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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The high dynamic range pixel array detector (HDR-PAD): Concept and design

Experiments at storage ring light sources as well as at next-generation light sources increasingly require detectors capable of high dynamic range operation, combining low-noise detection of single photons with large pixel well depth. XFEL sources in particular provide pulse intensities sufficiently high that a purely photon-counting approach is impractical. The High Dynamic Range Pixel Array Detector (HDR-PAD) project aims to provide a dynamic range extending from single-photon sensitivity to 10{sup 6} photons/pixel in a single XFEL pulse while maintaining the ability to tolerate a sustained flux of 10{sup 11} ph/s/pixel at a storage ring source. Achieving these goals involves the development of fast pixel front-end electronics as well as, in the XFEL case, leveraging the delayed charge collection due to plasma effects in the sensor. A first prototype of essential electronic components of the HDR-PAD readout ASIC, exploring different options for the pixel front-end, has been fabricated. Here, the HDR-PAD concept and preliminary design will be described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tunnel diode resonator for precision magnetic susceptibility measurements in a mK temperature range and large DC magnetic fields

Precision radio-frequency measurements of the magnetic susceptibility using the tunnel diode resonator (TDR) technique are used to study the delicate effects in magnetic and superconducting materials. High resolution (in ppb range) measurements are particularly important for studies of the London and Campbell penetration depths in a superconductor and for the investigation of magnetic transitions in (anti)ferromagnets. Due to the small rf magnetic-excitation in a mOe range, the TDR is especially useful at low-temperatures in a mK range, if Joule heating generated in the TDR circuitry is efficiently removed and the circuit is stabilized with sub-mK precision. Unfortunately, the circuit has significant magnetic field dependence, and therefore, most of the precision TDR measurements at low-temperatures were conducted in zero magnetic field. In this work, we describe the design of a setup for precision TDR measurements in a dilution refrigerator down to ~40 mK with a 14 T superconducting magnet. The key features of our design are the separated electronics components and the placement of the most field sensitive parts in the field-compensated zone far from the center of solenoid as well as the heat-sinking at a higher temperature stage. As a result, the performance of the working setup is demonstrated using several superconductors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

On the new universality class in structurally disordered n -vector model with long-range interactions

We study a stability boundary of a region where nontrivial critical behavior of an n-vector model with long-range power-law decaying interactions is induced by the presence of a structural disorder (e.g., weak quenched dilution). This boundary is given by the marginal dimension of the order parameter nc dependent on space dimension, d, and a control parameter of the interaction decay, σ, below which the model belongs to the new dilution-induced universality class. Exploiting the Harris criterion and recent field theoretical renormalization group results for the pure model with long-range interactions, we get nc as a three loop ɛ = 2σ – d-expansion. We provide numerical values for nc applying series resummation methods. Our results show that not only the Ising systems (n = 1) can belong to the new disorder-induced long-range universality class at d = 2 and 3.

Physics↗
DOE OSTI2021

Characterization of Agfa Structurix series D4 and D3sc x-ray films in the 0.7–4.6 keV energy range

X-ray films remain a key asset for high-resolution x-ray spectral imaging in high-energy-density experiments conducted at the National Ignition Facility (NIF). The soft x-ray Opacity Spectrometer (OpSpec) fielded at the NIF has an elliptically shaped crystal design that measures x rays in the 900–2100 eV range and currently uses an image plate as the detecting medium. However, Agfa D4 and D3sc x-ray films’ higher spatial resolution provides increased spectral resolution to the data over the IP-TR image plates, driving the desire for regular use of x-ray film as a detecting medium. The calibration of Agfa D4 x-ray film for use in the OpSpec is communicated here. These calibration efforts are vital to the accuracy of the NIF opacity measurements and are conducted in a previously un-studied x-ray energy range under a new film development protocol required by NIF. The absolute response of Agfa D4 x-ray film from 705 to 4620 eV has been measured using the Nevada National Security Site Manson x-ray source. A broader range of energies was selected to compare results with previously published data. The measurements were taken using selected anodes, filters, and applied voltages to produce well-defined energy lines.

Dutra, E. C. (ORCID:0000000167649195)↗
DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Kinetic simulation of a 50 mTorr capacitively coupled argon discharge over a range of frequencies and comparison to experiments

The effect of driving frequency in the range of 13.56–73 MHz on electron energy distribution and electron heating modes in a 50 mTorr capacitively coupled argon plasma discharge is studied using 1D-3V particle-in-cell simulations. Calculated electron energy probability functions exhibit three distinct “temperatures” for low-, mid-, and high-energy electrons at all the studied driving frequencies. When compared to published experimental data, the calculated probability functions show a reasonable agreement for the energy range resolved in the measurements (about 2–10 eV). Discrepancies due to limitations in experimental energy resolution outside this range lead to differences between computational and experimental values of the electron number density determined from the distribution functions, and the predicted effective electron temperature is within 25% of experimental values. The impedance of the discharge is interpreted in terms of a homogeneous equivalent circuit model, and the driving frequency dependence of the inferred combined sheath thickness is found to obey a known, theoretically derived, power law. The average power transferred from the field to the electrons (electron heating) is computed, and a region of negative heating near the sheath edge, particularly at higher driving frequencies, is identified. Analysis of the electron momentum equation shows that electron inertia, which on temporal averaging would be zero in a linear regime, is responsible for negative values of power deposition near the sheath edge at high driving frequencies due to the highly nonlinear behavior of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
DOE OSTI2026

Burn mode signatures enabled by high dynamic range fusion reaction history

The evolution of the fusion burn of a compressed inertial confinement fusion (ICF) implosion gives information about the evolution of the temperature, mass, and volume of the hot spot. Currently, the fusion reaction history has been measured with about a decade of dynamic range, giving information about just the peak of the fusion burn. There are proposals for extending the dynamic range to 1000×, measuring the rising edge of the burn earlier in time. Using fusion hot spot theory and a set of ICF simulations, we identify and categorize different stages of fusion burn and what signatures could be measured. For ice layered implosions, the details, conditions, and dynamics of the fusion burn propagation could be observed. For double shell and OMEGA scale implosions, the evolution of the final compression and rebounding shock before ignition could be observed. Higher dynamic range expands investigation into the logarithmic derivative, α, as a signature of various mechanisms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Visible-range hybrid femtosecond systems based on a XeF(C-A) amplifier: state of the art and prospects

Results of experimental and theoretical investigations of the hybrid (solid state/gas) visible-range femtosecond systems THL-100 (IHCE SB RAS) and THL-30 (P.N. Lebedev Physics Institute) based on a Ti : sapphire front end and a photochemical XeF(C-A) amplifier are reported. The front end generates 50-fs optical pulses with the second-harmonic (475 nm) energy of up to 5 mJ. The active medium of the amplifier is produced in a mixture XeF{sub 2} - N{sub 2} subjected to VUV radiation of xenon excited by an electron beam. The computer model is developed for calculating parameters of the XeF(C - A) amplifier, which is in a good agreement with experiments. In the THL-100 system with the 25-cm output aperture of the XeF(C-A) amplifier, a record visible-range femtosecond radiation peak power of 14 GW was obtained in a 50-fs pulse with the time contrast of above 10{sup 8}. The measured power of an amplified spontaneous emission of the XeF(C-A) amplifier in the angle of 0.2 mrad was 32 W. The result obtained testifies that the hybrid approach to the development of ultrahigh-power systems provides a high time contrast of radiation (greater than 10{sup 12} for the projected peak power of 100 TW). In the THL-30 system, prospects for shortening an amplified femtosecond pulse are studied and it is experimentally shown that by compensating a third-order dispersion in a hybrid system one can obtain pulses with duration of at least 27 fs with a recompression of amplified pulses in bulk glass. Also, a new phenomenon was observed of spectrum broadening and self-compression of negatively chirped femtosecond pulses in the visible range under a nonlinear interaction of wide-aperture beams with fused silica. This result opens prospects for development of the new methods of selfcompression for femtosecond pulses that are lacking physical limitations on pulse energy and realisation of self-compression of amplified pulses in the output window of the XeF(C-A) amplifier. (extreme light fields and their applications)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Combined optical parametric oscillator with continuous tuning of radiation wavelength in the spectral range 2.5–10.8 μm

A combined optical parametric oscillator (OPO) with continuous tuning of the radiation wavelength in the spectral range 2.5–10.8 μm, optically pumped with the radiation from a Q -switched Nd : YLF laser (1.053 μm), is developed and tested. The oscillation is provided by an OPO1 based on a MgO : PPLN ‘fan-out’ structure in the spectral region 2.5–4.5 μm and by an OPO2 based on HgGa{sub 2}S{sub 4} nonlinear crystals in the spectral region 4.18–10.8 μm, respectively. The angles of phase matching are measured for the HgGa{sub 2}S{sub 4} crystals in the spectral range 4.18–10.8 μm for the type II conversion (eo-e), which virtually coincide with the calculated ones. The experimental absorption spectra of a gas mixture in the range 2.5–10.8 μm obtained using a gas-filled sealed-off photoacoustic cell are presented. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Subwavelength diffraction gratings in the visible spectral range

We report the results of computer calculations and measurements of subwavelength diffraction gratings in the visible range of the radiation spectrum. The influence of various grating parameters (duty cycle, microrelief shape and depth, material, angle of incidence, wavelength, and radiation polarisation) on the diffraction efficiency is studied. A distinctive feature of the subwavelength gratings in question is that the entire diffracted energy of the beam is redistributed into the zero and –1st orders. It is found that the zero order can be suppressed by choosing the depth and shape of the grating relief. The subwavelength gratings with a period of 400 nm are fabricated and measurements are performed using lasers and laser diodes emitting in the visible wavelength range. High diffraction efficiency into the –1st order (more than 70 %) is observed in a wide spectral range of 450 – 650 nm with an increase in the grating relief depth (at a depth of h = 80 nm). It is experimentally demonstrated that under certain conditions, the plasmon resonance effect arises, in which total absorption of incident radiation takes place. The optical elements considered can be used in image processing systems, projection displays, in the development of various sensors, etc. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Scanning spectrometer/monochromator for a wavelength range of 50 – 330 Å

A flat-field scanning spectrometer/monochromator of the Hettrick – Underwood type is implemented for a wavelength range λ ≈ 50 – 330 Å. The optical arrangement of the spectrograph comprises a focusing spherical (R = 6000 mm) mirror, mounted at a grazing angle of 8.34 °, and a grazing-incidence plane varied line-space (VLS) grating operating for a constant deflection angle of 16.68 °. The entrance and output slits of the instrument are immobile, and the focal distance varies only slightly over its operating spectral range. The short-wavelength boundary of the operating range is determined by the spectral source brightness and the reflection coefficients of the grating and the mirror rather than by defocusing. Laser-produced plasma spectra excited by a focused laser beam (0.5 J, 8 ns, 1.06 μm) are recorded. A spectral resolving power λ/δλ = 1300 is demonstrated at a wavelength of 182 Å. The configuration of the instrument of this type is suited to soft X-ray reflectometry and metrology with the use of laser-plasma and synchrotron radiation sources, and is perfectly compatible with modern CCD detectors. (x-ray spectrometer)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Imaging broadband soft X-ray transmission-grating spectrograph for a wavelength range λ > 111 Å

A family of aperiodic Mo/Be multilayer mirrors was designed for maximum uniform reflectivity in the ranges 111 – 138, 111 – 150, 111 – 200 and 111 – 222 Å at normal radiation incidence. The simulations took into account the existence of Mo-on-Be and Be-on-Mo transition layers. It was shown that the reflectivity may be as high as 10% in an octave wavelength range of 111 – 222 Å. We demonstrate the operation of an imaging transmission-grating spectrograph with a broadband Mo/Be multilayer mirror with a uniform reflectivity in the wavelength range 111 – 138 Å synthesised at the Institute for the Physics of Microstructures, RAS. The spectrograph was used to record the line spectra of multiply charged fluorine and magnesium ions from a laser-produced plasma. The role of the grating support structure in the formation of spectral source images is discussed. The spatial resolution of 50 μm is demonstrated. (laser applications and other topics in quantum electronics)

36 MATERIALS SCIENCE↗
DOE OSTI2018

Rapid growth of organic aerosol nanoparticles over a wide tropospheric temperature range

Nucleation and growth of aerosol particles from atmospheric vapors constitutes a major source of global cloud condensation nuclei (CCN). The fraction of newly formed particles that reaches CCN sizes is highly sensitive to particle growth rates, especially for particle sizes <10 nm, where coagulation losses to larger aerosol particles are greatest. Currnet results show that some oxidation products from biogenic volatile organic compounds are major contributors to particle formation and initial growth. However, whether oxidized organics contribute to particle growth over the broad span of tropospheric temperatures remains an open question, and quantitative mass balance for organic growth has yet to be demonstrated at any temperature. Here, in experiments performed under atmospheric conditions in the Cosmics Leaving Outdoor Droplets (CLOUD) chamber at the European Organization for Nuclear Research (CERN), we show that rapid growth of organic particles occurs over the range from – 25 ° C to 25 ° C. The lower extent of autoxidation at reduced temperatures is compensated by the decreased volatility of all oxidized molecules. This is confirmed by particle-phase composition measurements, showing enhanced uptake of relatively less oxygenated products at cold temperatures. We can reproduce the measured growth rates using an aerosol growth model based entirely on the experimentally measured gas-phase spectra of oxidized organic molecules obtained from two complementary mass spectrometers. We report that the growth rates are sensitive to particle curvature, explaining widespread atmospheric observations that particle growth rates increase in the single-digit-nanometer size range. Our results demonstrate that organic vapors can contribute to particle growth over a wide range of tropospheric temperatures from molecular cluster sizes onward.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Annihilation-limited long-range exciton transport in high-mobility conjugated copolymer films

A combination of ultrafast, long-range, and low-loss excitation energy transfer from the photoreceptor location to a functionally active site is essential for cost-effective polymeric semiconductors. Delocalized electronic wavefunctions along π-conjugated polymer (CP) backbone can enable efficient intrachain transport, while interchain transport is generally thought slow and lossy due to weak chain–chain interactions. In contrast to the conventional strategy of mitigating structural disorder, amorphous layers of rigid CPs, exemplified by highly planar poly(indacenodithiophene-co-benzothiadiazole) (IDT-BT) donor-accepter copolymer, exhibit trap-free transistor performance and charge-carrier mobilities similar to amorphous silicon. Here, we report long-range exciton transport in HJ -aggregated IDTBT thin-film, in which the competing exciton transport and exciton–exciton annihilation (EEA) dynamics are spectroscopically separated using a phase-cycling-based scheme and shown to depart from the classical diffusion-limited and strong-coupling regime. In the thin film, we find an annihilation-limited mechanism with ≪100% per-encounter annihilation probability, facilitating the minimization of EEA-induced excitation losses. In contrast, excitons on isolated IDTBT chains diffuse over 350 nm with 0.56 cm 2 s −1 diffusivity, before eventually annihilating with unit probability on first contact. We complement the pump–probe studies with temperature-dependent photocurrent and EEA measurements from 295 K to 77 K and find a remarkable correspondence of annihilation rate and photocurrent activation energies in the 140 K to 295 K temperature range.

Shi, Yuping (ORCID:0000000318289415)↗
DOE OSTI2017

A water-based fast integrated mobility spectrometer (WFIMS) with enhanced dynamic size range

We developed a water-based fast integrated mobility spectrometer (WFIMS) with enhanced dynamic size range. The WFIMS builds on two established technologies: the fast integrated mobility spectrometer and laminar flow water-based condensation methodology. Inside WFIMS, particles of differing electrical mobility are separated in a drift tube and subsequently enlarged through water condensation. Particle size and concentration are measured via digital imaging at a frame rate of 10 Hz. When we measure particles of different mobilities simultaneously, the WFIMS resolves particle diameters ranging from 8 to 580 nm within 1 s or less. The performance of WFIMS was characterized with differential mobility analyzer (DMA) classified (NH 4 ) 2 SO 2 particles with diameters ranging from 8 to 265 nm. The mean particle diameters measured by WFIMS were found to be in excellent agreement with DMA centroid diameters. Furthermore, detection efficiency of WFIMS was characterized using a condensation particle counter as a reference and is nearly 100% for particles with diameter greater than 8 nm. In general, measured and simulated WFIMS mobility resolutions are in good agreement. But, some deviations are observed at low particle mobilities, likely due to the non-idealities of the WFIMS electric field.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

NUMERICAL SIMULATION OF HOT ACCRETION FLOWS. I. A LARGE RADIAL DYNAMICAL RANGE AND THE DENSITY PROFILE OF ACCRETION FLOW

Numerical simulations of hot accretion flow, both hydrodynamical and magnetohydrodynamical, have shown that the mass accretion rate decreases with decreasing radius; consequently, the density profile of accretion flow becomes flatter than in the case of a constant accretion rate. This result has important theoretical and observational implications. However, because of technical difficulties, the radial dynamic range in almost all previous simulations usually spans at most two orders of magnitude. This small dynamical range, combined with the effects of boundary conditions, makes the simulation results suspect. In particular, the radial profiles of density and inflow rate may not be precise enough to be used to compare with observations. In this paper, we present a ''two-zone'' approach to expand the radial dynamical range from two to four orders of magnitude. We confirm previous results and find that from r{sub s} to 10{sup 4} r{sub s} the radial profiles of accretion rate and density can be well described by M-dot (r){proportional_to}r{sup s} and {rho}{proportional_to}r {sup -p}. The values of (s, p) are (0.48, 0.65) and (0.4, 0.85) for the viscous parameters {alpha} = 0.001 and {alpha} = 0.01, respectively. More precisely, the accretion rate is constant (i.e., s = 0) within {approx}10r{sub s}, but beyond 10r{sub s} we have s = 0.65 and 0.54 for {alpha} = 0.001 and 0.01, respectively. We find that the values of both s and p are similar in all numerical simulation works irrespective of whether a magnetic field is included or not and what kind of initial conditions are adopted. Such an apparently surprising ''common'' result can be explained by the most recent version of the adiabatic inflow-outflow model. The density profile we obtain is in good quantitative agreement with that obtained from the detailed observations and modeling of Sgr A* and NGC 3115. The origin and implications of such a profile will be investigated in a subsequent paper.

79 ASTRONOMY AND ASTROPHYSICS↗