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DOE OSTI2022

Exploring the Limits of Biological Complexity Amenable to Studies by Incoherent Neutron Spectroscopy

The wavelengths of neutrons available at neutron scattering facilities are comparable with intra- and inter-molecular distances, while their energies are comparable with molecular vibrational energies, making such neutrons highly suitable for studies of molecular-level dynamics. The unmistakable trend in neutron spectroscopy has been towards measurements of systems of greater complexity. Several decades of studies of dynamics using neutron scattering have witnessed a progression from measurements of solids to liquids to protein complexes and biomembranes, which may exhibit properties characteristic of both solids and liquids. Over the last two decades, the frontier of complexity amenable to neutron spectroscopy studies has reached the level of cells. Considering this a baseline for neutron spectroscopy of systems of the utmost biological complexity, we briefly review what has been learned to date from neutron scattering studies at the cellular level and then discuss in more detail the recent strides into neutron spectroscopy of tissues and whole multicellular organisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Active Learning for Rapid Targeted Synthesis of Compositionally Complex Alloys

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced human operator does significantly better than a novice but still struggles to consistently achieve precision when synthesis parameters are coupled. The time to optimize synthesis becomes a barrier to exploring scientifically and technologically exciting compositionally complex materials. This investigation demonstrates an active learning (AL) approach for optimizing physical vapor deposition synthesis of thin-film alloys with up to five principal elements. We compared AL-based on Gaussian process (GP) and random forest (RF) models. The best performing models were able to discover synthesis parameters for a target quinary alloy in 14 iterations. We also demonstrate the capability of these models to be used in transfer learning tasks. RF and GP models trained on lower dimensional systems (i.e., ternary, quarternary) show an immediate improvement in prediction accuracy compared to models trained only on quinary samples. Furthermore, samples that only share a few elements in common with the target composition can be used for model pre-training. We believe that such AL approaches can be widely adapted to significantly accelerate the exploration of compositionally complex materials.

Chemistry↗

DOE OSTI2023

Earth Abundant Oxidation Catalysts for Removal of Contaminants of Emerging Concern from Wastewater: Homogeneous Catalytic Screening of Monomeric Complexes

Twenty novel Mn, Fe, and Cu complexes of ethylene cross-bridged tetraazamacrocycles with potentially copolymerizable allyl and benzyl pendant arms were synthesized and characterized. Multiple X-ray crystal structures demonstrate the cis-folded pseudo-octahedral geometry forced by the rigidifying ethylene cross-bridge and show that two cis coordination cites are available for interaction with substrate and oxidant. The Cu complexes were used to determine kinetic stability under harsh acidic and high-temperature conditions, which revealed that the cyclam-based ligands provide superior stabilization with half-lives of many minutes or even hours in 5 M HCl at 50–90 °C. Cyclic voltammetry studies of the Fe and Mn complexes reveal reversible redox processes indicating stabilization of Fe 2+ /Fe 3+ and Mn 2+ /Mn 3+ /Mn 4+ oxidation states, indicating the likelihood of catalytic oxidation for these complexes. Finally, dye-bleaching experiments with methylene blue, methyl orange, and rhodamine B demonstrate efficient catalytic decolorization and allow selection of the most successful monomeric catalysts for copolymerization to produce future heterogeneous water purification materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Complex plant-derived organic aerosol as ice-nucleating particles – more than the sums of their parts?

Quantifying the impact of complex organic particles on the formation of ice crystals in clouds remains challenging, mostly due to the vast number of different sources ranging from sea spray to agricultural areas. In particular, there are many open questions regarding the ice nucleation properties of organic particles released from terrestrial sources such as decaying plant material. In this work, we present results from laboratory studies investigating the immersion freezing properties of individual organic compounds commonly found in plant tissue and complex organic aerosol particles from vegetated environments, without specifically investigating the contribution from biological particles, which may contribute to the overall ice nucleation efficiency observed at high temperatures. To characterize the ice nucleation properties of plant-related aerosol samples for temperatures between 242 and 267 K, we used the Aerosol Interaction and Dynamics in the Atmosphere (AIDA) cloud chamber and the Ice Nucleation SpEctrometer of the Karlsruhe Institute of Technology (INSEKT), which is a droplet freezing assay. Individual plant components (polysaccharides, lignin, soy and rice protein) were mostly less ice active, or similarly ice active, compared to microcrystalline cellulose, which has been suggested by recent studies to be a proxy for quantifying the primary cloud ice formation caused by particles originating from vegetation. In contrast, samples from ambient sources with a complex organic matter composition (agricultural soils and leaf litter) were either similarly ice active or up to 2 orders of magnitude more ice active than cellulose. Of all individual organic plant components, only carnauba wax (i.e., lipids) showed a similarly high ice nucleation activity as that of the samples from vegetated environments over a temperature range between 245 and 252 K. Hence, based on our experimental results, we suggest considering cellulose as being representative for the average ice nucleation activity of plant-derived particles, whereas lignin and plant proteins tend to provide a lower limit. In contrast, complex biogenic particles may exhibit ice nucleation activities which are up to 2 orders of magnitude higher than observed for cellulose, making ambient plant-derived particles a potentially important contributor to the population of ice-nucleating particles in the troposphere, even though major uncertainties regarding their transport to cloud altitude remain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Reduced Complexity Model Intercomparison Project Phase 1: introduction and evaluation of global-mean temperature response

Reduced-complexity climate models (RCMs) are critical in the policy and decision making space, and are directly used within multiple Intergovernmental Panel on Climate Change (IPCC) reports to complement the results of more comprehensive Earth system models. To date, evaluation of RCMs has been limited to a few independent studies. Here we introduce a systematic evaluation of RCMs in the form of the Reduced Complexity Model Intercomparison Project (RCMIP). We expect RCMIP will extend over multiple phases, with Phase 1 being the first. In Phase 1, we focus on the RCMs' global-mean temperature responses, comparing them to observations, exploring the extent to which they emulate more complex models and considering how the relationship between temperature and cumulative emissions of CO2 varies across the RCMs. Our work uses experiments which mirror those found in the Coupled Model Intercomparison Project (CMIP), which focuses on complex Earth system and atmosphere–ocean general circulation models. Using both scenario-based and idealised experiments, we examine RCMs' global-mean temperature response under a range of forcings. We find that the RCMs can all reproduce the approximately 1°C of warming since pre-industrial times, with varying representations of natural variability, volcanic eruptions and aerosols. We also find that RCMs can emulate the global-mean temperature response of CMIP models to within a root-mean-square error of 0.2°C over a range of experiments. Furthermore, we find that, for the Representative Concentration Pathway (RCP) and Shared Socioeconomic Pathway (SSP)-based scenario pairs that share the same IPCC Fifth Assessment Report (AR5)-consistent stratospheric-adjusted radiative forcing, the RCMs indicate higher effective radiative forcings for the SSP-based scenarios and correspondingly higher temperatures when run with the same climate settings. In our idealised setup of RCMs with a climate sensitivity of 3°C, the difference for the ssp585–rcp85 pair by 2100 is around 0.23°C(±0.12°C) due to a difference in effective radiative forcings between the two scenarios. Phase 1 demonstrates the utility of RCMIP's open-source infrastructure, paving the way for further phases of RCMIP to build on the research presented here and deepen our understanding of RCMs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Metal-Complex Inks for Lower Cost and Improved Passivation for Silicon Photovoltaic Metallization

This contribution introduces the silicon PV community to screen-printable metal-complex inks that potentially will reduce Ag usage in Si PV metallization to one-quarter and costs to one-third that of traditional particle-based pastes while also improving passivation. Metal-complex inks are formulated using a Tollen’s reaction to produce inks with a high percentage of diamminesilver (I) cations (22 wt %) in a solution of acetate and formate anions. When printed and dried, labile ammonia ligands evaporate, leaving behind silver cations which, when reduced by formate anions and acetic acid, plate out silver and silver acetate. When annealed to just 300 °C a dense metallic silver film forms with excellent conductivity, and adhesion to silicon. When compared to traditional particle-based screen-printing pastes, the metal-complex inks are much denser, have higher conductivity, use less Ag, and are a fraction of the cost. Importantly, the inks anneal from 90 – 450 °C allowing for improved passivation schemes compared with fired SiNx. This contribution highlights first experiments on the improved passivation of metallized poly-Si/SiO2 passivated contacts using metal-complex Ag inks.

Young, David L. (ORCID:0000000340970493)↗

DOE OSTI2026

The anaerobic fungus Caecomyces churrovis produces H 2 via a non-bifurcating NADH-dependent enzyme complex

ABSTRACT Hydrogenosomes are mitochondria-derived organelles that produce ATP and H 2 to support energy metabolism in anaerobic eukaryotes. H 2 production allows reoxidation of reduced cofactors generated during fermentative metabolism; however, the metabolic mechanisms for H 2 production in anaerobic eukaryotes remains incompletely understood. In particular, it remains unclear whether anaerobic fungi (AF) hydrogenosomes use a ferredoxin-dependent pathway or a distinct mechanism to regenerate NAD(P) + and link electron transfer to H 2 formation. Here, by combining genomic search, proteomic analysis, and enzymology, we reveal the molecular mechanism for H 2 production in the AF strain Caecomyces churrovis . Our enzyme assays on the organelle fraction of C. churrovis revealed the activity of H 2 :NAD + oxidoreductase but not pyruvate:ferredoxin oxidoreductase, which is usually linked to H 2 formation. We identified genes encoding [FeFe] hydrogenase (Hyd) and NADH dehydrogenase subunits E and F (NuoE, NuoF) in C. churrovis , and confirmed their expression in the isolated hydrogenosomal fractions by proteomic analysis. Combining the individually purified enzymes, we found Hyd and NuoEF proteins formed H 2 directly from NADH independently of ferredoxin, functioning as a non-bifurcating NADH-dependent enzyme rather than an electron-bifurcating enzyme. We identified homologs of hydrogenosomal NuoE, NuoF, and Hyd in many other AF, indicating this pathway is commonly shared among the AF. This work demonstrates the existence of a non-bifurcating NADH-dependent enzyme complex in eukaryotes. Moreover, this complex could potentially be exploited as a target for controlling AF H 2 production and altering fungal metabolism. IMPORTANCE H 2 production is a prominent feature of anaerobic energy metabolism, yet our understanding of eukaryotic mechanisms remains limited. Anaerobic fungi (AF) are key decomposers of lignocellulose and contribute to hydrogen flux in anaerobic environments. Although it has been more than 40 years since the H 2 production from AF was first reported, the molecular mechanism for hydrogenosomal H 2 production and redox balance remains unclear. We demonstrate that AF produce H 2 from NADH utilizing a non-bifurcating NADH-dependent enzyme complex rather than an electron-bifurcating, ferredoxin-dependent variant. We show that this enzyme complex is conserved across multiple AF lineages and thus demonstrate the occurrence of a non-bifurcating NADH-dependent enzyme in eukaryotes. This discovery expands our understanding of eukaryotic hydrogenosomal metabolism, reveals a previously unknown strategy for redox balancing, and highlights potential targets for manipulating H 2 production. These insights have broad implications for microbial energy metabolism, anaerobic ecosystems, and bioengineering of H 2 -producing systems.

Zhang, Bo [Department of Chemical Engineering, Uni↗

NASA NTRS1971

Large nebular complexes in the northern portion of the galaxy

Several northern complexes of ionized hydrogen, stars, and possibly nonthermal radio emission are known whose properties are similiar to those of the Gum nebula. Among the best known complexes are the Ori I and Ceph IV associations and IC 1795, IC 1805, and IC 1848. Each of these complexes contains an extended ring structure and requires more excitation than is available from the known early stars. The properties of these objects were examined and many of the properties of the Gum nebula are common to such galactic complexes.

Webster, W. J., Jr.↗

NASA NTRS1978

Configurations of base-pair complexes in solutions

A theoretical search for the most stable conformations (i.e., stacked or hydrogen bonded) of the base pairs A-U and G-C in water, CCl4, and CHCl3 solutions is presented. The calculations of free energies indicate a significant role of the solvent in determining the conformations of the base-pair complexes. The application of the continuum method yields preferred conformations in good agreement with experiment. Results of the calculations with this method emphasize the importance of both the electrostatic interactions between the two bases in a complex, and the dipolar interaction of the complex with the entire medium. In calculations with the solvation shell method, the last term, i.e., dipolar interaction of the complex with the entire medium, was added. With this modification the prediction of the solvation shell model agrees both with the continuum model and with experiment, i.e., in water the stacked conformation of the bases is preferred.

Egan, J. T.↗

NASA NTRS1982

Dynamic modeling of structures from measured complex modes

A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

Ibrahim, s. R.↗

NASA NTRS1982

Otoconial complexes as ion reservoirs in endolymph

Scintillation spectrometry was employed to examine the Ca-45(2+) uptake and exchange by otoconial complexes in the sensory region endolymph medium, and a comparison was made with bone mineral deposition. CaCl was injected intraperitoneally into 222 rats and blood samples were collected at set intervals during the subsequent 15 min-l mo life durations of the animals. The animals were eventually sacrificed and saccular and utricular otoconial complexes were microdissected while bone chips from the otic bone and femur were gathered by scraping. Ca-45 was present in the saccular otoconial complexes within 15 min of injection, an uptake similar to the bone deposition, while slower rates were observed with the utricular complexes. Utricular uptake, however, accelerated 5-6 hr postinjection, and total otoconial content was always lower than proportional bone absorption.

Ross, M. D.↗

NASA NTRS1983

Turbulence spectra in the noise source regions of the flow around complex surfaces

The complex turbulent flow around three complex surfaces was measured in detail with a hot wire. The measured data include extensive spatial surveys of the mean velocity and turbulence intensity and measurements of the turbulence spectra and scale length at many locations. The publication of the turbulence data is completed by reporting a summary of the turbulence spectra that were measured within the noise source locations of the flow. The results suggest some useful simplifications in modeling the very complex turbulent flow around complex surfaces for aeroacoustic predictive models. The turbulence spectra also show that noise data from scale models of moderate size can be accurately scaled up to full size.

Olsen, W. A.↗

NASA NTRS1985

Optical absorption from the high-velocity neutral hydrogen complex C in the spectrum of the RR Lyrae star BT Draconis

The detection of interstellar Na D absorption lines at a local standard of rest (LSR) velocity of -85 km/s is reported, together with tentative detections of further Na D lines at -133 km/s and -110 km/s, in the spectrum of the RR Lyrae star BT Draconis which lies toward the high-velocity neutral hydrogen complex C (LSR velocity around -115 km/s). This suggests an upper limit of 2.1 kpc on the distance to this high-velocity complex, and indicates that the complex has near-cosmic metallicity. This result strongly favors either a model in which complex C is formed by infalling material in the halo, which has originated in the Galactic disk, or one in which it is part of a large relatively local shell structure.

Songaila, A.↗

NASA NTRS1985

Dynamic Modeling of Structures from Measured Complex Modes

Ibrahim, S. R.↗

NASA NTRS1986

Provably conservative approximations to complex reliability models

Complex models can be the bases for derivation of provably conservative and optimistic reliability models that incorporate a reduced state space and fewer transitions; they accordingly possess solutions that are more cost-effective than those of the original complex models. Design space can thereby be extensively explored without incurring the expense of multiple complex model solutions. A conservative-optimistic pair of derived models produces a band that includes the solution to the complex model. Sensitivity analysis can be performed on this pair of models to determine those parameters of the original model that are most sensitive to change and therefore require further expense in obtaining tighter specifications.

Smotherman, M.↗

NASA NTRS1988

The design and implementation of the Technical Facilities Controller (TFC) for the Goldstone deep space communications complex

The Technical Facilities Controller is a microprocessor-based energy management system that is to be implemented in the Deep Space Network facilities. This system is used in conjunction with facilities equipment at each of the complexes in the operation and maintenance of air-conditioning equipment, power generation equipment, power distribution equipment, and other primary facilities equipment. The implementation of the Technical Facilities Controller was completed at the Goldstone Deep Space Communications Complex and is now operational. The installation completed at the Goldstone Complex is described and the utilization of the Technical Facilities Controller is evaluated. The findings will be used in the decision to implement a similar system at the overseas complexes at Canberra, Australia, and Madrid, Spain.

Killian, D. A.↗

NASA NTRS1987

The electronic spectra of mu-peroxodicobalt(III) complexes

Problems found in the determination of the electronic spectra of mu-peroxodicobalt(III) complexes are considered, and the common formation of different mu-peroxocomplexes upon oxygenation of Co(II)-ligand solutions is discussed. Three classes of spectra have been identified: (1) planar single bridged complexes; (2) nonplanar single-bridged complexes with a dihedral angle near 145 deg; and (3) dibridged mu-OH(-),O2(2-) complexes with a dihedral angle near 60 deg. All of the peroxide ligand-to-metal charge-transfer spectra are found to be consistent with a simple model that assumes a sinusoidal dependence of pi-asterisk O2(2-) energies and sigma-overlaps upon the dihedral angle.

Miskowski, Vincent M.↗

NASA NTRS1990

Developing a framework for qualitative engineering: Research in design and analysis of complex structural systems

The research is focused on automating the evaluation of complex structural systems, whether for the design of a new system or the analysis of an existing one, by developing new structural analysis techniques based on qualitative reasoning. The problem is to identify and better understand: (1) the requirements for the automation of design, and (2) the qualitative reasoning associated with the conceptual development of a complex system. The long-term objective is to develop an integrated design-risk assessment environment for the evaluation of complex structural systems. The scope of this short presentation is to describe the design and cognition components of the research. Design has received special attention in cognitive science because it is now identified as a problem solving activity that is different from other information processing tasks (1). Before an attempt can be made to automate design, a thorough understanding of the underlying design theory and methodology is needed, since the design process is, in many cases, multi-disciplinary, complex in size and motivation, and uses various reasoning processes involving different kinds of knowledge in ways which vary from one context to another. The objective is to unify all the various types of knowledge under one framework of cognition. This presentation focuses on the cognitive science framework that we are using to represent the knowledge aspects associated with the human mind's abstraction abilities and how we apply it to the engineering knowledge and engineering reasoning in design.

Franck, Bruno M.↗