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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Analysis of shape and motion of the mitral annulus in subjects with and without cardiomyopathy by echocardiographic 3-dimensional reconstruction

The shape and dynamics of the mitral annulus of 10 patients without heart disease (controls), 3 patients with dilated cardiomyopathy, and 5 patients with hypertrophic obstructive cardiomyopathy and normal systolic function were analyzed by transesophageal echocardiography and 3-dimensional reconstruction. Mitral annular orifice area, apico-basal motion of the annulus, and nonplanarity were calculated over time. Annular area was largest in end diastole and smallest in end systole. Mean areas were 11.8 +/- 2.5 cm(2) (controls), 15.2 +/- 4.2 cm(2) (dilated cardiomyopathy), and 10.2 +/- 2.4 cm(2) (hypertrophic cardiomyopathy) (P = not significant). After correction for body surface, annuli from patients with normal left ventricular function were smaller than annuli from patients with dilated cardiomyopathy (5.9 +/- 1.2 cm(2)/m(2) vs 7.7 +/- 1.0 cm(2)/m(2); P <.02). The change in area during the cardiac cycle showed significant differences: 23.8% +/- 5.1% (controls), 13.2% +/- 2.3% (dilated cardiomyopathy), and 32.4% +/- 7.6% (hypertrophic cardiomyopathy) (P <.001). Apico-basal motion was highest in controls, followed by those with hypertrophic obstructive and dilated cardiomyopathy (1.0 +/- 0.3 cm, 0.8 +/- 0.2 cm, 0.3 +/- 0.2 cm, respectively; P <.01). Visual inspection and Fourier analysis showed a consistent pattern of anteroseptal and posterolateral elevations of the annulus toward the left atrium. In conclusion, although area changes and apico-basal motion of the mitral annulus strongly depend on left ventricular systolic function, nonplanarity is a structural feature preserved throughout the cardiac cycle in all three groups.

Non-NASA Center↗
DOE OSTI2025

Reticular Structural Diversification of Zirconium Metal–Organic Frameworks Through Angular Ligand Configuration Control

Reticular chemistry offers practical guidelines for enlarging and enriching the arsenal of metal–organic frameworks (MOFs). However, reticular expansion to access mesoporous structures remains challenging due to limitations in achieving precise control over both the size and configuration during building units’ extension. Herein, we combine ligand isomerization and functionalization strategies to regulate the ligand configuration by systematically replacing aryl C–H groups with N atoms, resulting in angular dicarboxylate ligands with various symmetries. The assembly between a 4,4′-(pyridine-2,6-diyl)dibenzoic acid ligand (1N, C 2 symmetry) and 12-connected Zr 6 cluster leads to the formation of a pseudo ftw topology framework (NU-2611), where one pair of nose-to-nose 1N ligands resembles a tetra-topic ligand. When a 6,6′-(1,3-phenylene)dinicotinic acid ligand (2N, C S symmetry) was used, another pseudo ftw network NU-2612 was obtained with a 2-fold framework interpenetration. Interestingly, the planar [2,2′:6′,2″-terpyridine]-5,5″-dicarboxylic acid ligand (3N, C 2V symmetry) yielded an intriguing mesoporous Zr-MOF with kag topology. NU-2613 represents the first example of kag Zr-MOF designed to include large, well-defined mesopores. The diversity of these MOFs was further enhanced through post-synthetic metalation of linkers. Particularly, metalation of the chelating 3N ligand with Fe 3+ in NU-2613 enables efficient catalytic transformation within the functionalized channels. This work contributes insight into the reticular expansion of Zr-MOFs by finely-tuning the ligand planarity, advancing the structure diversification of mesoporous frameworks for specific applications.

Cluster chemistry↗
DOE OSTI2025

Direct Observations of Ion Densities at Functionalized Interfaces to Test Hypotheses Regarding the Origin of Specific Ion Effects

Interactions of anions with protonatable groups were investigated using X-ray fluorescence near total reflection (XFNTR) on floating monolayers at the surface of water. The number of ions attracted to the interfacial region, which XFNTR measures directly, is ion-specific as well as monolayer-specific. Our observation of the distinctly different behaviors of ClO 4 – and ReO 4 – , two ions with the same tetrahedral structure and almost the same sizes and hydration enthalpies, challenges current theories of ion specificity. Our observations are inconsistent with not only the Gouy–Chapman model (as expected) but also size-modified Poisson–Boltzmann theory and the “law of matching water affinity”. Furthermore, we suggest that factors other than ion size and ion–water interactions, including possibly ion–ion interactions and lateral ordering at the interface, must be considered to account for specific ion effects.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Interfacing with Legacy using Remote Method Invocation

The assignment described was enough to make a neophyte Java developer bolt for the door: provide a remote method for use by an applet which invokes a native method that wraps a function in an existing legacy library. The purpose of the remote method is to return an instance of a class object whose contents reflect the data structure returned by the legacy function. While embroiled in implementation, I would have spent the time wading through their JNI use group archive as well, but I couldn't seem to locate one. Subsequently, I made the decision to try to document my findings in order to assist others. Before we start on the class design, let's look at what the existing legacy code does. The C function to be called, Get-Legacy-Data, consists of two steps: an ASII file is read from the local disk and its contents are parsed into a Legacy_Type structure whose address is passed as an argument by the caller. The legacy code was compiled into a shared object library, legacy. so, using the IRIX 6.2 compiler and then loaded onto the Web server, a Silicon Graphics Indy station loaded with the IRIX 6.4 operating system. As far as the class design is concerned, the first thing required is a class to act as a template for the data structure returned by the legacy function. This class, JLegacy, declares a series of public instance variables which correspond to the members of Legacy_Type and provides a parameterless constructor. This constructor is never called, not even by the native method which allocates the object for return to the remote method. Next, the remote interface declaration for the remote object must be defined. In order for JLegacyRO to implement getJLegacy, JLegacyRO must interface with the existing legacy code through a native method, getn. getn is declared in the JLegacyRO class but implemented in C, just like the legacy code. getn returns a JLegacy instance and is declared static since its implementation is the same for all instances of the JLegacyRO class.

Howard, Scott M.↗
NASA NTRSDate not supplied

NSCOR for Evaluating Risk Factors and Biomarkers for Adaptation and Resilience to Spaceflight: Emotional Valence and Social Processes in ICC/ICE Environments

Space exploration class missions, such as a mission to Mars, will require optimization of human performance, adaptability, and resilience. This NASA Specialized Center of Research (NSCOR) utilizes the NIMH Research Domain Criteria (RDoC) framework to identify biological and behavioral markers of individual social adaptation and emotional resilience (as well as vulnerability) to spaceflight-relevant stressors such as living in extended isolation. The overarching goal of this NSCOR is to obtain novel information to help identify biomarkers of individuals who are resilient and/or adaptable to the stressors of isolated, confined, and controlled (ICC) and isolated, confined, and extreme (ICE) environments.A total of N=90 healthy adult astronaut surrogates are being studied in three spaceflight-analog environments: (1) n=40 healthy adults in the Isolation and Confinement Analog Research Unit (ICARUS), an ICC at the University of Pennsylvania, during 7-day missions, for a target total of 280 subject days; (2) n=32 healthy adult astronaut surrogates studied in NASA’s Human Exploration Research Analog (HERA), an ICC at Johnson Space Center during 45-day missions, for a target total of 2,112 subject days; and (3) n=18 healthy adults in the Alfred-Wegener-Institute’s Neumayer Station III, an ICE in Antarctica, during 14-month missions, for a target total of 7,560 subject days. Dr. Nindl’s Laboratory at the University of Pittsburgh is analyzing a priori selected protein biomarkers in blood, saliva, and urine. Complementary rodent models of exposure to early life stressors, confinement, and isolation are being evaluated at Dr. Hensch’s Laboratory to further validate the neurobehavioral and biological findings from the human studies.Given the inconsistency and varied definition of resilience/adaptation in the scientific literature, the NSCOR team developed a composite resilience/adaptation measure that reflects the most relevant outcomes to resilience/adaptation across psychosocial and neurobehavioral functions, as well as neurocognitive and spaceflight-relevant operational performance. To achieve this, group consensus was attained from subject matter experts to produce a rank-order of importance for each input variable. The final resilience/adaptation score included 36 variables that were collected across spaceflight analogs. As of 10/1/2021, the NSCOR project acquired data on n=27 subjects at ICARUS, n=16 at HERA, and n=18 at Neumayer. The COVID-19 pandemic delayed data acquisition at ICARUS and HERA.Among subjects studied to date, 99% of neural and neurobehavioral data (e.g., neuroimaging for structure and function, behavioral measures) as well as blood, saliva, and urine for biochemical assays have been acquired. For rodent models, Dr. Hensch’s laboratory has established biochemical and behavioral parameters reflecting confinement stress in social networks of mice for comparison to stress responses in the human spaceflight analog environments.Group social behaviors were measured with a Social Network Analysis (SNA) approach to define objective parameters associated with sociability and its plasticity by sex. This analytic approach may help identify a network of individuals who are more effective teammates or more likely to generate new social relationships. Data acquisition, biomarker assessment, and data quality control will continue through September 2022.

D F Dinges↗
NASA NTRS1991

Computations involving differential operators and their actions on functions

The algorithms derived by Grossmann and Larson (1989) are further developed for rewriting expressions involving differential operators. The differential operators involved arise in the local analysis of nonlinear dynamical systems. These algorithms are extended in two different directions: the algorithms are generalized so that they apply to differential operators on groups and the data structures and algorithms are developed to compute symbolically the action of differential operators on functions. Both of these generalizations are needed for applications.

Crouch, Peter E.↗
DOE OSTI2025

Symmetries of all lines in monolayer crystals

As `2D' materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group symmetries of all crystallographic lines in all 80 layer groups, which describe the symmetries of 2D materials. These tables are analogous to the scanning tables for space groups found in Volume E of the International Tables for Crystallography, but are specifically tailored for layer groups and their applications to 2D materials. This resource will aid in the analysis of line defects, such as domain walls, which play a crucial role in determining the properties and functionality of 2D materials.

2D materials↗
DOE OSTI2020

$$ T\overline{T},J\overline{T},T\overline{J} $$ partition sums from string theory

We calculate the torus partition sum of a general CFT 2 with left and right moving conserved currents J and $ \overline{J} $ J ¯ , perturbed by a combination of the irrelevant operators $ T\overline{T},J\overline{T} $ T T ¯ , J T ¯ and $ T\overline{J} $ T J ¯ . We use string theory techniques to write it as an integral transform of the partition sum of the unperturbed CFT with chemical potentials for the left and right moving conserved charges. The resulting expression transforms in the right way under the modular group, and reproduces the known spectrum of these models. We also derive a formula for the partition function of deformed CFT 2 with non-vanishing chemical potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors

Abstract Half‐Heusler (hH) compounds are promising candidates for inexpensive, low‐toxicity thermoelectric materials. It is well known that engineering electronic bands with high valley degeneracy is an effective approach for enhancing the performance of thermoelectric materials, and there are several routes for achieving high valley degeneracy in hH systems. For instance, there are multiple locations in the first Brillouin zone where the valence band maximum can be found (at the Γ‐, L‐, or W‐point), and there are two competing low‐lying conduction bands at the X‐point, where the conduction band minimum is located. By converging the multiple valence band and conduction band extrema, the valley degeneracy, and hence, performance of these materials can be improved. Here, group theoretical and tight‐binding approaches, in addition to first‐principles density functional theory calculations, are used to study the chemical origins of various band extrema in both the n‐type and p‐type compounds, with particular focus on ZrNiSn and NbFeSb. Specifically, the importance of avoided crossings is explained. The results of this work can be used to better understand and develop design strategies for engineering better performing hH thermoelectrics.

Brod, Madison K.↗
DOE OSTI2020

Subleading corrections to the free energy in a theory with N 5/3 scaling

We numerically investigate the sphere partition function of a Chern-Simons-matter theory with SU(N) gauge group at level k coupled to three adjoint chiral multiplets that is dual to massive IIA theory. Beyond the leading order N 5/3 behavior of the free energy, we find numerical evidence for a term of the form (2/9) log N. We conjecture that this term may be universal in theories with N 5/3 scaling in the large-N limit with the Chern-Simons level k held fixed.

1/N Expansion↗
DOE OSTI2022

Room temperature slot-die coated perovskite layer modified with sulfonyl-γ-AApeptide for high performance perovskite solar devices

Perovskite solar cells (PSCs) exhibited remarkable progress for small aperture area cells, however, the performance of its counterpart, large aperture area cells, lags due to non-uniform and defective perovskite layers. Here, we fabricate reproducible large area homogeneous perovskite films at room temperature and without controlling humidity (up to 40 % RH) with a slot die coater on a c-TiO 2 layer deposited using a large area chemical bath. A new artificial peptide – sulfonyl-γ-AApeptide (F-GLU-S) was employed to modify the slot-die coated perovskite surface, grain boundaries and electronic defects. The multi-functional F-GLU-S with carbonyl, carboxyl, sulfonyl, benzene, and chloro groups was capable of strongly interacting with the perovskite layer and repairing the uncoordinated Pb 2+ ions and halide vacancies. As a result, both the electron and hole densities of defects were significantly suppressed; consequently, the non-radiative recombination was effectively suppressed for the modified device which can be explicitly seen in the device performance where both V oc and FF of the modified device improved considerably. Therefore, F-GLU-S modified slot-die coated MAPbI 3 – based devices demonstrated outstanding performance of 21.44 % PCE with a V oc of 1.13 V, J sc of 24.64 cm –2 , and FF 76.99 %. Furthermore, F-GLU-S passivation impeded the infiltration of moisture and oxygen due to its hydrophobic nature and defect repair potential. As a result, the modified device retained above 92 % of its original PCE after 720 h in air (room temperature and 40–60 % RH).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fabrication and durability characterization of superhydrophobic and lubricant-infused surfaces

Hypothesis: Practical applications of non-wetting surfaces require good mechanical durability in the wet environments for which they are intended to be used. Durability of non-wetting surfaces is influenced by the surface features, interaction with the functionalization agent, and the lubricant properties that can be tuned independently to identify optimal combination. Experiments: In this study, superhydrophobic and lubricant-infused surfaces are fabricated on copper tubes using chemical etching and electrodeposition texturing techniques, six different functionalizing agents, and five different infused lubricants. Through 180 fabrication combinations and 102 durability tests, each parameter is systematically studied for contributions to initial non-wetting behavior and its durability in heated, wet environment, under high-energy water jet impingement, and under accelerated flow conditions. Findings: Among the adsorbing and curing functionalization agents investigated, n-Hexadecyl mercaptan that belongs to the sulfhydryl group and Sylgard-184, respectively, showed high durability in heated water immersion and under jet impingement tests. For lubricant-infused surfaces, lubricants with high surface tension demonstrated high durability in heated water immersion test, whereas durability in hydrodynamic conditions is closely correlated to lubricant viscosity. Results showed that a lubricant-infused surface will maintain its non-wetting properties in dropwise condensation conditions for approximately 1.5 years.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluating the Rheo-electric Performance of Aqueous Suspensions of Oxidized Carbon Black

Here, the macroscopic properties of carbon black suspensions are primarily determined by the agglomerate microstructure built of primary aggregates. Conferring colloidal stability in aqueous carbon black suspensions should thus have a drastic impact on their viscosity and conductivity. Carbon black was treated with strong acids following a wet oxidation procedure. An analysis of the resulting particle surface chemistry and electrophoretic mobility was performed in evaluating colloidal stability. Changes in suspension microstructure due to oxidation were observed using small-angle X-ray scattering. Utilizing rheo-electric measurements, the evolution of the viscosity and conductivity of the carbon black suspensions as a function of shear rate and carbon content was thoroughly studied. The carboxyl groups installed on the carbon black surface through oxidation increased the surface charge density and enhanced repulsive interactions. Electrostatic stability inhibited the formation of the large-scale agglomerates in favor of the stable primary aggregates in suspension. While shear thinning, suspension conductivities were found to be weakly dependent on the shear intensity regardless of the carbon content. Most importantly, aqueous carbon black suspensions formulated from electrostatically repulsive primary aggregates displayed a smaller rise in conductivity with carbon content compared to those formulated from attractive agglomerates.

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

An Antibody Cocktail-Based Immunoaffinity-LC-MS Method Enabled Ultra-Sensitive and Robust Quantification of Circulating Proinsulin Proteoforms and C-Peptide

Accurately measuring circulating proinsulin proteoforms is crucial for clinical investigation of diabetes, but was previously not feasible owing to limited assay specificity/sensitivity. Here, in this study, we devised a highly sensitive LC-MS-based strategy to quantify intact proinsulin, des-31,32 and des-64,65 proinsulin, and C-peptide in circulation. The method involves: (i) quantitative, robust affinity capture using an optimized antibody cocktail, eliminating the severe quantitative bias across multiple proteoforms typically introduced when using a single antibody; (ii) Lys-C digestion producing unique signature peptides for each proteoform, and (iii) trapping-nano-LC coupled with FAIMS/dCV-MS for an ultrasensitive analysis. The selective trapping/delivery ensured sensitive/selective analysis of the targets while achieving excellent analytical robustness that is critical for clinical assays, and the FAIMS/dCV substantially reduces baseline noise/interferences, further enhancing S/N. The assay achieved exceptional sensitivity, with serum LOQs of 1.7, 2.3, and 3.6 pg/mL respectively for intact-proinsulin, des-31,32 and des-64,65, representing the first assay capable of sensitively quantifying these major circulating proinsulin proteoforms. We applied this assay to 78 subjects, including autoantibody positive (n = 20) and new-onset type 1 diabetes (T1D, n = 19) with respective age/sex/BMI-matched controls, enabling the first accurate profiling of proinsulin proteoforms in clinical groups. The assay results demonstrated a clear separation of control and new-onset T1D groups that a parallel total-proinsulin ELISA assay fails to capture. Furthermore, distinct expression patterns in relative abundance ratios among proteoforms were observed across clinical groups. This assay may provide valuable insights into the β-cell functions and the onset/progression of diabetes and other associated conditions. Moreover, the strategy is broadly applicable to targeted measurement of other biomarker proteoforms.

Shen, Qingqing [University at Buffalo, NY (United ↗
DOE OSTI2025

Cobalt(II) Phthalocyanine Substituents Tune the Electrocatalytic CO 2 Conversion to Methanol

Cobalt phthalocyanine (Co(II)Pc) and its derivatives are promising molecular electrocatalysts for the electrochemical reduction of CO 2 to CO and methanol (CH 3 OH). Despite increasing interest, a detailed mechanistic understanding of how ligand substituents influence catalytic activity, selectivity, and efficiency remains limited. In this study, we employ density functional theory (DFT) to systematically investigate the influence of electron-donating groups (EDGs) and electron-withdrawing groups (EWGs) on the electronic structure and redox properties of the Co(II)Pc electrocatalyst, and to elucidate CO 2 RR mechanistic pathways. Our results reveal that EWGs cause a positive shift in the reduction potentials, favor CO 2 binding over protonation of the Co metal center and promote downstream methanol formation at mild potentials. EDGs show opposite trends including favorable protonation steps, promoting a negative shift in the reduction potential, and facilitating the hydrogen evolution reaction (HER), which competes with the desired CO 2 RR pathway. Notably, CO dissociation is thermodynamically and kinetically unfavorable across all systems, positioning the redox potential versus CO dissociation energy as a key factor for methanol selectivity. Furthermore, these insights provide a predictive framework for rational catalyst design and underscore the critical role of electronic tuning in advancing molecular electrocatalysts for sustainable CO 2 conversion.

Alcohols↗
DOE OSTI2021

DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

In this paper, we analyze the numerical aspects of the inherent multi reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid

Molecular dynamics (MD) simulations and complementary experiments are used here to understand the inter- and intramolecular structure and conformational properties of ionenes (i.e., cationic polymers formed from condensation reactions) dissolved in an ionic liquid (IL), 1-ethyl-3-methylimidazolium bistriflimide [C 2 mim + ][Tf 2 N - ]. The simulated structural properties are benchmarked against experimental analyses of these same polymers, mainly using dynamic light scattering (DLS) experiments. Four different imidazolium ionenes are considered, corresponding to variations in the chemistry and structure of the repeat units including: (1) poly (decylimidazolium) (PD 10 ); (2) poly (tetraethyleneglycolimidazolium) (PE 10 ); (3) alternating copolymer (P(ED) 5 ); and (4) a block copolymer (PE 5 D 5 ). Detailed computational analyses of the polymer structure and conformational properties were performed, including the radius of gyration, end-to-end distance, torsional distributions, and site-site and spatial distribution functions. Overall, there is a competition between intramolecular associations between the imidazolium groups and the ether sites in the polymers versus the intermolecular interactions of the polymer imidazolium groups with the surrounding anion molecules. The polymer with only ether linkages (PE 10 ) results in the most intramolecular interactions, leading to significant coiling behavior and chain contraction. These strong interactions reduce chain flexibility, but they also result in much more linear chain configurations and alignment of the imidazolium groups. The polymer structure is strongly affected as the concentration of alkyl groups is increased, and we find that the polymer architecture (alternating versus block copolymer) also has an important influence. Furthermore, these detailed observations are important for understanding the connection between the molecular design of imidazolium polymers and their emergent structural properties, which could lead to unique opportunities for creating polymer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗