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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Crystal structure and thermodynamic dissection of chitin oligosaccharide binding to the LysM module of chitinase-A from Pteris ryukyuensis

Highlights: • Crystal structure of a LysM module from Pteris ryukyuensis chitinase-A (PrLysM2) was determined at a resolution of 1.8 Å. • LysM module recognizes chitin oligosaccharides in a shallow groove on the molecule. • Thermodynamic dissection of the binding energetics of (GlcNAc){sub 6} to PrLysM2 was carried out. • The binding site comprises of five sugar-binding subsites. We determined the crystal structure of a LysM module from Pteris ryukyuensis chitinase-A (PrLysM2) at a resolution of 1.8 Å. Structural and binding analysis of PrLysM2 indicated that this module recognizes chitin oligosaccharides in a shallow groove comprised of five sugar-binding subsites on one side of the molecule. The free energy changes (ΔG{sub r}°) for binding of (GlcNAc){sub 6}, (GlcNAc){sub 5}, and (GlcNAc){sub 4} to PrLysM2 were determined to be −5.4, −5,4 and −4.6 kcal mol{sup −1}, respectively, by ITC. Thermodynamic dissection of the binding energetics of (GlcNAc){sub 6} revealed that the driving force is the enthalpy change (ΔH{sub r}° = −11.7 ± 0.2 kcal/mol) and the solvation entropy change (−TΔS{sub solv}° = −5.9 ± 0.6 kcal/mol). This is the first description of thermodynamic signatures of a chitin oligosaccharide binding to a LysM module.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Assessing the Performance of a Physically-Based Soil Moisture Module Integrated within the Soil and Water Assessment Tool

A Richards equation-based soil moisture module was developed and integrated within the Soil and Water Assessment Tool (SWAT). Four years of daily soil moisture measurements from 10 monitoring stations at three depths (i.e., 5, 10, and 50 cm) in the Choptank River watershed, Maryland, were used to test the module performance. Results show that, as compared with the original SWAT soil moisture module, the Richards-equation-based soil moisture module improved R2 from 0.12 to 0.45 and reduced soil moisture simulation bias from -0.10 to -0.02, averaged across the 10 stations at soil surface layer (i.e., 5 cm depth). Noticeable improvements were also observed for deeper soil layers, and for both dry and wet periods. Notably, the soil moisture coupling strength between different soil layers was substantially improved with the new module. The enhanced SWAT model is expected to better inform soil water and irrigation management.

land surface processes, soil water, modelling↗
DOE OSTI2021

First ITER CS module test results

The ITER Central Solenoid (CS) is under fabrication by the US ITER organization and its subcontractors. US ITER will supply seven modules to ITER IO, six of which will be assembled in a stack that forms the ITER Central Solenoid, with one as a spare. The first module fabrication has been completed by General Atomics (GA) at their facility and has begun testing including high voltage testing, Paschen testing in the vacuum and then testing at 4.5 K and up to 40 kA in order to demonstrate compliance of the coil to ITER requirements. In the paper we present the Test Plan and results of the CS Module performance tests, especially at 40 kA current. Herein, AC losses, joint resistances and hydraulic characteristics of the coil are all measured. Displacements of the coil height and hoop strain of the CS Module are also measured to verify structural and mechanical characteristics of the coil along with cooldown shrinkage of the coil. This information is used for verification of the stack behavior of CS in ITER operation. The test results and preliminary analyses results are presented, compared to expectations, and discussed. All measured parameters suggest that the CS module will perform well in ITER machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Extraordinarily large permittivity modulation in zinc oxide for dynamic nanophotonics

The dielectric permittivity of a material encapsulates the essential physics of light-matter interaction into the material's local response to optical excitation. Photo-induced modulation of the permittivity can enable an unprecedented level of control over the phase, amplitude, and polarization of light. Therefore, the detailed dynamic characterization of technology-relevant materials with substantially tunable optical properties and fast response times is a crucial step to realize tunable optical devices. This work reports on the extraordinarily large permittivity changes in zinc oxide thin films (up to similar to 3.6 relative change in the real part of the dielectric permittivity at 1600 nm wavelength) induced by optically generated free carriers. We demonstrate broadband reflectance modulation up to 70% in metal-backed oxide mirrors at the telecommunication wavelengths, with picosecond-scale relaxation times. The epsilon near zero points of the films can be dynamically shifted from 8.5 mm to 1.6 mm by controlling the pump fluence. Additionally, the modulation can be selectively enhanced at specific wavelengths employing metal-backed zinc oxide disks while maintaining picosecond-scale switching times. This work provides insights into the free-carrier assisted permittivity modulation in zinc oxide and could enable the realization of novel dynamic devices for beam-steering, polarizers, and spatial light modulators.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Durability of ionomer encapsulants in photovoltaic modules

Ethylene vinyl acetate (EVA) has for decades been the preferred material for photovoltaic (PV) module encapsulation. However, while it is relatively inexpensive and initially adheres well to module components, EVA discolors with age and - as interfacial adhesion degrades - becomes susceptible to delamination, ultimately resulting in reduced module efficiency and shortened service lifetimes. As potential replacements for EVA, ionomer thermoplastic materials cure faster, are more resistant to discoloration and potential induced degradation, and do not evolve corrosive acetic acid, making them compatible with new device materials such as perovskites. Since there is limited information on ionomer durability for PV module applications, a series of field and accelerated laboratory aging studies were conducted to assess ionomer interface stability in the presence of terrestrial environmental stressors. It is shown that adhesion to the glass and cell interfaces of PV modules is inferior to EVA, both before and after aging, rendering ionomers particularly susceptible to delamination after short timeframes. Potential solutions to improve ionomer adhesion are discussed.

14 SOLAR ENERGY↗
DOE OSTI2023

Confinement of 1D Chain and 2D Layered CuI Modules in K-INA-R Frameworks via Coordination Assembly: Structure Regulation and Semiconductivity Tuning

Herein, we present a new series of CuI-based hybrid materials with tunable structures and semiconducting properties. Furthermore, the CuI inorganic modules can be tailored into a one-dimensional (1D) chain and two-dimensional (2D) layer and confined/stabilized in coordination frameworks of potassium isonicotinic acid (HINA) and its derivatives (HINA-R, R = OH, NO 2 , and COOH). The resulting CuI-based hybrid materials exhibit interesting semiconducting behaviors associated with the dimensionality of the inorganic module; for instance, the structures containing the 2D-CuI module demonstrate significantly enhanced photoconductivity with a maximum increase of five orders of magnitude compared to that of the structures containing the 1D-CuI module. They also represent the first CuI-bearing hybrid chemiresistive gas sensors for NO 2 with boosted sensing performance and sensitivity at multiple orders of magnitude over that of the pristine CuI. Particularly, the sensing ability of CuI-K-INA containing both 1D- and 2D-CuI modules is comparable to those of the best NO 2 chemiresistors reported thus far.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities

γ-Aminobutyric acid type A (GABA A ) receptors are pentameric ligand-gated ion channels abundant in the central nervous system and are prolific drug targets for treating anxiety, sleep disorders and epilepsy. Diverse small molecules exert a spectrum of effects on γ-aminobutyric acid type A (GABA A ) receptors by acting at the classical benzodiazepine site. They can potentiate the response to GABA, attenuate channel activity, or counteract modulation by other ligands. Structural mechanisms underlying the actions of these drugs are not fully understood. Here we present two high-resolution structures of GABA A receptors in complex with zolpidem, a positive allosteric modulator and heavily prescribed hypnotic, and DMCM, a negative allosteric modulator with convulsant and anxiogenic properties. These two drugs share the extracellular benzodiazepine site at the α/γ subunit interface and two transmembrane sites at β/α interfaces. Structural analyses reveal a basis for the subtype selectivity of zolpidem that underlies its clinical success. Molecular dynamics simulations provide insight into how DMCM switches from a negative to a positive modulator as a function of binding site occupancy. Together, these findings expand our understanding of how GABA A receptor allosteric modulators acting through a common site can have diverging activities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Sub-1 Volt and high-bandwidth visible to near-infrared electro-optic modulators

Abstract Integrated electro-optic (EO) modulators are fundamental photonics components with utility in domains ranging from digital communications to quantum information processing. At telecommunication wavelengths, thin-film lithium niobate modulators exhibit state-of-the-art performance in voltage-length product ( V π L ), optical loss, and EO bandwidth. However, applications in optical imaging, optogenetics, and quantum science generally require devices operating in the visible-to-near-infrared (VNIR) wavelength range. Here, we realize VNIR amplitude and phase modulators featuring V π L ’s of sub-1 V ⋅ cm, low optical loss, and high bandwidth EO response. Our Mach-Zehnder modulators exhibit a V π L as low as 0.55 V ⋅ cm at 738 nm, on-chip optical loss of ~0.7 dB/cm, and EO bandwidths in excess of 35 GHz. Furthermore, we highlight the opportunities these high-performance modulators offer by demonstrating integrated EO frequency combs operating at VNIR wavelengths, with over 50 lines and tunable spacing, and frequency shifting of pulsed light beyond its intrinsic bandwidth (up to 7x Fourier limit) by an EO shearing method.

42 ENGINEERING↗
DOE OSTI2025

Cooper-pair density modulation state in an iron-based superconductor

Superconducting (SC) states that break space-group symmetries of the underlying crystal can exhibit nontrivial spatial modulation of the order parameter. Previously, such states were intimately associated with the breaking of translational symmetry, resulting in the density-wave orders, with wavelengths spanning several unit cells. However, a related basic concept has long been overlooked: when only intra-unit-cell symmetries of the space group are broken, the SC states can show a distinct type of nontrivial modulation preserving long-range lattice translation. Here, in this study, we refer to this new concept as the pair density modulation (PDM) and report the first observation of a PDM state in exfoliated thin flakes of the iron-based superconductor FeTe 0.55 Se 0.45 . Using scanning tunnelling microscopy (STM), we discover robust SC gap modulation with the wavelength corresponding to the lattice periodicity and the amplitude exceeding 30% of the gap average. Notably, we find that the observed modulation originates from the large difference in SC gaps on the two nominally equivalent iron sublattices. The experimental findings, backed up by model calculations, suggest that, in contrast to the density-wave orders, the PDM state is driven by the interplay of sublattice symmetry breaking and a peculiar nematic distortion specific to the thin flakes. Our results establish new frontiers for exploring the intertwined orders in strong-correlated electronic systems and open a new chapter for iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structure of the pre-mRNA leakage 39-kDa protein reveals a single domain of integrated zf-C3HC and Rsm1 modules

In Saccharomyces cerevisiae, the pre-mRNA leakage 39-kDa protein (ScPml39) was reported to retain unspliced pre-mRNA prior to export through nuclear pore complexes (NPCs). Pml39 homologs outside the Saccharomycetaceae family are currently unknown, and mechanistic insight into Pml39 function is lacking. Here we determined the crystal structure of ScPml39 at 2.5 Å resolution to facilitate the discovery of orthologs beyond Saccharomycetaceae, e.g. in Schizosaccharomyces pombe or human. The crystal structure revealed integrated zf-C3HC and Rsm1 modules, which are tightly associated through a hydrophobic interface to form a single domain. Both zf-C3HC and Rsm1 modules belong to the Zn-containing BIR (Baculovirus IAP repeat)-like super family, with key residues of the canonical BIR domain being conserved. Features unique to the Pml39 modules refer to the spacing between the Zn-coordinating residues, giving rise to a substantially tilted helix αC in the zf-C3HC and Rsm1 modules, and an extra helix αAB' in the Rsm1 module. Conservation of key residues responsible for its distinct features identifies S. pombe Rsm1 and Homo sapiens NIPA/ZC3HC1 as structural orthologs of ScPml39. Based on the recent functional characterization of NIPA/ZC3HC1 as a scaffold protein that stabilizes the nuclear basket of the NPC, our data suggest an analogous function of ScPml39 in S. cerevisiae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Molecular mechanism and structural basis of small-molecule modulation of the gating of acid-sensing ion channel 1

Acid-sensing ion channels (ASICs) are proton-gated cation channels critical for neuronal functions. Studies of ASIC1, a major ASIC isoform and proton sensor, have identified acidic pocket, an extracellular region enriched in acidic residues, as a key participant in channel gating. While binding to this region by the venom peptide psalmotoxin modulates channel gating, molecular and structural mechanisms of ASIC gating modulation by small molecules are poorly understood. Here, combining functional, crystallographic, computational and mutational approaches, we show that two structurally distinct small molecules potently and allosterically inhibit channel activation and desensitization by binding at the acidic pocket and stabilizing the closed state of rat/chicken ASIC1. Our work identifies a previously unidentified binding site, elucidates a molecular mechanism of small molecule modulation of ASIC gating, and demonstrates directly the structural basis of such modulation, providing mechanistic and structural insight into ASIC gating, modulation and therapeutic targeting.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Destructive reverse bias pinning in perovskite/silicon tandem solar modules caused by perovskite hysteresis under dynamic shading

In this work, we demonstrate how perovskite hysteresis can result in permanent reductions in power output in perovskite/silicon tandem modules—including irreversible hotspot-induced damage—from only brief periods of shading. We show that reverse bias events in which a perovskite cell is biased above a threshold voltage—which in this work we find to be as low as –1.1 V—produces a temporary reduction in power output that is of sufficient magnitude to keep the cell pinned in reverse bias after the shading event ends. As a hysteretic phenomena, this crucial failure mode may be overlooked by static models of perovskite-based solar cells. Higher reverse bias voltages exacerbate the temporary reduction in short-circuit photocurrent, which is also sensitive to the level of illumination under reverse bias. Numerical device modelling demonstrates that this effect is consistent with our understanding of perovskite hysteresis as a consequence of mobile ion-electron coupling controlling rates of non-radiative recombination over time. Measurements of the dynamic response of single-junction perovskite cells are extrapolated to two-terminal and four-terminal perovskite/silicon tandem module modelling. We validate these models with measurements from an equivalent electronic circuit that represents a two-terminal perovskite–silicon tandem mini module. Two module-level solutions are discussed that address this issue, which includes increasing the number of bypass diodes and choosing better suited silicon bottom cells with higher shunter resistance in two-terminal tandem modules.

14 SOLAR ENERGY↗
DOE OSTI2020

Modulation of crystal growth and structure within cerium-based metal–organic frameworks

The intriguing catalytic properties of cerium-based materials have motivated the development of Ce-based metal–organic frameworks (MOFs). However, the controlled crystallization of Ce MOFs remains nascent due to complications with the high reduction potential of Ce 4+ species. Modulators offer a route in other well-studied coordination networks to slow down crystallization processes to allow for corrective, uniform crystal growth. Herein, we report an investigation of modulator identity and concentration on the synthesis of a Ce-UiO-type MOF with 2,6-naphthalenedicarboxylic acid (NDC) as a linker. At low concentrations using both benzoic acid and trifluoroacetic acid, we observed a mononuclear Ce 3+ MOF (NU-350) through single-crystal X-ray diffraction studies. Higher modulator concentrations yielded pure-phase Ce-UiO-NDC, with uniform particle sizes observed with utilizing benzoic acid as a modulator. Moreover, we demonstrated the transferability of this synthesis through the pure-phase synthesis of Ce-UiO-66 with benzoic acid as a modulator. High-resolution transmission electron microscopy showed a single crystalline domain within Ce-UiO-NDC.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Low-loss and energy efficient modulation in silicon photonic waveguides by adiabatic elimination scheme

High-speed Silicon Photonics calls for solutions providing a small footprint, high density, and minimum crosstalk, as exemplified by the recent development of integrated optical modulators. Yet, the performances of such modulators are hindered by intrinsic material losses, which results in low energy efficiency. Using the concept of Adiabatic Elimination, here, we introduce a scheme allowing for the low-loss modulation in densely packed waveguides. Our system is composed of two waveguides, whose coupling is mediated by an intermediate third waveguide. The signal is carried by the two outer modes, while the active control of their coupling is achieved via the intermediate dark mode. The modulation is performed by the manipulation of the central-waveguide mode index, leaving the signal-carrying waveguides unaffected by the loss. We discuss how Adiabatic Elimination provides a solution for mitigating signal losses and designing relatively compact, broadband, and energy-efficient integrated optical modulators.

14 SOLAR ENERGY↗
DOE OSTI2018

Observation of multipath effects in the detection of RF-modulated x-rays

As part of the Air Force Research Laboratory’s ongoing research in particle accelerators and beams, we recently began investigating the interaction of RF-modulated x-ray beams with RF structures. Additionally, these bremsstrahlung x-rays, produced using an S-band RF electron linac and tungsten foil, were able to drive RF signals at the linac frequency and its integer harmonics in an S-band waveguide. This was interpreted as a result of secondary electron production inside the waveguide by the modulated x-ray beam and implied that the primary electron beam RF modulation was preserved, to at least some degree, through both the processes of x-ray and secondary electron production. The strength of these signals induced on the waveguide varied as the distance of the waveguide from the tungsten foil changed, with the nature of these changes suggesting the existence of an interference process resulting from multipath propagation of the modulated x-rays. Here, we report on our initial attempt to verify this multipath propagation by altering the configuration of shielding and reflective masses in the environment of the waveguide. Finally, these measurements support the existence of a multipath propagation effect and further indicate that the RF modulation of the x-rays is preserved as they undergo scattering events inside the accelerator vault.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Row spacing as a controller of solar module temperature and power output in solar farms

We report that when the temperature of solar photovoltaic modules rises, efficiency drops and module degradation accelerates. The spatial arrangement of solar modules can affect convective cooling and, consequently, module temperatures. However, the impact of row spacing on convective cooling in realistic solar farms has not yet been studied. Here, we develop six solar farm arrangements consisting of a fixed number of rows with varying streamwise row spacing. We model the flow and heat transfer of each solar farm using high-resolution large-eddy simulations. Results indicate that increasing row spacing can enhance convective cooling by 14.8%, which reduces module temperature by 6.6 °C and increases power output by 4.0% on average.

14 SOLAR ENERGY↗
DOE OSTI2023

Structural modulation and spin glassiness upon oxidation in oxygen storage material LnFeMnO 4+x for Ln = Y, Lu, and Yb

The mixed valence multiferroic LnFe 2+ Fe 3+ O 4 (where Ln = Y, Lu, and Yb) can reversibly uptake oxygen into its lattice, which is evidenced by a crystallographic phase transition along with the appearance of structural modulations. In this study, we show that the Mn-substituted version of this multiferroic can also be readily oxidized to LnFe 3+ Mn 3+ O 4.5 revealing similar oxygen storage behavior. Through neutron, electron, and synchrotron x-ray diffraction studies, we observe a structural modulation that we attribute to a displacement wave in the fully oxidized compound. This wave exhibits commensurability with a wavevector q = (-2/7, 1/7, 0). Bond valence summation analysis of plausible interstitial oxygen positions suggests that oxygen insertion likely occurs at the middle of the Fe/Mn–O bipyramid layers. The structural modulation of LnFeMnO 4.5 is two-dimensional, propagates along the ab-plane, and is highly symmetric as 12 identical modulation vectors are observed in the diffraction patterns. The nature of the lanthanide, Ln 3+ , does not seem to influence such modulations since we observe identical satellite reflections for all three samples of Ln = Y, Lu, and Yb. Both LnFeMnO 4 and LnFeMnO 4.5 display spin glassy behavior with 2D short-range magnetic ordering being observed in LnFeMnO 4 . Analysis of the neutron diffraction data reveals a correlation length of ~10 nm. Upon oxidation to LnFeMnO 4.5 , the short-range magnetic order is significantly suppressed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Simulation of an electro-optic modulator based on the quantum-confined Stark effect in a two-layer InAlGaAs rib waveguide on an InP substrate

An electro-optic Mach – Zehnder modulator based on the quantum-confinement Stark effect in layered multiple-quantum-well InAlGaAs structures on InP substrate is numerically simulated. The novelty of the modulator design is the use of a two-layer rib optical waveguides, which provide technologically efficient (loss of 1.5 dB per element) coupling of the modulator with optical fibre. It is shown that, changing the electrode width and the distance between two waveguides in two Mach – Zehnder interferometer arms, one can match the impedance of the modulator with an external 50-Ω load and the velocities of microwave and optical waves in the modulator. The results of the study can be used in integrated optics, optical communication, and radiophotonics devices. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗