubbles shrink due to an increase in the attractive interaction term, they fit better inside the pinning troughs and become more strongly pinned, leading to a reentrant pinning phase. For weaker attractive terms, the size of the bubbles becomes greater than the width of the pinning troughs and the depinning becomes elastic with a reduced depinning threshold. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Entry and Disposition of Zika Virus Immune Complexes in a Tissue Culture Model of the Maternal-Fetal Interface

Zika virus (ZIKV) infections have been associated with an increased incidence of severe microcephaly and other neurodevelopmental disorders in newborn babies. Passive immunization with anti-ZIKV neutralizing antibodies has the potential to become a feasible treatment or prophylaxis option during pregnancy. Prior to clinical use, such antibodies should be assessed for their ability to block ZIKV passage to the fetus. We used human placental and mammalian cell monolayers that express FcRn and laboratory preparations of anti-ZIKV antibodies as a model system to investigate the disposition of ZIKV/antibody immune complexes (ICs) at the maternal-fetal interface. We further characterized solution properties of the ICs to evaluate whether these are related to in vitro effects. We found that both ZIKV and ZIKV envelope glycoprotein can enter and passage through epithelial cells, especially those that overexpress FcRn. In the presence of ZIKV antibodies, Zika virus entry was bimodal, with reduced entry at the lowest (0.3–3 ng/mL) and highest (µg/mL) antibody concentrations. Intermediate concentrations attenuated inhibition or enhanced viral entry. With respect to anti-ZIKV antibodies, we found that their degradation was accelerated when presented as ICs containing increased amounts of ZIKV immunogen. Of the two monoclonal antibodies tested, the preparation with higher aggregation also exhibited higher degradation. Our studies confirm that intact Zika virus and its envelope immunogen have the potential to enter and be transferred across placental and other epithelial cells that express FcRn. Presence of anti-ZIKV IgG antibodies can either block or enhance cellular entry, with the antibody concentration playing a complex role in this process. Physicochemical properties of IgG antibodies can influence their degradation in vitro.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Dynamics of disordered intermediates during the two-electron alkaline MnO 2 conversion reaction for grid-scale batteries

Battery technologies beyond Li-ion are likely needed for extensive integration of grid-scale storage. The rechargeable Zn-MnO 2 chemistry has the potential for high sustainability, high safety, and low cost, using Earth-abundant basis materials. In an alkaline electrolyte, the MnO 2 cathode can cycle reversibly if modified by including a Bi-containing additive, although the cycling mechanism remains mostly unknown. This work presents an account of the intermediate species involved in the electrochemical transformation from layered δ-MnO 2 to Mn(OH) 2 and back. During charge, a disordered intermediate with a structure resembling layered β-MnOOH exists stably for an extended period, corresponding to a regime known to have unexpected electrochemical activity of Bi. During discharge, β-MnOOH exists only briefly and is never the majority material, revealing that the cycling mechanism is asymmetric. In conclusion, these findings represent a significant advance in mechanistic knowledge and can enable engineering to develop the system for commercial use.

36 MATERIALS SCIENCE↗

DOE OSTI2025

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Correction to “COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins”

Molecular interactions↗

DOE OSTI2022

Glassy quantum nuclear pasta in neutron star crusts

We conduct a comprehensive survey of the shape parameter space of the nuclear pasta phases in neutron star crusts by conducting three-dimensional Hartree-Fock + BCS calculations. Spaghetti, waffles, lasagna, bicontinuous phases and cylindrical holes occupy local minima in the resulting constant-pressure Gibbs energy surfaces, implying multiple geometries coexist at a given depth. Notably, the bicontinuous phase, in which both the neutron gas and nuclear matter extend continuously in all dimensions appears over a large depth range. Our results support the idea that nuclear pasta is a glassy system. At a characteristic temperature, of order 10 8 – 10 9 K, different phases may become frozen into domains whose sizes we estimate to be 1–50 times the lattice spacing and over which the local density and electron fraction can vary. Above this temperature, very little long-range order exists and matter is an amorphous solid. Electron scattering off domain boundaries may contribute to the disorder resistivity of the pasta phases. Annealing of the domains may occur during cooling; repopulating of local minima during crustal heating might lead to temperature-dependent transport properties in the deep crust layers. We identify four regions distinguished by whether pasta is the true ground state, and whether the pasta structure allows delocalization of protons. The whole pasta region can occupy up to 70% of the crust by mass and 25% by thickness, and the layer in which protons are delocalized could occupy 45% of the crust mass and 15% of its thickness.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

MicroRNAs as disease progression biomarkers and therapeutic targets in experimental autoimmune encephalomyelitis model of multiple sclerosis

Multiple sclerosis is an autoimmune neurodegenerative disease of the central nervous system characterized by pronounced inflammatory infiltrates entering the brain, spinal cord and optic nerve leading to demyelination. Focal demyelination is associated with relapsing-remitting multiple sclerosis, while progressive forms of the disease show axonal degeneration and neuronal loss. The tests currently used in the clinical diagnosis and management of multiple sclerosis have limitations due to specificity and sensitivity. MicroRNAs (miRNAs) are dysregulated in many diseases and disorders including demyelinating and neuroinflammatory diseases. A review of recent studies with the experimental autoimmune encephalomyelitis animal model (mostly female mice 6–12 weeks of age) has confirmed miRNAs as biomarkers of experimental autoimmune encephalomyelitis disease and importantly at the pre-onset (asymptomatic) stage when assessed in blood plasma and urine exosomes, and spinal cord tissue. The expression of certain miRNAs was also dysregulated at the onset and peak of disease in blood plasma and urine exosomes, brain and spinal cord tissue, and at the post-peak (chronic) stage of experimental autoimmune encephalomyelitis disease in spinal cord tissue. Therapies using miRNA mimics or inhibitors were found to delay the induction and alleviate the severity of experimental autoimmune encephalomyelitis disease. Interestingly, experimental autoimmune encephalomyelitis disease severity was reduced by overexpression of miR-146a, miR-23b, miR-497, miR-26a, and miR-20b, or by suppression of miR-182, miR-181c, miR-223, miR-155, and miR873. Further studies are warranted on determining more fully miRNA profiles in blood plasma and urine exosomes of experimental autoimmune encephalomyelitis animals since they could serve as biomarkers of asymptomatic multiple sclerosis and disease course. Additionally, studies should be performed with male mice of a similar age, and with aged male and female mice.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

One-dimensional neutron diffraction from layered graphite: Reciprocal space structure and grating behavior

In this work we report observations of one-dimensional neutron diffraction from highly oriented pyrolytic graphite (HOPG), where the scattering angle varies continuously with incident angle following classical grating-like behavior. The 2D polycrystalline structure of HOPG—with highly aligned layers along the 𝑐 axis but random in-plane rotations—creates planes of scattering intensity in reciprocal space at 𝑄 𝑐 =𝑛⁢(2⁢𝜋/𝑑) where 𝑑=3.35Å is the interlayer spacing. As the Ewald sphere sweeps through reciprocal space during sample rotation, it continuously intersects these planes, producing the observed angular dispersion. We observe both first-order (𝑛=1) and second-order (𝑛=2) diffraction at conventional scattering angles (25°–70°), with peak positions that remain temperature-independent between 10 K and 294 K and follow quantitative agreement with momentum conservation 𝑄 𝑐 =𝑘⁢[sin⁡𝜓−sin⁡𝜓 𝑓 ]=𝑛⁢(2⁢𝜋/𝑑). X-ray diffraction under similar conditions shows no comparable behavior, confirming that sharp nuclear-vacuum contrast is essential. While diffraction intensities are weak (∼10 −6 of Bragg peaks), the observations demonstrate how the interplay of atomic-scale periodicity, nuclear contrast, and structural disorder enables observation of continuous diffraction curves at thermal neutron wavelengths, illustrating how HOPG's unique microstructure determines its scattering properties beyond conventional Bragg diffraction.

2-dimensional systems↗

DOE OSTI2020

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Physics-based reward driven image analysis in microscopy

The rise of electron microscopy has expanded our ability to acquire nanometer and atomically resolved images of complex materials. The resulting vast datasets are typically analyzed by human operators, an intrinsically challenging process due to the multiple possible analysis steps and the corresponding need to build and optimize complex analysis workflows. We present a methodology based on the concept of a Reward Function coupled with Bayesian Optimization, to optimize image analysis workflows dynamically. The Reward Function is engineered to closely align with the experimental objectives and broader context and is quantifiable upon completion of the analysis. Here, cross-section, high-angle annular dark field (HAADF) images of ion-irradiated (Y, Dy)Ba 2 Cu 3 O 7–δ thin-films were used as a model system. The reward functions were formed based on the expected materials density and atomic spacings and used to drive multi-objective optimization of the classical Laplacian-of-Gaussian (LoG) method. These results can be benchmarked against the DCNN segmentation. This optimized LoG* compares favorably against DCNN in the presence of the additional noise. We further extend the reward function approach towards the identification of partially-disordered regions, creating a physics-driven reward function and action space of high-dimensional clustering. We pose that with correct definition, the reward function approach allows real-time optimization of complex analysis workflows at much higher speeds and lower computational costs than classical DCNN-based inference, ensuring the attainment of results that are both precise and aligned with the human-defined objectives.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Octahedral to tetrahedral bonding transitions in the local structure of phase change optical media Ge 2 Sb 2 Se 5 x Te 5-5 x with Se doping

Random access memories utilize fast, reversible switching between ordered and disordered states of matter in phase change materials (PCMs) such as Ge2Sb2Te5-5x. The short-range structure in the disordered phase has been described either as (i) a network of Ge tetrahedra or (ii) Peierls distorted Ge/Sb octahedra. The PCM transition was investigated in bulk Ge2Sb2Se5xTe5-5x (GSST), in which amorphization sets in with Se doping (x ≈ 0.85) upon quenching. GSST has a hexagonal crystalline ground state with Ge/Sb octahedral coordination, but the phase change transition to the amorphous state that is only observed when the system is quenched brings a short-range structure with sharp, tetrahedrally coordinated Ge/Sb correlations and shortened bonds that are distinctly different from the expected octahedral pairing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Aperiodic topological crystalline insulators

Topological crystalline insulators (TCIs) are normally described with topological protection imposed by the crystalline symmetry. In general, yet, the existence of TCI states does not necessitate the periodicity of crystals as long as an essential lattice symmetry can be identified. Here we demonstrate the compatibility of TCIs with aperiodic systems, as exemplified by an octagonal quasicrystal. The aperiodic TCIs we proposed are attributed to a band inversion mechanism, which inverts states with the same parity but opposite eigenvalues of a specific symmetry (such as mirror reflection). The nontrivial topology is characterized by a nonzero integer "mirror Bott index". Furthermore, we demonstrate that the topological edge states and quantized conductance of the aperiodic TCI, which are robust against disorder, can be effectively manipulated by external electric fields. Our findings not only provide a better understanding of electronic topology in relation to symmetry but also extend the experimental realization of topological states to much broader material categories beyond crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Active matter shepherding and clustering in inhomogeneous environments

Here, we consider a mixture of active and passive run-and-tumble disks in an inhomogeneous environment where only half of the sample contains quenched disorder or pinning. The disks are initialized in a fully mixed state of uniform density. We identify several distinct dynamical phases as a function of motor force and pinning density. At high pinning densities and high motor forces, there is a two-step process initiated by a rapid accumulation of both active and passive disks in the pinned region, which produces a large density gradient in the system. This is followed by a slower species phase separation process where the inactive disks are shepherded by the active disks into the pin-free region, forming a nonclustered fluid and producing a more uniform density with species phase separation. For higher pinning densities and low motor forces, the dynamics becomes very slow and the system maintains a strong density gradient. For weaker pinning and large motor forces, a floating clustered state appears, and the time-averaged density of the system is uniform. We illustrate the appearance of these phases in a dynamic phase diagram.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Deep learning on the 2-dimensional Ising model to extract the crossover region with a variational autoencoder

The 2-dimensional Ising model on a square lattice is investigated with a variational autoencoder in the non-vanishing field case for the purpose of extracting the crossover region between the ferromagnetic and paramagnetic phases. The encoded latent variable space is found to provide suitable metrics for tracking the order and disorder in the Ising configurations that extends to the extraction of a crossover region in a way that is consistent with expectations. The extracted results achieve an exceptional prediction for the critical point as well as agreement with previously published results on the configurational magnetizations of the model. The performance of this method provides encouragement for the use of machine learning to extract meaningful structural information from complex physical systems where little a priori data is available.

79 ASTRONOMY AND ASTROPHYSICS↗