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At least 487 records · Page 27

APPLYING CASCADED PARAMETER SCAN TO STUDY TOP-OFF SAFETY IN NSLS-II STORAGE RING

In this paper we introduce a new algorithm, the cascaded parameter scan method, to efficiently carry out the scan over magnet parameters in the safety analysis for storage ring top-off injection. In top-off safety analysis, one must track particles populating phase space through a beamline containing magnets and apertures and clearly demonstrate that for all possible magnet settings and errors, all particles are lost on scrapers within the properly shielded region. In the usual approach, the number of tracking runs increases exponentially with the number of magnet settings. In the cascaded parameter scan method, the number of tracking runs only increases linearly. This reduction of exponential to linear dependence on the number of set-points, greatly reduces the required computation time and allows one to more densely populate phase space and to increase the number of set-points scanned for each magnet. An example of applying this approach to analyze an NSLS-II beamline, the damping wiggler beamline, is also given.

43 PARTICLE ACCELERATORS↗

High Efficiency Cascade Solar Cells

This report summarizes the main work performed by New Mexico State University and University of Houston on a DOE sponsored project High Efficiency Cascade Solar Cells. The main tasks of this project include materials synthesis, characterization, theoretical calculations, organic solar cell device fabrication and test. The objective of this project is to develop organic nano-electronic-based photovoltaics. Carbon nanotubes and organic conjugated polymers were used to synthesize nanocomposites as the new active semiconductor materials that were used for fabricating two device architectures: thin film coating and cascade solar cell fiber. Chemical vapor deposition technique was employed to synthesized a variety of carbon nanotubes (single-walled CNT, doubled-walled CNT, multi-walled CNT, N-doped SWCNT, DWCNT and MWCNT, and B-doped SWCNT, DWCNT and MWCNT) and a few novel carbon structures (CNT-based nanolance, nanocross and supported graphene film) that have potential applications in organic solar cells. Purification procedures were developed for removing amorphous carbons from carbon nanotubes, and a controlled oxidation method was established for partial truncation of fullerene molecules. Carbon nanotubes (DWCNT and DWCNT) were functionalized with fullerenes and dyes covalently and used to form nanocomposites with conjugated polymers. Biologically synthesized Tellurium nanotubes were used to form composite with the conjugated polymers as well, which generated the highest reported optical limiting values from composites. Several materials characterization technique including SEM/TEM, Raman, AFM, UV-vis, adsorption and EDS were employed to characterize the physical and chemical properties of the carbon nanotubes, the functionalized carbon nanotubes and the nanocomposites synthesized in this project. These techniques allowed us to have a spectroscopic and morphological control of the composite formation and to understand the materials assembled. A parallel 136-CPU Beowulf computer cluster was launched intended to be used as the main computational tool for the theoretical part of this project. The mechanism of surface carboxylation of pristine and defective carbon nanotubes were studied using the computation method. Theoretical studies of boron- and nitrogen-doped carbon nanotubes functionalized with chemical groups, and CdSe/ZnSe, ZnSe/CdSe, CdTe/ZnTe, and ZnTe/CdTe core-shell semiconductor nanoparticles embedded in electroactive polymers were also carried out. We have successfully fabricated singular champion cells with Voc of 0.6 V and Jsc of 15 mA, and developed the pixel cells and with a working areas over 25mm 2 , 2.5 % efficiency for a multicell arrangement, and a stability of 40% of their initial efficiency after 11,000 minutes. We have also demonstrated the feasibility of using a gold film as an alternative semi-transparent electrode for organic solar cell applications. An efficiency of 1.9 % (J SC of 7.01 mA/cm 2 , V OC of 0.55 V, FF of 0.49) can be reached by using the gold film as an anode instead of ITO. Two new vertical organic solar cell architectures: stack cells and wrap cells, suitable as an alternative to planar devices were developed as well. We have proved the feasibility of replacing ITO with more traditional metals without hindering performance, and developed natural encapsulation techniques during device fabrication. Optical modeling of the stack cells was also performed to enhance our understanding of this device configuration.

14 SOLAR ENERGY↗

Submodule-Level Decentralized Control for Cascaded Quadruple Active Bridge-Based Medium-Voltage Converters: Preprint

High-power, low-voltage DC (LVDC) loads, such as AI data centers, electric vehicle fast-charging hubs, and hydrogen electrolyzers, are accelerating the deployment of solid-state transformers (SSTs) that directly interface medium-voltage AC (MVAC) to LVDC, streamlining power delivery. This paper proposes a submodule-level decentralized control strategy for an SST comprising a cascaded H-bridge (CHB) active rectifier on the MVAC side and per-module quadruple-active-bridge (QAB) converters on the LVDC side with local controllers. The proposed strategy eliminates the need for high-fidelity, real-time cross-isolation communication by synchronizing all active bridges to a common heartbeat signal and enabling the primary- and secondary-side controllers to generate independent local control signals (phase shifts). The resultant phase shifts naturally govern average and double-line frequency power transfer between active bridges, enabling each side to meet its control objectives using only local measurements. Detailed controller design considerations are presented based on a stability analysis. Comprehensive electromagnetic-transient simulations demonstrate tight DC-link voltage regulation, high-quality grid currents, and robust operation under load transients and grid disturbances, without real-time communication among the submodule controllers. These results indicate that the proposed scheme can significantly enhance the reliability, scalability, and flexibility of cascaded bridge-based medium-voltage converters.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Elucidating and Mitigating High-Voltage Degradation Cascades in Cobalt-Free LiNiO 2 Lithium-Ion Battery Cathodes

LiNiO 2 (LNO) is a promising cathode material for next-generation Li-ion batteries due to its exceptionally high capacity and cobalt-free composition that enables more sustainable and ethical large-scale manufacturing. However, its poor cycle life at high operating voltages over 4.1 V impedes its practical use, thus motivating efforts to elucidate and mitigate LiNiO 2 degradation mechanisms at high states of charge. Here, a multiscale exploration of high-voltage degradation cascades associated with oxygen stacking chemistry in cobalt-free LiNiO 2 , is presented. In this work, lattice oxygen loss is found to play a critical role in the local O3–O1 stacking transition at high states of charge, which subsequently leads to Ni-ion migration and irreversible stacking faults during cycling. This undesirable atomic-scale structural evolution accelerates microscale electrochemical creep, cracking, and even bending of layers, ultimately resulting in macroscopic mechanical degradation of LNO particles. By employing a graphene-based hermetic surface coating, oxygen loss is attenuated in LNO at high states of charge, which suppresses the initiation of the degradation cascade and thus substantially improves the high-voltage capacity retention of LNO. Overall, this study provides mechanistic insight into the high-voltage degradation of LNO, which will inform ongoing efforts to employ cobalt-free cathodes in Li-ion battery technology.

25 ENERGY STORAGE↗

Room‐Temperature Formate Ester Transfer Hydrogenation Enables an Electrochemical/Thermal Organometallic Cascade for Methanol Synthesis from CO 2

Abstract The reduction of CO 2 to synthetic fuels is a valuable strategy for energy storage. However, the formation of energy‐dense liquid fuels such as methanol remains rare, particularly under low‐temperature and low‐pressure conditions that can be coupled to renewable electricity sources via electrochemistry. Here, a multicatalyst system pairing an electrocatalyst with a thermal organometallic catalyst is introduced, which enables the reduction of CO 2 to methanol at ambient temperature and pressure. The cascade methanol synthesis proceeds via CO 2 reduction to formate by electrocatalyst [Cp*Ir(bpy)Cl] + (Cp*=pentamethylcyclopentadienyl, bpy=2,2′‐bipyridine), Fischer esterification of formate to isopropyl formate catalyzed by trifluoromethanesulfonic acid (HOTf), and thermal transfer hydrogenation of isopropyl formate to methanol facilitated by the organometallic catalyst (H‐PNP)Ir(H) 3 (H‐PNP=HN(C 2 H 4 P i Pr 2 ) 2 ). The isopropanol solvent plays several crucial roles: activating formate ion as isopropyl formate, donating hydrogen for the reduction of formate ester to methanol via transfer hydrogenation, and lowering the barrier for transfer hydrogenation through hydrogen bonding interactions. In addition to reporting a method for room‐temperature reduction of challenging ester substrates, this work provides a prototype for pairing electrochemical and thermal organometallic reactions that will guide the design and development of multicatalyst cascades.

Fernández, Sergio [Department of Chemistry Univers↗

Long-lived vectors from electromagnetic cascades at SHiP

We simulate dark-vector, V, production from electromagnetic cascades at the recently approved SHiP experiment. The cascades (initiated by photons from π$^{0}$ → γγ) can lead to 3–4 orders of magnitude increase of the event rate relative to using primary production alone. We provide new SHiP sensitivity projections for dark photons and electrophilic gauge bosons, which are significantly improved compared to previous literature. The main gain in sensitivity occurs for long-lived dark vectors with masses below ~ 50 − 300 MeV. The dominant production mode in this parameter space is low-energy annihilation e$^{+}$e$^{−}$ → V (γ). This motivates a detailed study of backgrounds and efficiencies in the SHiP experiment for sub-GeV signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Ppb-level mid-infrared ethane detection based on three measurement schemes using a 3.34-μm continuous-wave interband cascade laser

A ppb-level mid-infrared ethane (C 2 H 6 ) sensor was developed using a continuous-wave, thermoelectrically cooled, distributed feedback interband cascade laser emitting at 3.34 μm and a miniature dense patterned multipass gas cell with a 54.6-m optical path length. The performance of the sensor was investigated using two different techniques based on the tunable interband cascade laser: direct absorption spectroscopy (DAS) and second-harmonic wavelength modulation spectroscopy (2f-WMS). Three measurement schemes, DAS, WMS and quasi-simultaneous DAS and WMS, were realized based on the same optical sensor core. A detection limit of ~7.92 ppbv with a precision of ±30 ppbv for the separate DAS scheme with an averaging time of 1 s and a detection limit of ~1.19 ppbv with a precision of about ±4 ppbv for the separate WMS scheme with a 4-s averaging time were achieved. An Allan–Werle variance analysis indicated that the precisions can be further improved to 777 pptv @ 166 s for the separate DAS scheme and 269 pptv @ 108 s for the WMS scheme, respectively. For the quasi-simultaneous DAS and WMS scheme, both the 2f signal and the direct absorption signal were simultaneously extracted using a LabVIEW platform, and four C 2 H 6 samples (0, 30, 60 and 90 ppbv with nitrogen as the balance gas) were used as the target gases to assess the sensor performance. A detailed comparison of the three measurement schemes is reported. Here, atmospheric C 2 H 6 measurements on the Rice University campus and a field test at a compressed natural gas station in Houston, TX, were conducted to evaluate the performance of the sensor system as a robust and reliable field-deployable sensor system.

47 OTHER INSTRUMENTATION↗

Optimal Distribution of Centrifuges over Stages in a Cascade for Separating Multicomponent Mixtures of Isotopes

A method of calculating the optimal operating parameters of a centrifuge cascade for separating multicomponent mixtures of isotopes is developed. A computational scheme is proposed for calculating the parameters of a cascade and the distribution of the centrifuges over the stages with a prescribed total number of centrifuges in different variants of optimization. Calculations showing the particulars of optimization and the efficacy of the developed method are presented.

07 ISOTOPE AND RADIATION SOURCES↗

Physical Approaches to Designing a Two-Cascade Terahertz Laser Generating Difference-Frequency Radiation in a Nonlinear Optical ZnGeP{sub 2} Crystal

An optical layout of a two-cascade frequency converter of the mid-IR laser radiation into the terahertz (THz) radiation is proposed. In the first stage it is assumed to convert the Tm:YLF-laser frequency in a Cr{sup +2}:ZnSe polycrystal into the radiation with the wavelength ~2–3 μm. The second cascade can be presented as a parametric conversion of the frequencies of two laser sources operating in the ~2–3 μm range into the THz radiation via the difference-frequency mixing in a nonlinear optical ZnGeP{sub 2} crystal. The estimates of the terahertz output signal are reported.

47 OTHER INSTRUMENTATION↗

Dioscin inhibits osteoclast differentiation and bone resorption though down-regulating the Akt signaling cascades

Highlights: •A natural-derived compound, dioscin, suppresses osteoclast formation and bone resorption. •Dioscin inhibits osteolytic bone loss in vivo. •Dioscin impairs the Akt signaling cascades pathways during osteoclastogenesis. •Dioscin have therapeutic value in treating osteoclast-related diseases. -- Abstract: Bone resorption is the unique function of osteoclasts (OCs) and is critical for both bone homeostasis and pathologic bone diseases including osteoporosis, rheumatoid arthritis and tumor bone metastasis. Thus, searching for natural compounds that may suppress osteoclast formation and/or function is promising for the treatment of osteoclast-related diseases. In this study, we for the first time demonstrated that dioscin suppressed RANKL-mediated osteoclast differentiation and bone resorption in vitro in a dose-dependent manner. The suppressive effect of dioscin is supported by the reduced expression of osteoclast-specific markers. Further molecular analysis revealed that dioscin abrogated AKT phosphorylation, which subsequently impaired RANKL-induced nuclear factor-kappaB (NF-κB) signaling pathway and inhibited NFATc1 transcriptional activity. Moreover, in vivo studies further verified the bone protection activity of dioscin in osteolytic animal model. Together our data demonstrate that dioscin suppressed RANKL-induced osteoclast formation and function through Akt signaling cascades. Therefore, dioscin is a potential natural agent for the treatment of osteoclast-related diseases.

60 APPLIED LIFE SCIENCES↗

Activation of AMPA receptor promotes TNF-α release via the ROS-cSrc-NFκB signaling cascade in RAW264.7 macrophages

The relationship between glutamate signaling and inflammation has not been well defined. This study aimed to investigate the role of AMPA receptor (AMPAR) in the expression and release of tumor necrosis factor-alpha (TNF-α) from macrophages and the underlying mechanisms. A series of approaches, including confocal microscopy, immunofluorescency, flow cytometry, ELISA and Western blotting, were used to estimate the expression of AMPAR and downstream signaling molecules, TNF-α release and reactive oxygen species (ROS) generation in the macrophage-like RAW264.7 cells. The results demonstrated that AMPAR was expressed in RAW264.7 cells. AMPA significantly enhanced TNF-α release from RAW264.7 cells, and this effect was abolished by CNQX (AMPAR antagonist). AMPA also induced elevation of ROS production, phosphorylation of c-Src and activation of nuclear factor (NF)-κB in RAW264.7 cells. Blocking c-Src by PP2, scavenging ROS by glutathione (GSH) or inhibiting NF-κB activation by pyrrolidine dithiocarbamate (PDTC) decreased TNF-α production from RAW264.7 cells. We concluded that AMPA promotes TNF-α release in RAW264.7 macrophages likely through the following signaling cascade: AMPAR activation → ROS generation → c-Src phosphorylation → NF-κB activation → TNF-α elevation. The study suggests that AMPAR may participate in macrophage activation and inflammation. - Highlights: • AMPAR is expressed in RAW264.7 macrophages and is upregulated by AMPA stimulation. • Activation of AMPAR stimulates TNF-α release in macrophages through the ROS-cSrc-NFκB signaling cascade. • Macrophage AMPAR signaling may play an important role in inflammation.

60 APPLIED LIFE SCIENCES↗

Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni 50 Fe 50 , Ni 80 Cr 20 and Ni 33 Fe 33 Cr 33 . The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.

36 MATERIALS SCIENCE↗

Converting polyisoprene rubbers into bio-jet fuels via a cascade hydropyrolysis and vapor-phase hydrogenation process

Producing alternative drop-in bio-jet fuels from biomass provides a promising approach to achieve carbon neutrality. Here, to upcycle biomass-based polyisoprene rubbers into jet-fuel range C 10 cycloalkane, we proposed a cascade hydropyrolysis and vapor-phase hydrogenation process in a flow-through two-stage pressurized fixed-bed reactor. The hydropyrolysis temperature in the first stage is of vital importance for the formation of primary limonene intermediate in the non-catalytic degradation of polyisoprene rubbers, and a reaction temperature of 460 °C maximized limonene yield to 588.6 mg/g for natural rubber and 546.2 mg/g for Eucommia rubber. Over a Pt/C catalyst loaded in the second stage, the limonene intermediate produced from the first-stage reactor can be completely hydrogenated, giving a 642.7 mg/g yield of jet-fuel range C 10 cycloalkane with 83.6% selectivity. The depolymerization mechanism of polyisoprene rubbers was thoroughly studied, and a competitive reaction between limonene hydrogenation and limonene dehydrogenation was observed. This is the first report on producing C 10 cycloalkane from natural rubbers via a cascade hydropyrolysis and hydrogenation process, providing a promising strategy to upcycle polyisoprene rubbers into bio-jet fuels.

30 DIRECT ENERGY CONVERSION↗

Cascade Defect Evolution Processes: Comparison of Atomistic Methods

Determining the defect evolution beyond the molecular dynamics (MD) time scale is critical in bridging the gap between atomistic simulations and experiments. The recently developed self-evolving atomistic kinetic Monte Carlo (SEAKMC) method provides new opportunities to simulate long-term defect evolution with MD-like fidelity. In this study, SEAKMC is applied to investigate the cascade defect evolution in bcc iron. First, the evolution of a vacancy rich region is simulated and compared with results obtained using autonomous basin climbing (ABC) +KMC and kinetic activation-relaxation technique (kART) simulations. Previously, it is found the results from kART are orders of magnitude faster than ABC+KMC. The results obtained from SEAKMC are similar to kART but the time predicted is about one order of magnitude faster than kART. The fidelity of SEAKMC is confirmed by statistically relevant MD simulations at multiple higher temperatures, which proves that the saddle point sampling is close to complete in SEAKMC. The second is the irradiation-induced formation of C15 Laves phase nano-size defect clusters. In contrast to previous studies, which claim the defects can grow by capturing self-interstitials, we found these highly stable clusters can transform to <111> glissile configuration on a much longer time scale. Finally, cascade-annealing simulations using SEAKMC is compared with traditional object KMC (OKMC) method. SEAKMC predicts substantially fewer surviving defects compared with OKMC. The possible origin of this difference is discussed and a possible way to improve the accuracy of OKMC based on SEAKMC results is outlined. These studies demonstrate the atomistic fidelity of SEAKMC in comparison with other on-the-fly KMC methods and provide new information on long-term defect evolution in iron.

Xu, Haixuan↗

Defect structures induced by high-energy displacement cascades in γ uranium

Displacement cascade simulations were conducted for the c uranium system based on molecular dynamics. A recently developed modified embedded atom method (MEAM) potential was employed to replicate the atomic interactions while an embedded atom method (EAM) potential was adopted to help characterize the defect structures induced by the displacement cascades. The atomic displacement process was studied by providing primary knock-on atoms (PKAs) with kinetic energies from 1 keV to 50 keV. The influence of the PKA incident direction was examined. The defect structures were analyzed after the systems were fully relaxed. The states of the self-interstitial atoms (SIAs) were categorized into various types of dumbbells, the crowdion, and the octahedral interstitial. The voids were determined to have a polyhedral shape with {110} facets. The size distribution of the voids was also obtained. The results of this study not only expand the knowledge of the microstructural evolution in irradiated c uranium, but also provide valuable references for the radiation-induced defects in uranium alloy fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Role of compression metallization in UO 2 fission-product energy cascade track: Multiscale electron-phonon analyses

While the electronic stoppage of charged fission fragments is relatively well understood, the subsequent energy cascade is not. Recent efforts to investigate this cascade and predict the resulting damage have used a two-temperature model (TTM) of the electronic and phononic systems coupled with a classical molecular dynamics (MD) simulation of the crystal lattice. In order to accurately predict the track radius produced by a fission fragment in UO 2 , this model (TTM + MD) requires that UO 2 , an insulator, have metallic properties, e.g., a substantial electron thermal conductivity and heat capacity. However, it has been predicted that UO 2 becomes metallic under large pressures, and we perform ab initio (DFT-HSE) simulations to support this prediction. We show that the average U-U bond length decreases within and near the ion track during TTM + MD simulations, supporting the use of volume contraction to model the pressurized UO 2 cell. Additionally, we evaluate the electron, phonon, and electron-phonon coupling properties of UO 2 for variations in the pressure. In particular, we calculate the electronic heat capacity and thermal conductivity, and the electron-phonon energy coupling for use in subsequent TTM + MD simulations. The ab initio parameterized TTM + MD simulations provide a set of the track radii predictions which bracket and include the experimentally observed radii. The accuracy of the ab initio parameterized TTM + MD simulations depends on the pressure and degree of electron-phonon non-equilibrium assumed during the ab initio calculations. We suggest improvements to the current TTM + MD methodology in light of these results. Here we show that the pressure-induced transition of UO 2 from insulator to metal and subsequent energy transfer from the electronic to phononic systems can accurately explain radiation damage during swift, heavy ion stoppage in UO 2 . We make some additional observations regarding the accumulation and recombination of damage along the ion track and make comparison to the common SRIM model of ion stoppage and damage accumulation.

36 MATERIALS SCIENCE↗

Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels

The dislocation dense cellular structures observed in additively manufactured (AM) stainless steels can allow these materials to have enhanced strength and ductility compared to conventionally manufactured materials. Effective design of radiation resistant materials often necessitates creating microstructures containing of a high density of dislocations that act as sinks for radiation induced defects. This work uses molecular dynamics simulations to study the impact of pre-existing defects on radiation damage in stainless steel 316L fabricated by the laser powder bed fusion process. The evolution of synthetically generated dislocations in a crystal system in response to multiple radiation collision cascades suggest that dislocation dense regions reduce the probability of surviving point defects forming clusters. This finding seems to result from the dislocation cores’ ability to absorb point defects, thereby limiting the formation of clusters during the recombination phase. However, after successive cascades, the ability of the dislocation entanglement to prevent defect formation is diminished and defect cluster formation trends to an equilibrium. Accordingly, it is hypothesized that in an experimental setting the dislocation cells will initially act as neutral sinks for point defects, potentially delaying the onset of radiation damage effects; but, these structures will be degraded due to radiation-enhanced diffusion and lose their effectiveness at doses above 1.5–2 displacements per atom. Nevertheless, the ability to produce complex and feature-specific microstructures suggests promise for the design of radiation tolerant materials using AM methods.

36 MATERIALS SCIENCE↗

Cascade CO 2 electroreduction enables efficient carbonate-free production of ethylene

CO 2 electroreduction provides a route to convert waste emissions into chemicals such as ethylene (C 2 H 4 ). However, the direct transformation of CO 2 -to-C 2 H 4 suffers from CO 2 loss to carbonate, consuming up to 72% of energy input. A cascade approach—coupling a solid-oxide CO 2 -to-CO electrochemical cell (SOEC) with a CO-to-C 2 H 4 membrane electrode assembly (MEA)—would eliminate CO 2 loss to carbonate. However, this approach requires a CO-to-C 2 H 4 MEA with energy efficiency well beyond demonstrations to date. Focusing on the MEA, in this study we find that an N-tolyl substituted tetrahydro-bipyridine film improves the stabilization of key reaction intermediates, while an SSC ionomer enhances CO transport to the Cu surface, enabling a C 2 H 4 faradaic efficiency of 65% at 150 mA cm –2 for 110 h. Demonstrating a cascade SOEC-MEA approach, we achieve CO 2 -to-C 2 H 4 with a ~48% reduction in energy intensity compared with the direct route. We further reduce the energy intensity by coupling CO electroreduction (CORR) with glucose electrooxidation.

10 SYNTHETIC FUELS↗