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At least 1,783 records · Page 99

Acid Etching‐Driven Self‐Assembly of Mn‐Shell Inducing Rock‐Salt Phase for Enhanced Single‐Crystal Ni‐Rich Cathodes

With the wide adoption of Li‐ion batteries, Ni‐rich cathode is considered as one of the most promising candidates of cathodes due to its high energy density and low cost. However, stability decreased with increasing Ni content in the Ni‐rich cathode. To solve this bottleneck, many strategies, such as coating, doping, surface modification, and special morphologies, have been developed. Herein, we introduce a groundbreaking approach for enhancing Ni‐rich cathode through an innovative acid etching process that promotes Mn shell self‐assembly, inducing a rock‐salt phase on the surface. This method not only simplifies the Ni‐rich cathode modification process, but also significantly improves the structural stability and electrochemical performance of Ni‐rich cathode. Our findings demonstrate that developed single‐crystal Ni‐rich cathode shows 3–34 % better stability compared to both commercial modified Ni‐rich cathode and unmodified counterparts. The unique Mn shell effectively mitigates reversible phase shifts during cycling, contributing to a remarkable enhancement in cycling stability. Additionally, this novel fabrication technique paves the way for cost‐effective production of high‐performance cathode materials, offering substantial benefits for lithium‐ion battery technology. And this study proves the potential of this method in advancing the design and development of durable, high‐capacity cathode materials for next‐generation batteries.

Ni-rich cathode↗

Utilizing grid–supportive load response to shape resilient frequency control of the power grid

The increasing penetration of renewable energy sources and the retirement of conventional generation units have decreased system inertia, making power systems more vulnerable to resilience and stability issues. To address this problem, this paper proposes a novel approach using grid-supportive loads (GSLs) to provide a fast and concise primary frequency response and a deep deterministic policy gradient agent-based secondary controller to restore the system frequency to the nominal value. The proposed method is evaluated on the single-area and multi-area test systems. The simulation results demonstrate that using GSLs enhances the power system's stability and resilience. Compared to conventional controllers, the frequency nadir is improved with GSLs. Additionally, the proposed method effectively enhances resilience even with high penetration. These findings indicate that the proposed approach can improve the resilience and stability of power systems and provide a promising solution for future power systems. The results of this study underscore the importance of utilizing innovative approaches to enhance the stability and resilience of power systems in the context of high penetration of renewable energy sources and the retirement of conventional generation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Stability-driven nonnegative matrix factorization to interpret spatial gene expression and build local gene networks

Spatial gene expression patterns enable the detection of local covariability and are extremely useful for identifying local gene interactions during normal development. The abundance of spatial expression data in recent years has led to the modeling and analysis of regulatory networks. The inherent complexity of such data makes it a challenge to extract biological information. We developed staNMF, a method that combines a scalable implementation of nonnegative matrix factorization (NMF) with a new stability-driven model selection criterion. When applied to a set of Drosophila early embryonic spatial gene expression images, one of the largest datasets of its kind, staNMF identified 21 principal patterns (PP). Providing a compact yet biologically interpretable representation of Drosophila expression patterns, PP are comparable to a fate map generated experimentally by laser ablation and show exceptional promise as a data-driven alternative to manual annotations. Our analysis mapped genes to cell-fate programs and assigned putative biological roles to uncharacterized genes. Finally, we used the PP to generate local transcription factor regulatory networks. Spatially local correlation networks were constructed for six PP that span along the embryonic anterior-posterior axis. Using a two-tail 5% cutoff on correlation, we reproduced 10 of the 11 links in the well-studied gap gene network. In conclusion, the performance of PP with the Drosophila data suggests that staNMF provides informative decompositions and constitutes a useful computational lens through which to extract biological insight from complex and often noisy gene expression data.

59 BASIC BIOLOGICAL SCIENCES↗

Stability of Iowa mutant and wild type Aβ-peptide aggregates

Recent experiments indicate a connection between the structure of amyloid aggregates and their cytotoxicity as related to neurodegenerative diseases. Of particular interest is the Iowa Mutant, which causes early-onset of Alzheimer's disease. While wild-type Amyloid β-peptides form only parallel beta-sheet aggregates, the mutant also forms meta-stable antiparallel beta sheets. Since these structural variations may cause the difference in the pathological effects of the two Aβ-peptides, we have studied in silico the relative stability of the wild type and Iowa mutant in both parallel and antiparallel forms. We compare regular molecular dynamics simulations with such where the viscosity of the samples is reduced, which, we show, leads to higher sampling efficiency. By analyzing and comparing these four sets of all-atom molecular dynamics simulations, we probe the role of the various factors that could lead to the structural differences. Our analysis indicates that the parallel forms of both wild type and Iowa mutant aggregates are stable, while the antiparallel aggregates are meta-stable for the Iowa mutant and not stable for the wild type. The differences result from the direct alignment of hydrophobic interactions in the in-register parallel oligomers, making them more stable than the antiparallel aggregates. The slightly higher thermodynamic stability of the Iowa mutant fibril-like oligomers in its parallel organization over that in antiparallel form is supported by previous experimental measurements showing slow inter-conversion of antiparallel aggregates into parallel ones. Knowledge of the mechanism that selects between parallel and antiparallel conformations and determines their relative stability may open new avenues for the development of therapies targeting familial forms of early-onset Alzheimer's disease.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On the amorphization behavior and hydrogenation performance of high-energy ball-milled Mg{sub 2}Ni alloys

Amorphous Mg{sub 2}Ni alloy was prepared by high energy ball-milling starting with polycrystalline Mg{sub 2}Ni which was prepared with the help of a metallurgy method by using a SPEX 8000D mill. The microstructural and phase structure characterization of the prepared materials was performed via scanning electron microscopy, transition electron microscope and X-ray diffraction. The thermal stabilities were investigated by differential scanning calorimetry. The apparent activation energies were determined by means of the Kissinger method. The first and second crystallization reactions take place at ∼ 255 °C and ∼ 410 °C, and the corresponding activation energy of crystallization is E{sub a1} = 276.9 and E{sub a2} = 382.4 kJ/mol, respectively. At 3 MPa hydrogen pressure and 250 °C, the hydrogen absorption capacities of crystalline, partially and fully amorphous Mg{sub 2}Ni alloy are 2.0 wt.%, 3.2 wt.% and 3.5 wt.% within 30 min, respectively. - Graphical Abstract: We mainly focus on the amorphization behavior of crystalline Mg{sub 2}Ni alloy in the high energy ball-milling process and the crystallization behavior of the amorphous Mg{sub 2}Ni alloy in a follow-up heating process. The relationship of milling, microstructure and hydrogenation properties is established and explained by models. - Highlights: • Amorphous Mg{sub 2}Ni has been obtained by high energy ball milling the as-cast alloy. • The amorphization behavior of polycrystalline Mg{sub 2}Ni is presented. • The crystallization behavior of the amorphous Mg{sub 2}Ni alloy is illustrated. • Establish the relationship of milling, microstructure and hydrogenation properties.

36 MATERIALS SCIENCE↗

THE INFRARED AND UV-VISIBLE SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS CONTAINING (5, 7)-MEMBER RING DEFECTS: A THEORETICAL STUDY

We report a theoretical investigation of the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) containing (5, 7)-member ring defects based on a C{sub 48}H{sub 18} model. Calculations are mostly performed using the hybrid B3LYP density functional theory (DFT) with a 6-31G(d) or 4-31G basis set. The results show that the Stone-Wales defect in PAHs can yield a strong IR band at 1448 cm{sup -1} and a weak band at 611 cm{sup -1}, which may contribute to the UIR (unidentified infrared) bands at 6.9 {mu}m and 16.4 {mu}m observed in the interstellar medium. The charge effect on the IR spectra is discussed. The stability of the ring defected PAHs is also addressed by exploring the minimum energy pathway on the potential energy surface and through their UV-visible spectra, which are computed using a TDDFT method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Random Force Perturbations: A New Extension of the Cell Perturbation Method for Turbulence Generation in Multiscale Atmospheric Boundary Layer Simulations

Coupling between mesoscale and large eddy simulation (LES) is critically important for many atmospheric model applications, from predictions of wind energy to fire propagation. The grid-nesting technique enables bridging between vastly different scales without incurring prohibitive computational costs. Yet, the transition from coarser to finer resolutions often requires a large number of grid points from inflow boundaries for the development of fine-scale turbulence features in the LES domain. Recently, the cell perturbation method (CPM) was developed to reduce the turbulence development region with high computational efficiency. Herein, we explore a new method based on the CPM that uses force perturbations in both the horizontal and vertical directions (Force Cell Perturbation Method) instead of the potential temperature perturbations in the original CPM, as an attempt to further explore the performance of the random perturbation techniques. This method is tested for a neutral and a convective atmospheric boundary layer under idealized conditions. Overall, similar performance is found between the optimal configurations of the CPM and the Force Cell Perturbation Method pointing to the robustness of this family of perturbation methods in accelerating turbulence generation in nested domains. Vertical force perturbations performed better than horizontal force perturbations for both atmospheric stability conditions. The CPM performed best under convective stability conditions. The combination of the force and potential temperature perturbations is found to provide no additional performance improvement over the stand-alone application of the individual methods.

54 ENVIRONMENTAL SCIENCES↗

S-TYPE AND P-TYPE HABITABILITY IN STELLAR BINARY SYSTEMS: A COMPREHENSIVE APPROACH. II. ELLIPTICAL ORBITS

In the first paper of this series, a comprehensive approach has been provided for the study of S-type and P-type habitable regions in stellar binary systems, which was, however, restricted to circular orbits of the stellar components. Fortunately, a modest modification of the method also allows for the consideration of elliptical orbits, which of course entails a much broader range of applicability. This augmented method is presented here, and numerous applications are conveyed. In alignment with Paper I, the selected approach considers a variety of aspects, which comprise the consideration of a joint constraint including orbital stability and a habitable region for a possible system planet through the stellar radiative energy fluxes ({sup r}adiative habitable zone{sup ;} RHZ). The devised method is based on a combined formalism for the assessment of both S-type and P-type habitability; in particular, mathematical criteria are deduced for which kinds of systems S-type and P-type habitable zones are realized. If the RHZs are truncated by the additional constraint of orbital stability, the notation of ST-type and PT-type habitability applies. In comparison to the circular case, it is found that in systems of higher eccentricity, the range of the RHZs is significantly reduced. Moreover, for a considerable number of models, the orbital stability constraint also reduces the range of S-type and P-type habitability. Nonetheless, S-, P-, ST-, and PT-type habitability is identified for a considerable set of system parameters. The method as presented is utilized for BinHab, an online code available at The University of Texas at Arlington.

79 ASTRONOMY AND ASTROPHYSICS↗

Trithiol ligand provides tumor-targeting 191 Pt-complexes with high molar activity and promising in vivo properties

The Auger electron-emitting radionuclide 191 Pt is a promising candidate for radiopharmaceutical therapy. Herein, we explored novel labeling methods for 191 Pt using thiol-containing ligands to improve the in vivo stability and targeting ability of 191 Pt-labeled complexes. We synthesized dithiol-containing N 2 S 2 and NS 2 ligands, and a trithiol ligand, and then compared their radiochemical reactivity with 191 Pt. [ 191 Pt]Pt-trithiol was synthesized and its biodistribution was evaluated in mice and compared with free 191 Pt. Finally, a 191 Pt-trithiol complex targeting prostate-specific membrane antigen (PSMA): [ 191 Pt]Pt-trithiol-PSMA was developed and evaluated in mice bearing tumor xenografts and compared with a 191 Pt-complex labeled via monothiol-containing Cys ([ 191 Pt]Pt-Cys-PSMA). A comparison of N 2 S 2 , NS 2 , and trithiol showed that the trithiol ligand is the best for producing 191 Pt-labeled compounds in high yield and as a single peak in preparative HPLC. Notably, the trithiol ligand made 191 Pt-labeled compounds and precursors separatable, achieving 191 Pt-labeled products with a high molar activity: 200–400 mCi/μmol (7.4–14.8 GBq/μmol) at EOS. Additionally, [ 191 Pt]Pt-trithiol and [ 191 Pt]Pt-trithiol-PSMA were stable in vivo with rapid clearance compared with free 191 Pt and [ 191 Pt]Pt-Cys-PSMA. [ 191 Pt]Pt-trithiol-PSMA resulted in a low uptake in most normal organs and a high uptake in the kidneys and prostate cancer with PSMA expression. Furthermore, this study demonstrated that a labeling method with trithiol for Pt radionuclides achieves 191 Pt-labeled products with high molar activity. 191 Pt-trithiol-PSMA showed promising in vivo stability and tumor-targeting specificity, which should facilitate the pharmaceutical development of Pt radionuclides for radiopharmaceutical therapy, especially Auger electron cancer therapy.

Auger emitters↗

Site Disorder as a Predictor for Compositionally Complex 5RE 2 Zr 2 O 7 Ceramic Phase Stability

Here, phase formation and stability of five component compositionally complex rare earth zirconates (5RE 2 Zr 2 O 7 ) were investigated by X-ray diffraction and electron microprobe analysis. Zirconates with different rare earth compositions (LaNdSmEuDy, LaNdSmEuYb, LaNdEuErYb, LaNdDyErYb, SmEuDyYHo, LaYHoErYb, and DyYHoErYb) were synthesized at 1700°C and 2000°C by the solid-state method to investigate the effect of A-site site disorder (δ A ) on phase stability. Increased site disorder results from mixed cation occupancy with localized crystallographic strain and bond disorder. Compositions LaNdSmEuDy (δ A = 4.6) and LaNdSmEuYb (δ A = 6.0) produced a single pyrochlore phase and compositions SmDyYHoErYb (δ A = 2.8), LaYHoErYb (δ A = 6.2), and DyYHoErYb (δ A = 1.7) produced a single fluorite phase. High δ A compositions LaNdEuErYb (δ A = 6.9) and LaNdDyErYb (δ A = 7.2) produced a pyrochlore and fluorite phase mixture at 1700°C. Single phase was obtained for the latter composition at 2000°C. Of the single phase compositions calcined at 1700°C, LaNdSmEuYb and LaYHoErYb (both with largest δ A ) showed decomposition to mixed fluorite and pyrochlore phases during lower temperature anneals, indicating entropic stabilization. Comparison with prior work shows a temperature dependence of the critical δ A for phase stability, and compositions near it are expected to be entropy stabilized.

36 MATERIALS SCIENCE↗

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stability and the gauge problem in non-perturbative cosmology

In this paper, we describe the first steps towards fully non-perturbative cosmology. We explain why the conventional methods used by cosmologists based on the ADM formulation are generally inadequate for this purpose and why it is advantageous instead to adapt the harmonic formulation pioneered and utilized in mathematical and numerical relativity. In this work, we focus on using this approach to evaluating the linear mode stability in homogeneous and nearly homogeneous backgrounds and devising a valid scheme and diagnostics for numerical computation. We also briefly touch on the relevance of these methods for extracting cosmological observables from non-perturbative simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Generalized density matrix reexamined: Microscopic approach to collective dynamics in soft spherical nuclei

The generalized density matrix method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher-order anharmonicities are obtained consistently with the lowest-order results, the mean field (Hartree-Fock-Bogoliubov equation), and the harmonic potential (quasiparticle random-phase approximation). The method is applied to soft spherical nuclei, where the anharmonicities are essential for restoring the stability of the system, as the harmonic potential becomes small or negative. The approach is tested in three models of increasing complexity: the Lipkin model, model with factorizable forces, and the quadrupole plus pairing model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons

Structures, stabilities, electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons (GyNRs) with armchair and zigzag edges are investigated using the self-consistent field crystal orbital method based on density functional theory. It is found that the 1D GyNRs are more stable than the 2D 6,6,12-graphyne sheet in the view of the Gibbs free energy. The stabilities of these GyNRs decrease as their widths increase. The calculated band structures show that all these GyNRs are semiconductors and that dependence of band gaps on the ribbon width is different from different types of the GyNRs. The carrier mobility was calculated based on the deformation theory and effective mass approach. It is found that the carrier mobilities of these GyNRs can reach the order of 10{sup 5} cm{sup 2} V {sup –1}s{sup –1} at room temperature and are comparable to those of graphene NRs. Moreover, change of the mobilities with change of the ribbon width is quite different from different types of the GyNRs.

36 MATERIALS SCIENCE↗

Improvement of transport-corrected scattering stability and performance using a Jacobi inscatter algorithm for 2D-MOC

The MPACT code, being developed collaboratively by the University of Michigan and Oak Ridge National Laboratory, is the primary deterministic neutron transport solver being deployed within the Virtual Environment for Reactor Applications (VERA) as part of the Consortium for Advanced Simulation of Light Water Reactors (CASL). In many applications of the MPACT code, transport-corrected scattering has proven to be an obstacle in terms of stability, and considerable effort has been made to try to resolve the convergence issues that arise from it. Most of the convergence problems seem related to the transport-corrected cross sections, particularly when used in the 2D method of characteristics (MOC) solver, which is the focus of this work. Here in this paper, the stability and performance of the 2-D MOC solver in MPACT is evaluated for two iteration schemes: Gauss-Seidel and Jacobi. With the Gauss-Seidel approach, as the MOC solver loops over groups, it uses the flux solution from the previous group to construct the inscatter source for the next group. Alternatively, the Jacobi approach uses only the fluxes from the previous outer iteration to determine the inscatter source for each group. Consequently for the Jacobi iteration, the loop over groups can be moved from the outermost loop$-$as is the case with the Gauss-Seidel sweeper$-$to the innermost loop, allowing for a substantial increase in efficiency by minimizing the overhead of retrieving segment, region, and surface index information from the ray tracing data. Several test problems are assessed: (1) Babcock & Wilcox 1810 Core I, (2) Dimple S01A-Sq, (3) VERA Progression Problem 5a, and (4) VERA Problem 2a. The Jacobi iteration exhibits better stability than Gauss-Seidel, allowing for converged solutions to be obtained over a much wider range of iteration control parameters. Additionally, the MOC solve time with the Jacobi approach is roughly 2.0-2.5× faster per sweep. While the performance and stability of the Jacobi iteration are substantially improved compared to the Gauss-Seidel iteration, it does yield a roughly 8$-$10% increase in the overall memory requirement.

97 MATHEMATICS AND COMPUTING↗

A novel Lagrangian approach for the stable numerical simulation of fault and fracture mechanics

The simulation of the mechanics of geological faults and fractures is of paramount importance in several applications, such as ensuring the safety of the underground storage of wastes and hydrocarbons or predicting the possible seismicity triggered by the production and injection of subsurface fluids. However, the stable numerical modeling of ground ruptures is still an open issue. The present work introduces a novel formulation based on the use of the Lagrange multipliers to prescribe the constraints on the contact surfaces. The variational formulation is modified in order to take into account the frictional work along the activated fault portion according to the principle of maximum plastic dissipation. The numerical model, developed in the framework of the Finite Element method, provides stable solutions with a fast convergence of the non-linear problem. The stabilizing properties of the proposed model are emphasized with the aid of a realistic numerical example dealing with the generation of ground fractures due to groundwater withdrawal in arid regions. - Highlights: • A numerical model is developed for the simulation of fault and fracture mechanics. • The model is implemented in the framework of the Finite Element method and with the aid of Lagrange multipliers. • The proposed formulation introduces a new contribution due to the frictional work on the portion of activated fault. • The resulting algorithm is highly non-linear as the portion of activated fault is itself unknown. • The numerical solution is validated against analytical results and proves to be stable also in realistic applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Influence of starting precursors and synthesis methods on the physiochemical properties of zirconia

Graphical abstract: Crystallite size of tetragonal phase of the zirconia samples prepared using different synthesis parameters and precursors as a function of calcination temperature. Surface area values of the zirconia samples calcined at 500 and 700 °C are in given brackets. - Highlights: • Zirconia prepared with modified sol–gel method is less stable compared with zirconia prepared by precipitation method. • Optimized synthesis conditions shifted the glow exotherm to higher temperature range indicating better thermal stability. • Tetragonal-zirconia could be synthesized in cost-effective manner using zirconium oxy-nitrate. • In our studies no co-relation between the surface area and crystallite size was observed. - Abstract: Under identical and judiciously pre-optimized synthesis conditions, the influence of different combinations of zirconium sources and/or post treatment conditions on structural properties, thermal stability, phase composition and morphology of zirconia has been investigated. High surface area tetragonal zirconia could be synthesized in a cost-effective manner from 1 M solution of zirconium oxy-nitrate at pH 11 using aqueous ammonia solution as a precipitant when calcined at 400 °C for 3 h. Irrespective of the preparation method, pH and starting precursor, zirconia samples prepared without digestion contained dominant monoclinic phase with some traces of tetragonal phase when calcined at 700 °C. Even though there is linear decrease in surface area with increase in the crystallite size for each sample as a function of calcination temperature, no co-relation between the surface area and crystallite size could be achieved. SEM images show agglomerated and irregular shape particles between 10 to 20 μm.

36 MATERIALS SCIENCE↗

Beam splitting target reflector based compensation for angular drift of laser beam in laser autocollimation of measuring small angle deviations

Beam splitting target reflector based compensation for the angular drift of laser beam in laser autocollimation is proposed in this article to improve the measurement accuracy and stability of small angle deviations. A beam splitting target reflector is used to replace the plane mirror in laser autocollimation to generate a reference beam when returning the measurement beam. The reference beam and measurement beam have the same angular drift, but have different sensitivities to the rotation angle of the reflector due to the unique characteristics of the reflector. Thus, the angular drift of laser beam in laser autocollimation can be compensated in real time by using the drift of reference beam. Experimental results indicate that an output stability of 0.085 arc sec in 2 h can be achieved after compensation. And a measurement accuracy of {+-}0.032 arc sec can be obtained over the range of {+-}1190 arc sec with an effective resolution of 0.006 arc sec. It is confirmed that the compensation method for the angular drift of laser beam is necessary for improving the measurement accuracy and stability in laser autocollimation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗