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At least 145 records · Page 8

Using Domain Insertion to Create Sulfite Reductases That Present Chemical-Dependent Activities

Domain insertion can be used to create oxidoreductases whose activities are dependent upon analyte binding. To date, most domain insertion studies have targeted relatively small oxidoreductases of known structure, so it remains unclear how to apply this protein engineering approach to large hetero-oligomeric proteins that require dynamic conformational changes for catalysis. To address this question, we studied the effects of peptide and domain insertions on the activity of NADPH-dependent sulfite reductase (SiR) from Escherichia coli, a dodecameric oxidoreductase containing four hemoprotein and eight flavoprotein subunits. SiR mutational tolerance was first evaluated using systematic octapeptide insertion and a cellular selection, which identified regions across the hemoprotein structure that retain parent-like activity following insertion. When a ligand-binding domain was inserted at backbone locations tolerant to peptide insertion, including sites proximal and distal from the intersubunit interfaces, ∼90% retained catalytic activity, and >50% presented activity that is regulated by an endocrine disruptor. With one domain insertion variant, the conditional production of sulfide could be monitored electrochemically from cells using a bioelectrochemical reactor. These results show how systematic peptide insertion can be used to inform domain insertion in a large heterooligomeric protein complex, and they illustrate how SiR can be engineered to convert chemical information in the environment into a redox-active metabolite that diffuses across the cell membrane.

bacteria↗

A Tale of Two Catchments: Causality Analysis and Isotope Systematics Reveal Mountainous Watershed Traits That Regulate the Retention and Release of Nitrogen

Abstract Mountainous watersheds are characterized by variability in functional traits, including vegetation, topography, geology, and geomorphology, which determine nitrogen (N) retention, and release. Coal Creek and East River are two contrasting catchments within the Upper Colorado River Basin that differ markedly in total nitrate (NO 3 − ) export. The East River has a diverse vegetation cover, and sinuous floodplains, and is underlain by N‐rich marine shale. At 0.21 ± 0.14 kg ha −1 yr −1 , the East River exports ∼3.5 times more NO 3 − relative to the conifer‐dominated Coal Creek (0.06 ± 0.02 kg ha −1 yr −1 ). While this can partly be explained by the larger size of the East River, the distinct watershed traits of these two catchments imply different mechanisms controlling the aggregate N‐export signal. A causality analysis shows physical and biogenic processes were critical in determining NO 3 − export from the East River catchment. Stable isotope ratios of NO 3 − (δ 15 N NO3 and δ 18 O NO3 ) show the East River catchment is a strong hotspot for biogeochemical processing of NO 3 − at the hillslope soil‐saprolite. By contrast, the conifer‐dominated Coal Creek retained nearly all atmospherically deposited NO 3 − , and its export was controlled by catchment hydrological traits (i.e., snowmelt periods and water table depth). The conservative N‐cycle within Coal Creek is likely due to the abundance of conifer trees, and smaller riparian regions, retaining more NO 3 − overall and reduced processing prior to export. This study highlights the value of integrating isotope systematics to link watershed functional traits to mechanisms of watershed element retention and release.

54 ENVIRONMENTAL SCIENCES↗

Using Machine Learning to Generate a GISS ModelE Calibrated Physics Ensemble (CPE)

A neural network (NN) surrogate of the NASA GISS ModelE atmosphere (version E3) is trained on a perturbed parameter ensemble (PPE) spanning 45 physics parameters and 36 outputs. The NN is leveraged in a Markov Chain Monte Carlo (MCMC) Bayesian parameter inference framework to generate a second posterior constrained ensemble coined a “calibrated physics ensemble,” or CPE. The CPE members are characterized by diverse parameter combinations and are, by definition, close to top-of-atmosphere radiative balance, and must broadly agree with numerous hydrologic, energy cycle and radiative forcing metrics simultaneously. Global observations of numerous cloud, environment, and radiation properties (provided by global satellite products) are crucial for CPE generation. The inference framework explicitly accounts for discrepancies (or biases) in satellite products during CPE generation. We demonstrate that product discrepancies strongly impact calibration of important model parameter settings (e.g., convective plume entrainment rates; fall speed for cloud ice). Structural improvements new to E3 are retained across CPE members (e.g., stratocumulus simulation). Notably, the framework improved the simulation of shallow cumulus and Amazon rainfall while not degrading radiation fields, an upgrade that neither default parameters nor Latin Hypercube parameter searching achieved. Analyses of the initial PPE suggested several parameters were unimportant for output variation. However, many “unimportant” parameters were needed for CPE generation, a result that brings to the forefront how parameter importance should be determined in PPEs. From the CPE, two diverse 45-dimensional parameter configurations are retained to generate radiatively-balanced, auto-tuned atmospheres that were used in two E3 submissions to CMIP6.

54 ENVIRONMENTAL SCIENCES↗

Small molecule BLVRB redox inhibitor promotes megakaryocytopoiesis and stress thrombopoiesis in vivo

Biliverdin IXβ reductase (BLVRB) is an NADPH-dependent enzyme previously implicated in a redox-regulated mechanism of thrombopoiesis distinct from the thrombopoietin (TPO)/c-MPL axis. Here, we apply computational modeling to inform molecule design, followed by de novo syntheses and screening of unique small molecules retaining the capacity for selective BLVRB inhibition as a novel platelet-enhancing strategy. Two distinct classes of molecules are identified, and NMR spectroscopy and co-crystallization studies confirm binding modes within the BLVRB active site and ring stacking between the nicotinamide moiety of the NADP+ cofactor. A diazabicyclo derivative displaying minimal off-target promiscuity and excellent bioavailability characteristics promotes megakaryocyte speciation in biphenotypic (erythro/megakaryocyte) cellular models and synergizes with TPO-dependent megakaryocyte formation in hematopoietic stem cells. Upon oral delivery into mice, this inhibitor expands platelet recovery in stress thrombopoietic models with no adverse effects. In this work, we identify and validate a cellular redox inhibitor retaining the potential to selectively promote megakaryocytopoiesis and enhance stress-associated platelet formation in vivo distinct from TPO receptor agonists.

36 MATERIALS SCIENCE↗

Multifunctional entinostat enhances the mechanical robustness and efficiency of flexible perovskite solar cells and minimodules

Flexible perovskite solar cells (F-PSCs), prized for their nature of soft and high power-weight compatibility, have attracted intensive attention. However, inferior buried perovskite-substrate interfaces due to low interfacial adhesion between perovskites and substrates and large deformation of flexible substrates have greatly limited the performance of F-PSCs. Here, we add organic molecule Entinostat (ET) into hole extraction material Poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine] (PTAA) to enhance the adhesion at the perovskite/substrate interface using the interactions of ET with perovskites, PTAA and indium tin oxide (ITO) through its multiple function groups. Meanwhile, ET added into perovskites reduces the voids at the bottom perovskite film, due to its capability to tune the crystallization of perovskites by forming adduct with lead. Consequently, the inverted small area F-PSCs achieved an efficiency of 23.4%. The flexible perovskite minimodule with an area of 9 cm 2 achieved an aperture efficiency of ~19.0% certified by National Renewable Energy Laboratory. Furthermore, the optimized unencapsulated flexible minimodule retained 84% of the initial efficiency after 5000 bending cycles and retained 90% of the initial PCE (T90) after light soaking for >750 hours.

14 SOLAR ENERGY↗

A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Abstract Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Integrative Quantitative-Phase and Airy Light-Sheet Imaging

Light-sheet microscopy enables considerable speed and phototoxicity gains, while quantitative-phase imaging confers label-free organelle recognition and metabolic information that are inaccessible by conventional methods. We report the fusion of these two modalities onto a standard inverted microscope that retains compatibility with microfluidics. We describe the utilization of an accelerating Airy-beam light-sheet yielding identical imaging areas with interferometry, and an application in unmasking the effects of cellular noise on metabolic compartmentalization.

Biological sciences, Biological techniques, Micros↗

Transport of polymer-coated metal–organic framework nanoparticles in porous media

Abstract Injecting fluids into deep underground geologic structures is a critical component to development of long-term strategies for managing greenhouse gas emissions and facilitating energy extraction operations. Recently, we reported that metal–organic frameworks are low-frequency, absorptive-acoustic metamaterial that may be injected into the subsurface to enhance geophysical monitoring tools used to track fluids and map complex structures. A key requirement for this nanotechnology deployment is transportability through porous geologic media without being retained by mineral-fluid interfaces. We used flow-through column studies to estimate transport and retention properties of five different polymer-coated MIL-101(Cr) nanoparticles (NP) in siliceous porous media. When negatively charged polystyrene sulfonate coated nanoparticles (NP-PSS-70K) were transported in 1 M NaCl, only about 8.4% of nanoparticles were retained in the column. Nanoparticles coated with polyethylenimine (NP-PD1) exhibited significant retention (> 50%), emphasizing the importance of complex nanoparticle-fluid-rock interactions for successful use of nanofluid technologies in the subsurface. Nanoparticle transport experiments revealed that nanoparticle surface characteristics play a critical role in nanoparticle colloidal stability and as well the transport.

58 GEOSCIENCES↗

Sample changers for direct geometry neutron chopper spectrometers

The advent of higher flux neutron sources has made the use of sample changers appropriate across the instrument suites at neutron scattering facilities. We examine the efficiency, design, and operation of two sample changers used at the thermal chopper spectrometers at the Spallation Neutron Source. We also present case studies of sample holders designed to accommodate multiple single crystal or powder samples for the Cold Neutron Chopper Spectrometer at the Spallation Neutron Source. [This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).]

Stone, Matthew B. [Oak Ridge National Laboratory (↗

Strong, thermo-reversible salogels with boronate ester bonds as thermal energy storage materials

Inorganic salt hydrates are promising phase change materials (PCMs) but suffer from low viscosity at temperatures above their melting point resulting in leakage problems during thermal storage applications. To achieve shape stabilization of one type of molten inorganic PCM – calcium nitrate tetrahydrate (CNH) – this work explored gelation of polyvinyl alcohol (PVA) in this solvent and the effect of dynamic boronate ester bonds on salogel strength. The occurrence of gelation of PVA in molten CNH but not in water is rationalized by the extremely high salt content and scarcity of hydration water in CNH, enabling intermolecular hydrogen bonding between PVA chains. While neat PVA salogels in CNH were weak, with a gel-to-sol transition temperature (T gel ) below room temperature, the addition of small amounts of borax (<~0.3 wt%) introduced dynamic covalent crosslinks and yielded salogels with T gel tunable over a wide temperature range from 7 to 70 °C. Here, the PVA/borax salogels were about one order of magnitude stronger than their well-known PVA/borax hydrogel counterparts, and, unlike PVA/borax hydrogels, were capable of retaining their shape and preventing leakage of molten CNH. Moreover, the salogels exhibited reversible and repeatable temperature-triggered gel-to-sol transitions and the ability to self-heal. The low polymer and crosslinker concentration also ensured that more than 95% of the heat of fusion of neat CNH was maintained in the salogels and was retained after twenty cycles of melting and crystallization, demonstrating the robust nature of these energy storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Controlled lithium stripping enables a stable interface for long-cycling anode-free solid-state batteries

Anode-free solid-state batteries (AFSSBs) are a promising route toward achieving high energy density. In these cells, the anode contains no pre-stored lithium (Li). Instead, the entire Li inventory originates from the cathode and is freshly deposited onto a bare current collector during charging. However, achieving uniform and defect-free Li plating on this bare current collector remains a major challenge, often resulting in low Li plating/stripping efficiency and rapid capacity decay. Here, for the first time, operando neutron imaging is employed to visualize Li plating/stripping behavior in an anode-free full cell with LiNi0.82Mn0.07Co0.11O2 (NMC) as the cathode. Operando measurements reveal that complete stripping of Li leaves isolated Li residues on the current collector, which degrades the interfacial contact between the current collector and the solid-state electrolyte. To mitigate this interfacial issue and promote more uniform Li deposition, we implement a discharge-cutoff-voltage strategy that intentionally retains a thin residual Li layer after stripping. This preserved Li-containing interfacial reservoir not only improves interfacial contact but also serves as an in situ formed seed layer that enables more homogeneous subsequent Li plating. As a result, the optimized anode-free cell with limited stripping depth exhibits excellent long-term cycling stability, maintaining a discharge capacity of 112.1 mAh g−1 with a capacity retention of 80.6% and an average coulombic efficiency of approximately 99.9% after 500 cycles at 0.25 C. In contrast, the cell with a conventional discharge cutoff voltage of 2.8 V exhibits rapid capacity decay, retaining only 59.7 mAh g−1 after 50 cycles with a capacity retention of 40.7%. This work demonstrates that limiting deep stripping to preserve a thin Li-containing interfacial layer can effectively improve the cycling stability of sulfide-based AFSSBs.

Wang, Jiwei [Northeastern University, Boston]↗

Second Generation Readout For Large Format Photon Counting Microwave Kinetic Inductance Detectors

We present the development of a second generation digital readout system for photon counting microwave kinetic inductance detector (MKID) arrays operating in the optical and near-infrared wavelength bands. Our system retains much of the core signal processing architecture from the first generation system but with a significantly higher bandwidth, enabling the readout of kilopixel MKID arrays. Each set of readout boards is capable of reading out 1024 MKID pixels multiplexed over 2 GHz of bandwidth; two such units can be placed in parallel to read out a full 2048 pixel microwave feedline over a 4 GHz–8 GHz band. As in the first generation readout, our system is capable of identifying, analyzing, and recording photon detection events in real time with a time resolution of order a few microseconds. Here, we describe the hardware and firmware, and present an analysis of the noise properties of the system. We also present a novel algorithm for efficiently suppressing IQ mixer sidebands to below −30 dBc.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Testing the conservative character of particle simulations: I. Canonical and noncanonical guiding center model in Boozer coordinates

The guiding center (GC) Lagrangian in Boozer coordinates for toroidally confined plasmas can be cast into canonical form by eliminating terms containing the covariant component B Ψ P of the magnetic field vector with respect to the poloidal flux function Ψ P . In an unperturbed plasma, B Ψ P can be eliminated via exact coordinate transformations, but, in general, one relies on approximations, assuming that the effect of B Ψ P is small. In this work, we are interested in the question whether Hamiltonian conservation laws are still satisfied when B Ψ P is retained in the presence of fluctuations. Considering fast ions in the presence of a shear Alfvén wave field with fixed amplitude, fixed frequency, and a single toroidal mode number n, we show that simulations using the code ORBIT with and without B Ψ P yield practically the same resonant and nonresonant GC orbits. The numerical results are consistent with theoretical analyses (presented in the appendix), which show that the unabridged GC Lagrangian with B Ψ P retained yields equations of motion that possess two key properties of Hamiltonian flows: (i) phase space conservation and (ii) energy conservation. As counter-examples, we also show cases where energy conservation (ii) or both conservation laws (i) and (ii) are broken by omitting certain small terms. When testing the conservative character of the simulation code, it is found to be beneficial to apply perturbations that do not resemble normal (eigen) modes of the plasma. The deviations are enhanced and, thus, more easily spotted when one inspects wave-particle interactions using nonnormal modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Physics↗

Accuracy of the explicit energy-conserving particle-in-cell method for under-resolved simulations of capacitively coupled plasma discharges

The traditional explicit electrostatic momentum-conserving particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical stability and accuracy. The explicit electrostatic energy-conserving particle-in-cell algorithm alleviates this constraint with minimal modification to the traditional algorithm, retaining its simplicity, ease of parallelization, and acceleration on modern supercomputing architectures. In this article, we apply the algorithm to model a one-dimensional radio frequency capacitively coupled plasma discharge relevant to industrial applications. The energy-conserving approach closely matches the results from the momentum-conserving algorithm and retains accuracy even for cell sizes up to 8 times the electron Debye length. For even larger cells, the algorithm loses accuracy due to poor resolution of steep gradients within the radio frequency sheath. Accuracy can be recovered by adopting a non-uniform grid, which resolves the sheath and allows for cell sizes up to 32 times the electron Debye length in the quasi-neutral bulk of the discharge. The effect is an up to 8 times reduction in the number of required simulation cells, an improvement that can compound in higher-dimensional simulations. We therefore consider the explicit energy-conserving algorithm as a promising approach to significantly reduce the computational cost of full-scale device simulations and a pathway to delivering kinetic simulation capabilities of use to industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Structural characterization of highly alloyed (Al,Gd)N thin films

Highly alloyed (Al,Gd)N is of potential interest in a variety of applications, including neutron detection and in devices such as non-volatile memory. Gd has been shown to have very low equilibrium solubility in AlN at room temperature; however, non-equilibrium deposition techniques such as sputtering are able to deposit thin films, which incorporate large amounts of Gd. Here, we characterize a highly-alloyed (Al,Gd)N combinatorial thin film grown by RF sputtering on a GaN substrate, looking for any evidence of chemical or phase segregation or structural disorder in the films. Compositions with between 13% and 32% Gd (on a cation basis) were studied. No evidence was found for chemical or phase segregation in any studied composition. Higher degrees of Gd incorporation led to greater structural disorder in the film and a tendency toward amorphization; however, electron diffraction shows that the film does not become fully amorphous at any of the studied compositions, instead retaining textured local order even at 32% Gd. Electron energy loss spectra suggest that the material retains a locally wurtzite-like tetrahedral bonding environment at all studied compositions.

36 MATERIALS SCIENCE↗

Proton radiation resilience of CdSeTe photovoltaics: High predicted end-of-life performance for space applications

Two types of cadmium selenide telluride (CdSeTe) photovoltaic devices have been exposed to high-energy (150–1500 keV) protons with fluences ranging from 1 × 10 11 to 9 × 10 13 cm −2 . Pre- and post-irradiation current density vs voltage characteristic data were collected and analyzed. Arsenic-doped CdSeTe devices retained 80% of the power conversion efficiency (PCE) relative to control devices after exposure to 10 12 cm −2 650 keV protons, while copper-doped CdSeTe devices retained about 95% of the control PCE under the same irradiation condition. Displacement damage dose analysis coupled with simulations for duration-dependent performance in a medium Earth orbit space mission revealed superior PCE remaining factors, indicating greater resilience to proton bombardment than state-of-the-art multijunction III-V based space photovoltaic technologies.

CdTe solar cells↗