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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Performance of ePix10K, a high dynamic range, gain auto-ranging pixel detector for FELs

ePix10K is a hybrid pixel detector developed at SLAC for demanding free-electron laser (FEL) applications, providing an ultrahigh dynamic range (245 eV to 88 MeV) through gain auto-ranging. It has three gain modes (high, medium and low) and two auto-ranging modes (high-to-low and medium-to-low). The first ePix10K cameras are built around modules consisting of a sensor flip-chip bonded to 4 ASICs, resulting in 352 × 384 pixels of 100 µm x 100 µm each. We present results from extensive testing of three ePix10K cameras with FEL beams at LCLS, resulting in a measured noise floor of 245 eV rms, or 67 e - equivalent noise charge (ENC), and a range of 11 000 photons at 8 keV. We demonstrate the linearity of the response in various gain combinations: fixed high, fixed medium, fixed low, auto-ranging high to low, and auto-ranging medium-to-low, while maintaining a low noise (well within the counting statistics), a very low cross-talk, perfect saturation response at fluxes up to 900 times the maximum range, and acquisition rates of up to 480 Hz. Finally, we present examples of high dynamic range x-ray imaging spanning more than 4 orders of magnitude dynamic range (from a single photon to 11 000 photons/pixel/pulse at 8 keV). Achieving this high performance with only one auto-ranging switch leads to relatively simple calibration and reconstruction procedures. The low noise levels allow usage with long integration times at non-FEL sources. ePix10K cameras leverage the advantages of hybrid pixel detectors with high production yield and good availability, minimize development complexity through sharing the hardware, software and DAQ development with all other versions of ePix cameras, while providing an upgrade path to 5 kHz, 25 kHz and 100 kHz in three steps over the next few years, matching the LCLS-II requirements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Long-Range Ordered Amorphous Atomic Chains as Building Blocks of a Superconducting Quasi-One-Dimensional Crystal

Crystalline and amorphous structures are two of the most common solid-state phases. Crystals having orientational and periodic translation symmetries are usually both short-range and long-range ordered, while amorphous materials have no long-range order. Short-range ordered but long-range disordered materials are generally categorized into amorphous phases. In contrast to the extensively studied crystalline and amorphous phases, the combination of short-range disordered and long-range ordered structures at the atomic level is extremely rare and so far has only been reported for solvated fullerenes under compression. Here, a report on the creation and investigation of a superconducting quasi-1D material with long-range ordered amorphous building blocks is presented. Using a diamond anvil cell, monocrystalline (TaSe4)(2)I is compressed and a system is created where the TaSe(4)atomic chains are in amorphous state without breaking the orientational and periodic translation symmetries of the chain lattice. Strikingly, along with the amorphization of the atomic chains, the insulating (TaSe4)(2)I becomes a superconductor. The data provide critical insight into a new phase of solid-state materials. The findings demonstrate a first ever case where superconductivity is hosted by a lattice with periodic but amorphous constituent atomic chains.

combination of crystalline and amorphous structure↗
DOE OSTI2023

Rapidly Changing Range Limits in a Warming World: Critical Data Limitations and Knowledge Gaps for Advancing Understanding of Mangrove Range Dynamics in the Southeastern USA

Climate change is altering species’ range limits and transforming ecosystems. For example, warming temperatures are leading to the range expansion of tropical, cold-sensitive species at the expense of their cold-tolerant counterparts. In some temperate and subtropical coastal wetlands, warming winters are enabling mangrove forest encroachment into salt marsh, which is a major regime shift that has significant ecological and societal ramifications. Here, we synthesized existing data and expert knowledge to assess the distribution of mangroves near rapidly changing range limits in the southeastern USA. We used expert elicitation to identify data limitations and highlight knowledge gaps for advancing understanding of past, current, and future range dynamics. Mangroves near poleward range limits are often shorter, wider, and more shrublike compared to their tropical counterparts that grow as tall forests in freeze-free, resource-rich environments. The northern range limits of mangroves in the southeastern USA are particularly dynamic and climate sensitive due to abundance of suitable coastal wetland habitat and the exposure of mangroves to winter temperature extremes that are much colder than comparable range limits on other continents. Thus, there is need for methodological refinements and improved spatiotemporal data regarding changes in mangrove structure and abundance near northern range limits in the southeastern USA. Advancing understanding of rapidly changing range limits is critical for foundation plant species such as mangroves, as it provides a basis for anticipating and preparing for the cascading effects of climate-induced species redistribution on ecosystems and the human communities that depend on their ecosystem services.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Barium titanate nanoparticles: Short-range lattice distortions with long-range cubic order

Barium titanate (BTO) nanoparticles (sizes 10 to 500 nm) exhibit a displacement of the Ti atom from the center of the Perovskite unit cell as inferred from synchrotron X-ray diffraction patterns (XRD) analyzed using atomic pair distribution functions (PDFs). Fits to PDFs acquired at temperatures of 20° to 220°C indicate that these Ti displacements (~ 0.1 Å) are comparable to or even greater than those in the bulk material. Moreover, these displacements persist at temperatures well above 120°C where the tetragonal to pseudo-cubic phase transition occurs in the bulk. Tetragonal Raman spectral lines were observed for all sizes of these BTO nanoparticles and confirm a distorted unit cell up to 120°C. Above 120°C, the small BTO nanoparticles (10, 50, 100 nm) continue to display tetragonal Raman lines, though with slowly decreasing amplitudes as the temperature rises. In contrast, the tetragonal Raman lines of large BTO nanoparticles (300, 400, 500 nm) disappear abruptly above 120°C, suggestive of bulk material. Indeed, fits to large-particle X-ray PDFs over the range 20-60 Å reveal a sharp, long-range structural change toward a cubic lattice at 120°C, again consistent with bulk material. This sharp, long-range structural change is absent in the small particles. In fact, laboratory XRD Bragg peak profiles for the small BTO particles appear to be singlets at 20°C, indicating that significant long-range cubic order already exists at room temperature. As temperature rises, this long-range cubic order is gradually reinforced as inferred from long-range fits of the small particle PDFs. By combining information from X-ray PDFs, Raman spectra, and Bragg peak profiles, we conclude that small BTO nanoparticles exhibit both short-range (unit-cell) distortion and long-range (mesoscale) cubic order from 20° to 220°C, while the large nanoparticles behave as bulk material, differing from small particles only by exhibiting long-range tetragonal order below 120°C and a mesoscale structural phase change at 120°C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water

We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long-range Coulomb interactions and for a well-chosen reference system with short-range intermolecular interactions. Analyzing results using concepts from Local Molecular Field (LMF) theory and the recently proposed AI-based analysis tool “State predictive information bottleneck” (SPIB), we show that the system with short-range interactions can accurately reproduce the transition rate for the dissociation process, the dynamics for moving between the underlying metastable states, and the transition state ensemble. Contributions from long-range interactions can be largely neglected for these processes because long-range forces from the direct interionic Coulomb interactions are almost completely canceled (>90%) by those from solvent interactions over the length scale where the transition takes place. Thus, for this important monovalent ion-pair system, short-range forces alone are able to capture detailed consequences of the collective solvent motion, allowing the use of physically suggestive and computationally efficient short-range models for the dissociation event. Here, we believe that the framework here should be applicable to disentangling mechanisms for more complex processes such as multivalent ion disassociation, where previous work has suggested that long-range contributions may be more important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Taming the fixed-node error in diffusion Monte Carlo via range separation

By combining density-functional theory (DFT) and wave function theory via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact multi-determinant trial wave functions. In particular, we combine here short-range exchange-correlation functionals with a flavor of selected configuration interaction known as configuration interaction using a perturbative selection made iteratively (CIPSI), a scheme that we label RS-DFT-CIPSI. One of the take-home messages of the present study is that RS-DFT-CIPSI trial wave functions yield lower fixed-node energies with more compact multi-determinant expansions than CIPSI, especially for small basis sets. Indeed, as the CIPSI component of RS-DFT-CIPSI is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points, the number of determinants in the trial wave function required to reach a given accuracy is significantly reduced as compared to a conventional CIPSI calculation. Importantly, by performing various numerical experiments, we evidence that the RS-DFT scheme essentially plays the role of a simple Jastrow factor by mimicking short-range correlation effects, hence avoiding the burden of performing a stochastic optimization. Considering the 55 atomization energies of the Gaussian-1 benchmark set of molecules, we show that using a fixed value of mu = 0.5 bohr(-1) provides effective error cancellations as well as compact trial wave functions, making the present method a good candidate for the accurate description of large chemical systems.

Scemama, Anthony↗
DOE OSTI2020

Development and Demonstration of a Class 6 Range-Extended Electric Vehicle for Commercial Pickup and Delivery Operation: Preprint

Range-extended hybrids are an attractive option for medium- and heavy-duty commercial vehicle fleets because they offer the efficiency of an electrified powertrain with the driving range of a conventional diesel powertrain. The vehicle essentially operates as if it was purely electric for most trips, while ensuring that all commercial routes can be completed in any weather conditions or geographic terrain. Fuel use and point-source emissions can be significantly reduced, and in some cases eliminated, as many shorter routes can be fully electrified with this architecture. Under a U.S. Department of Energy (DOE)-funded project for Medium- and Heavy-Duty Vehicle Powertrain Electrification, Cummins has developed a plug-in hybrid electric Class 6 truck with a range-extending engine designed for pickup and delivery application. The National Renewable Energy Laboratory (NREL) assisted by developing representative workday drive cycles for Class 6 operation and an adapted cycle to enable vehicle track testing. A novel, automated driving system was utilized by Southwest Research Institute (SwRI) to improve the repeatability of the track testing conducted to quantify vehicle energy consumption. Cummins used a drivetrain model to design the hybrid control system for increased fuel savings. The control system functionality and fuel savings objective of 50% or more were confirmed by track testing described in this paper.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Measurements of long-range two-particle correlation over a wide pseudorapidity range in p–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

Correlations in azimuthal angle extending over a long range in pseudorapidity between particles, usually called the “ridge” phenomenon, were discovered in heavy-ion collisions, and later found in pp and p–Pb collisions. In large systems, they are thought to arise from the expansion (collective flow) of the produced particles. Extending these measurements over a wider range in pseudorapidity and final-state particle multiplicity is important to understand better the origin of these long-range correlations in small collision systems. In this Letter, measurements of the long-range correlations in p–Pb collisions at $\sqrt{^SNN}$ = 5.02 TeV are extended to a pseudorapidity gap of Δη ~ 8 between particles using the ALICE forward multiplicity detectors. After suppressing non-flow correlations, e.g., from jet and resonance decays, the ridge structure is observed to persist up to a very large gap of Δη ~ 8 for the first time in p–Pb collisions. This shows that the collective flow-like correlations extend over an extensive pseudorapidity range also in small collision systems such as p–Pb collisions. The pseudorapidity dependence of the second-order anisotropic flow coefficient, v 2 (η), is extracted from the long-range correlations. The v 2 (η) results are presented for a wide pseudorapidity range of –3.1 < η < 4.8 in various centrality classes in p–Pb collisions. To gain a comprehensive understanding of the source of anisotropic flow in small collision systems, the v 2 (η) measurements are compared with hydrodynamic and transport model calculations. The comparison suggests that the final-state interactions play a dominant role in developing the anisotropic flow in small collision systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Measured Performance of Over the Range Microwave Range Hoods

The California residential building code requires kitchen exhaust ventilation to protect indoor air quality. The requirement can be met with a kitchen exhaust fan or a range hood that conforms to airflow and sound specifications based on certified, standard test results. Appliances that integrate an exhaust fan with an over the range microwave (OTRs) are popular for their space saving utility; but for years there were none with the certified performance data required for building code compliance. This project, initiated during that period, aimed to evaluate OTR models found in new California homes and compare their performance to range hoods that minimally met code requirements. The study aimed to expand on limited information available about OTR performance with a particular focus on measuring the fraction of cooktop-generated air pollutants that are captured and removed by the exhaust devices, a parameter called “capture efficiency”. Airflow and capture efficiency (CE) were measured in a simulated kitchen in Berkeley Lab’s FLEXLAB facility. Airflows were measured using several variations of a balanced-pressure flow method (Walker et al. 2001) including a protocol that had been used in the California Healthy Efficient New Gas Homes (HENGH) field study. Measurements were made for six OTRs observed in the field study, including three with certified test results (published after the start of this project) for airflow and sound. Measurements were also made on two standard range hoods with comparable airflows and costs to the OTRs, when accounting for the microwave functionality. CE was measured using the CO 2 emitted from burners while heating pots of water (POW) as a tracer and calculating the ratio of added CO 2 in the exhaust flow over the total CO 2 generated from burning fuel. Results show that OTRs generally met the California code requirements for airflow, which are the same as those of the residential ventilation standard of ASHRAE. It was determined that the field protocol used in HENGH study homes was biased low by ~14% on average. The CE performance of OTRs tested in this study were consistent with those tested under controlled conditions in prior studies, showing CE increasing with airflow and being higher for emissions occurring at the back cooktop burner(s) compared with front burner emissions. The measured CE covered a range of 40% to 85% for the front burners and 60% to 100% for the back burners. The relationship of CE to airflow for OTRs was within the range of those found for standard range hoods in this study and prior studies, with the key caveat that OTRs appear to have more consistent CE performance for emissions on the front burner.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Comparative techno-economic analysis and process design for indirect liquefaction pathways to distillate-range fuels via biomass-derived oxygenated intermediates upgrading: Liquid Transportation Fuel Production via Biomass-derived Oxygenated Intermediates Upgrading

This paper presents a comparative techno-economic analysis (TEA) of five conversion pathways from biomass to gasoline-, jet-, and diesel-range hydrocarbons via indirect liquefaction with specific focus on pathways utilizing oxygenated intermediates. The four emerging pathways of interest are compared with one conventional pathway (Fischer-Tropsch) for the production of the hydrocarbon blendstocks. The processing steps of the four emerging pathways include: biomass to syngas via indirect gasification, gas cleanup, conversion of syngas to alcohols/oxygenates followed by conversion of alcohols/oxygenates to hydrocarbon blendstocks via dehydration, oligomerization, and hydrogenation. Conversion of biomass-derived syngas to oxygenated intermediates occurs via three different pathways, producing: 1) mixed alcohols over a MoS2 catalyst, 2) mixed oxygenates (a mixture of C2+ oxygenated compounds, predominantly ethanol, acetic acid, acetaldehyde, ethyl acetate) using an Rh-based catalyst, and 3) ethanol from syngas fermentation. This is followed by the conversion of oxygenates/alcohols to fuel-range olefins in two approaches: 1) mixed alcohols/ethanol to 1-butanol rich mixture via Guerbet reaction, followed by alcohol dehydration, oligomerization, and hydrogenation, and 2) mixed oxygenates/ethanol to isobutene rich mixture and followed by oligomerization and hydrogenation. The design features a processing capacity of 2,000 tonnes/day (2,205 short tons) of dry biomass. The minimum fuel selling prices (MFSPs) for the four developing pathways range from $3.40 to $5.04 per gasoline-gallon equivalent (GGE), in 2011 US dollars. Sensitivity studies show that MFSPs can be improved with co-product credits and are comparable to the commercial Fischer-Tropsch benchmark ($3.58/GGE). Overall, this comparative TEA study documents potential economics for the developmental biofuel pathways via mixed oxygenates.

Tan, Eric C. D.↗
DOE OSTI2018

Glass formation and short-range order structures in the BaS + La 2 S 3 + GeS 2 system

Infrared (IR) optical materials have enabled a broad range of optical sensing and measurement applications in the mid-wave and long-wave IR. Many IR transmitting glasses are based on covalently-bonded selenides and tellurides, such as As 2 Se 3 and GeTe 2 , which typically have relatively low glass transition temperatures (T g ) on the order of 200 to 350 °C. Many applications have working temperatures above the T g of these materials, which compels the development of new IR materials. This work studies the underlying short-range order (SRO) structure and glass formability of a new family of ionically-bonded sulfide glasses, xBaS + yLa 2 S 3 + (1-x-y)GeS 2 , to develop high T g optical materials with a broad IR transmission range. These sulfide glasses were produced by melting sulfide materials inside evacuated and sealed carbon-coated silica ampoules at 1150 °C for 12 hours and quenching to room temperature to form glass. Glass samples were then characterized by IR and Raman spectroscopies and differential thermal analysis (DTA). It was found that by increasing the modifier concentration, the predominantly Ge 4 SRO units, the superscript defines the number of bridging sulfur (BS) ions in the tetrahedral network found in GeS 2 glasses, are ultimately converted to Ge 0 units at > 40 mol% network modifier content through the generation of non-bridging sulfur (NBS) ions. These molecular ionic units still form a glassy network, with some of the highest reported T g values to date for a pure sulfide glass. This suggests that this composition has strong ionic bonds between negatively-charged tetrahedral SRO units and the positively-charged modifier cations. While the glass network is depolymerized in the high modifier content glasses though the formation of a high concentration of molecular ionic Ge 0 SRO groups, they are, nevertheless, homogeneous glassy materials that exhibit the largest T g and ΔT (difference between crystallization temperature, T c , and T g ) values of glasses in this system, making them the optimal glasses for high T g IR optical components, including, potentially, refractory IR optical fibers.

non-crystalline solids, glass formation↗
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Miller Range 090340 and 090206 meteorites: Identification of new brachinite-like achondrites with implications for the diversity and petrogenesis of the brachinite clan

Miller Range (MIL) 090340 and MIL 090206 are olivine-rich achondrites originally classified as ureilites. We investigate their petrography, mineral compositions, olivine Cr valences, equilibration temperatures, and (for MIL 090340) oxygen isotope compositions, and compare them with ureilites and other olivine-rich achondrites. We conclude that they are brachinite-like achondrites that provide new insights into the petrogenesis of brachinite clan meteorites. MIL 090340,6 has a granoblastic texture and consists of ~97 modal % by area olivine (Fo = molar Mg/[Mg+Fe] = 71.3 ± 0.6). It also contains minor to trace augite, chromite, chlorapatite, orthopyroxene, metal, troilite, and terrestrial Fe-oxides. Approximately 80% by area of MIL 090206,5 has a granoblastic texture of olivine (Fo 72.3 ± 0.1) plus minor augite and chromite, similar to MIL 090340 but also containing minor plagioclase. The rest of the section consists of a single crystal of orthopyroxene (~11 × 3 mm), poikilitically enclosing rounded grains of olivine (Fo = 76.1 ± 0.6), augite, chromite, metal, and sulfide. Equilibration temperatures for MIL 090340 and MIL 090206, calculated from olivine-spinel, olivine-augite, and two-pyroxene thermometry range from ~800 to 930 °C. In both samples, symplectic intergrowths of Ca-poor orthopyroxene + opaque phases (Fe-oxides, sulfide, metal) occur as rims on and veins/patches within olivine. Before terrestrial weathering, the opaques were probably mostly sulfide, with minor metal. All petrologic properties of MIL 090340 and MIL 090206 are consistent with those of brachinite clan meteorites, and largely distinct from those of ureilites. Oxygen isotope compositions of olivine in MIL 090340 (δ 18 O = 5.08 ± 0.30‰, δ 17 O = 2.44 ± 0.21‰, and Δ 17 O = -0.20 ± 0.12‰) are also within the range of brachinite clan meteorites, and well distinguished from ureilites. Olivine Cr valences in MIL 090340 and the granoblastic area of MIL 090206 are 2.57 ± 0.06 and 2.59 ± 0.07, respectively, similar to those of three brachinites also analyzed here (Brachina, Hughes 026, Nova 003). They are higher than those of olivine in ureilites, even those containing chromite. The valence systematics of MIL 090340, MIL 090206, and the three analyzed brachinites (lower Fo = more oxidized Cr) are consistent with previous evidence that brachinite-like parent bodies were inherently more oxidized than the ureilite parent body. The symplectic orthopyroxene + sulfide/metal assemblages in MIL 090340, MIL 090206, and many brachinite clan meteorites have superficial similarities to characteristic “reduction rims” in ureilites. However, they differ significantly in detail. They likely formed by reaction of olivine with S-rich fluids, with only minor reduction. MIL 090340 and the granoblastic area of MIL 090206 are similar in modal mineralogy and texture to most brachinites, but have higher Fo values typical of brachinite-like achondrites. The poikilitic pyroxene area of MIL 090206 is more typical of brachinite-like achondrites. The majority of their properties suggest that MIL 090340 and MIL 090206 are residues of low-degree partial melting. The poikilitic area of MIL 090206 could be a result of limited melt migration, with trapping and recrystallization of a small volume of melt in the residual matrix. Finally, these two samples are so similar in mineral compositions, Cr valence, and cosmic ray exposure ages that they could be derived from the same lithologic unit on a common parent body.

58 GEOSCIENCES↗
DOE OSTI2019

Observations of Long-Range and Short-Range Wakefield Effects on Electron-Beam Dynamics in TESLA-type SCRF Cavities

The Fermilab Accelerator Science and Technology (FAST) facility has a unique configuration of a photocathode rf gun beam injecting two TESLA-type single cavities (CC1 and CC2) in series prior to the cryomodule. Beam propagation off axis in these cavities can result in both long-range and short-range transverse wakefields which can lead to emittance dilution within the macropulses and micropulses, respectively. Two configurations of a Hamamatsu C5680 streak camera viewing a downstream OTR screen were utilized to track centroid shifts during the macropulse (framing mode) for the long-range case and during the micropulse for the short-range case (~10-micron spatial resolution and 2-ps temporal resolution). Steering off axis before CC1, resulted in a 100-kHz bunch centroid oscillation within the macropulse that was detected by the downstream rf BPMs and the streak camera*. At 500 pC/b, 50b, and 4-mrad off-axis vertical steering into CC2, we observed an ~ 100-micron head -tail centroid shift in the streak camera image y(t) profiles which we attributed to a short-range wakefield effect. Additional results for kick-angle compensations and model results will be presented.

43 PARTICLE ACCELERATORS↗