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At least 811 records · Page 45

THE LINK BETWEEN RARE-EARTH PEAK FORMATION AND THE ASTROPHYSICAL SITE OF THE R PROCESS

The primary astrophysical source of the rare-earth elements is the rapid neutron capture process ( r process). The rare-earth peak that is seen in the solar r -process residuals has been proposed to originate as a pile-up of nuclei during the end of the r process. We introduce a new method utilizing Monte Carlo studies of nuclear masses in the rare-earth region, that includes self-consistently adjusting β -decay rates and neutron capture rates, to find the mass surfaces necessary for the formation of the rare-earth peak. We demonstrate our method with two types of astrophysical scenario, one corresponding to conditions typical of hot winds from core-collapse supernovae and stellar-mass accretion disks, and one corresponding to conditions typical of the ejection of the material from the tidal tails of neutron star mergers. In each type of astrophysical condition, this method successfully locates a region of enhanced stability in the mass surface that is responsible for the rare-earth peak. For each scenario, we find that the change in the mass surface has qualitatively different features, thus future measurements can shed light on the type of environment in which the r process occurred.

79 ASTRONOMY AND ASTROPHYSICS↗

Predicting zeolites’ stability during the corrosion of nuclear waste immobilization glasses: Comparison with glass corrosion experiments

During the long-term corrosion of nuclear waste glasses under nuclear waste disposal conditions, the precipitation of zeolitic phases has been linked to a delayed acceleration in glass corrosion (known as “Stage III”). Hence, predicting the thermodynamic propensity for zeolites to form upon the dissolution of nuclear waste glasses is key to ensure their long-term performance. Here, we compile a unified, internally-consistent thermodynamic database “clay20” to estimate the stability of clay and feldspar phases relevant to nuclear waste immobilization glasses, including beidellite(Mg, Ca, Na, K), kaolinite, montmorillonite(Mg, Ca, Na, K), nontronite(Mg, Ca, Na, K), saponite(Ca, Na, K), and albite. Based on this, we report a geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. We show that this approach offers a realistic description of the stability of the secondary phases forming during the dissolution of two archetypical model nuclear glasses (namely, the International Simple Glass, ISG, and WVUTh-203) under conditions relevant to nuclear waste disposal (T = 90°C, p = 1 bar) as a function of pH. We find that the formation of silica and clay secondary phases is thermodynamically favored at low pH (pH < 10), whereas, in contrast, zeolite (analcime) and calcium–silicate–hydrate phases are favored at high pH (pH > 10.5). This suggests that thermodynamics (i.e., not solely kinetics) plays a key role in determining the range of solution pH wherein stage III corrosion may occur, i.e., when zeolite formation is favored.

Zhen-Wu, Bi Yun↗

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Environmental and Radiological Readiness of Fixatives, Foams, and Intumescent Coatings for D and D Applications - 18553

During D and D operations of legacy nuclear facilities, the ability to effectively stabilize contamination in large cavities is a significant challenge. For items that must be removed, such as gloveboxes and entry hoods, a method of simply filling the volume to stabilize any residual contamination after contamination efforts have concluded would be of great benefit, and further the As Low As Reasonably Achievable (ALARA) culture of the DOE complex. The development, testing, and characterization of commercial fixatives and foams for applicability towards fixating contamination provides a potential structural reinforcement and fire resiliency in legacy nuclear facility equipment. Much of the equipment, such as gloveboxes, shielded cells, and radiological hoods left over from nuclear processing leave large cavities. Filling these voids after decontamination efforts provides a means of shielding workers from excess radiation exposure while immobilizing residual contamination. As such, we look to continue the development of fixatives/intumescent coatings from the previous year and test commercially available polymer-based foam products for use in filling these cavities, providing a secondary level of protection and shielding during the D and D process This research is funded as part of the In-Situ Decommissioning and Technology Development and sponsored by DOE- Office of Environmental Management Technology Development. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Chemical detection and laser wavelength stabilization employing spectroscopic absorption via laser compliance voltage sensing

Systems and methods are disclosed that provide a direct indication of the presence and concentration of an analyte within the external cavity of a laser device that employ the compliance voltage across the laser device. The systems can provide stabilization of the laser wavelength. The systems and methods can obviate the need for an external optical detector, an external gas cell, or other sensing region and reduce the complexity and size of the sensing configuration.

47 OTHER INSTRUMENTATION↗

Chemical detection and laser wavelength stabilization employing spectroscopic absorption via laser compliance voltage sensing

Systems and methods are disclosed that provide a direct indication of the presence and concentration of an analyte within the external cavity of a laser device that employ the compliance voltage across the laser device. The systems can provide stabilization of the laser wavelength. The systems and methods can obviate the need for an external optical detector, an external gas cell, or other sensing region and reduce the complexity and size of the sensing configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An optical cavity with a strongly focused mode

Atom-photon interfaces are one of the building blocks of the future quantum information protocols. Accomplishing a strong interaction between the atom and the photons can be successfully done by high finesse and small mode volume cavities. However, this method requires sophisticated dielectric coatings and stabilization of the cavity against even small vibrations and small line width of those cavities impose higher input photon numbers if spontaneously emitted photons are to be used, which make it seem hard to scale up such atom-light interfaces to form quantum networks. An alternative method is to use a nearly concentric cavity, which has a strongly focused optical mode.

36 MATERIALS SCIENCE↗

Solving Coupled Cluster Equations by the Newton Krylov Method

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vector, which is required in each step of a Krylov iterative method such as the Generalized Minimum Residual (GMRES) method, is carried out through a finite difference approximation, and requires an additional residual evaluation. The overall cost of the method is determined by the sum of the inner Krylov and outer Newton iterations. We discuss the termination criterion used for the inner iteration and show how to apply pre-conditioners to accelerate convergence. We will also examine the use of regularization technique to improve the stability of convergence and compare the method with the widely used direct inversion of iterative subspace (DIIS) methods through numerical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A fast tomographic method for searching the minimum free energy path

Minimum Free Energy Path (MFEP) provides a lot of important information about the chemical reactions, like the free energy barrier, the location of the transition state, and the relative stability between reactant and product. With MFEP, one can study the mechanisms of the reaction in an efficient way. Due to a large number of degrees of freedom, searching the MFEP is a very time-consuming process. Here, we present a fast tomographic method to perform the search. Our approach first calculates the free energy surfaces in a sequence of hyperplanes perpendicular to a transition path. Based on an objective function and the free energy gradient, the transition path is optimized in the collective variable space iteratively. Applications of the present method to model systems show that our method is practical. It can be an alternative approach for finding the state-to-state MFEP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stability Analysis of Coupled Advection-Diffusion Models with Bulk Interface Condition

Numerical stability is of critical importance in general circulation models because it affects the design of algorithms, time to solution, and computational costs associated with the simulations, which are very expensive in practice. In this paper we extend the stability analysis for ocean-atmosphere coupling proposed in [Zhang et al., J. Sci. Comput. 84, 44(2020)] to a more realistic model that includes horizontal advection. We analyze various time-stepping strategies. We find that advection has a stabilizing effect in scenarios common to climate models when bulk interface condition and explicit flux coupling are used. We also show that our method can be used to study the stability impact of advection for other interface conditions such as Dirichlet-Neumann conditions.

97 MATHEMATICS AND COMPUTING↗

Active and stable Ir@Pt core–shell catalysts for electrochemical oxygen reduction

Electrochemical oxygen reduction is an important reaction for many sustainable energy technologies, such as fuel cells and metal–air batteries. Kinetic limitations of this reaction, expensive electrocatalysts, and catalyst instability, however, limit the commercial viability of such devices. Herein, we report an active Ir@Pt core–shell catalyst that combines platinum overlayers with nanostructure effects to tune the oxygen binding to the Pt surface, thereby achieving enhanced activity and stability for the oxygen reduction reaction. Ir@Pt nanoparticles with several shell thicknesses were synthesized in a scalable, inexpensive, one-pot polyol method. Electrochemical analysis demonstrates the activity and stability of the Ir@Pt catalyst, with specific and mass activities increasing to 2.6 and 1.8 times that of commercial Pt/C (TKK), respectively, after 10 000 stability cycles. Furthermore, activity enhancement of the Ir@Pt catalyst is attributed to weakening of the oxygen binding to the Pt surface induced by the Ir core.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of the Active Correlation Method: Theoretical-Methodological Aspect

The Dubna Gas-Filled Recoil Separator (DGFRS) of the Flerov Laboratory of Nuclear Reactions (FLNR), JINR, is the most advanced facility for the synthesis and study of new superheavy nuclei. In the recent years, new elements with Z = 114 to 118 (Fl, Mc, Lv, Ts, Og) have been successfully synthesized. The DGFRS detection system and a unique method of active correlations for background suppression have played a significant role in these discoveries. Theoretical-methodological aspects of further development of the active correlation method are considered, especially in view of the upcoming commissioning of the new FLNR high-intensity DC-280 cyclotron for acceleration of heavy ions and the new gas-filled recoil separator. A numerical model of the edge effects between the neighboring strips on the p – n junction side of the DSSSD detector is presented. The corresponding empirical examples are given. A more flexible real-time algorithm is considered as a possible substitute for the current version with the rigidly set parameters. Since stability of the calibration parameters is strongly required for applying the method, the radiation stability factor is also briefly considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Impact of Humidity and Temperature on the Stability of the Optical Properties and Structure of MAPbI3, MA0.7FA0.3PbI3 and (FAPbI3)0.95(MAPbBr3)0.05 Perovskite Thin Films

In situ real-time spectroscopic ellipsometry (RTSE) measurements have been conducted on MAPbI3, MA0.7FA0.3PbI3, and (FAPbI3)0.95(MAPbBr3)0.05 perovskite thin films when exposed to different levels of relative humidity at given temperatures over time. Analysis of RTSE measurements track changes in the complex dielectric function spectra and structure, which indicate variations in stability influenced by the underlying material, preparation method, and perovskite composition. MAPbI3 and MA0.7FA0.3PbI3 films deposited on commercial fluorine-doped tin oxide coated glass are more stable than corresponding films deposited on soda lime glass directly. (FAPbI3)0.95(MAPbBr3)0.05 films on soda lime glass showed improved stability over the other compositions regardless of the substrate, and this is attributed to the preparation method as well as the final composition.

36 MATERIALS SCIENCE↗

Intermetallic PtCo Catalysts with Enhanced Performance and Stability [Slides]

Pt-based catalysts need systematic modifications to be adapted to different applications (LDV or HDV). L1 0 -CoPt particles have been demonstrated as highly active and durable cathode materials for fuel cells. Colloidal synthesis can generate catalysts with highly uniform particles size but the removal of surfactants is challenging. Acid leaching warrants a Pt shell with certain thickness, which mitigates the Co leaching. Controlling the size of L1 0 -CoPt particles is a robust method to alter their catalytic behaviours and tailor the function of catalysts. Modifying the carbon features (e.g. porosity and graphitization) is an effective method to regulate the performance and stability of catalysts to adapt the catalysts to different applications.

30 DIRECT ENERGY CONVERSION↗

Crosslinked anion exchange membranes with connected cations

The selective transport of ions has crucial importance in biological systems as well as modern-day energy devices, such as batteries and fuel cells, and water purification membranes. Control over ion movement can be exerted by ligation, ion channel dimensions, solvation, and electrostatic interactions. Polyelectrolyte hydrogels can provide aligned pathways for counter ion transport but lack mechanical integrity, while polyelectrolyte membranes typically suffer from the absence of an ion transport channel network. To develop polymer membranes for improved ion transport, we present the design of a novel material that combines the advantages of aligned pathways found in polyelectrolyte hydrogel and mechanical robustness in conventional membranes. The ionic species were organized via controlled copolymerization of a quaternizable monomer. Additionally, dimensional stability was then incorporated through a cast/crosslinking method to lock in the network of connected cationic groups. This strategy resulted in dramatically enhanced ion transport, as characterized by ionic conductivities (>80 mS/cm for Cl-, and approximate to 200 mS/cm for OH-).

Zhang, Wenxu↗

Additive Polynomial Time Integrators, Part I: Framework and Fully Implicit-Explicit Collocation Methods

In this paper we generalize the polynomial time integration framework to additively partitioned initial value problems. The framework we present is general and enables the construction of many new families of additive integrators with arbitrary order-of-accuracy and varying degree of implicitness. In this first work, we focus on a new class of implicit-explicit polynomial block methods that are based on fully implicit Runge–Kutta methods with Radau nodes and that possess high stage order. Here, we show that the new fully implicit-explicit (FIMEX) integrators have improved stability compared to existing IMEX Runge–Kutta methods, while also being more computationally efficient due to recent developments in preconditioning techniques for solving the associated systems of nonlinear equations. For PDEs on periodic domains where the implicit component is trivial to invert, we will show how parallelization of the right-hand side evaluations can be exploited to obtain significant speedup compared to existing serial IMEX Runge–Kutta methods. For parallel (in space) finite element discretizations, the new methods can achieve orders of magnitude better accuracy than existing IMEX Runge–Kutta methods and/or achieve a given accuracy several times times faster in terms of computational runtime.

97 MATHEMATICS AND COMPUTING↗

Kinetics of Early Decomposition Stages in Diluted bcc Fe–Сu–Ni–Al Alloy: MC+MD Simulation

A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy Fe–1.5Cu–2Ni–1.5Al (at %) alloy is studied. It is shown that the formation of Cu nanoparticles surface-enriched with Ni and Al (coprecipitation mode) includes several stages: (i) the formation of clusters consisting of several Cu atoms, (ii) their enrichment with Ni and Al atoms, and (iii) redistribution of Ni and Al atoms with the formation of a surface layer providing stabilization of Cu nanoparticles. Observed structural features of segregations and their stability in Fe–Cu–Ni–Al alloys is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigating stability using nonlinear quasihomogeneous approximation to differential equations with impulsive action

Inverse theorems to Lyapunov's direct method are established for quasihomogeneous systems of differential equations with impulsive action. Conditions for the existence of Lyapunov functions satisfying typical bounds for quasihomogeneous functions are obtained. Using these results, we establish conditions for an equilibrium of a nonlinear system with impulsive action to be stable, using the properties of a quasihomogeneous approximation to the system. The results are illustrated by an example of a large-scale system with homogeneous subsystems. Bibliography: 30 titles. (paper)

97 MATHEMATICS AND COMPUTING↗