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DOE OSTI2014

Generation of Free Oxygen Atoms O( 3 P) in Solution by Photolysis of 4-Benzoylpyridine N-Oxide

Laser flash photolysis of 4-benzoylpyridine N-oxide (BPyO) at 308 nm in aqueous solutions generates a triplet excited state 3 BPyO* that absorbs strongly in the visible, λ max 490 and 380 nm. 3 BPyO* decays with the rate law k decay /s -1 = (3.3 ± 0.9) × 10 4 + (1.5 ± 0.2) × 10 9 [BPyO] to generate a mixture of isomeric hydroxylated benzoylpyridines, BPy(OH), in addition to small amounts of oxygen atoms, O( 3 P). Molecular oxygen quenches 3 BPyO*, k Q = 1.4 × 10 9 M -1 s -1 , but the yields of O( 3 P) increase in O 2 -saturated solutions to 36%. Other triplet quenchers have a similar effect, which rules out the observed 3 BPyO* as a source of O( 3 P). It is concluded that O( 3 P) is produced from either 1 BPyO* or a short-lived, unobserved, higher energy triplet generated directly from 1 BPyO*. 3 BPyO* is reduced by Fe 2+ and by ABTS 2- to the radical anion BPyO .- which exhibits a maximum at 510 nm, ε = 2200 M -1 cm -1 . The anion engages in back electron transfer with ABTS .- with k = 1.7 × 109 M -1 s -1 . The same species can be generated by reducing ground state BPyO with . C(CH 3 ) 2 OH. The photochemistry of BPyO in acetonitrile is similar to that in aqueous solutions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A taxonomy for solar fuels generators

A number of approaches to solar fuels generation are being developed, each of which has associated advantages and challenges. Many of these solar fuels generators are identified as “photoelectrochemical cells” even though these systems collectively operate based on a suite of fundamentally different physical principles. To facilitate appropriate comparisons between solar fuels generators, as well as to enable concise and consistent identification of the state-of-the-art for designs based on comparable operating principles, we have developed a taxonomy and nomenclature for solar fuels generators based on the source of the asymmetry that separates photogenerated electrons and holes. Here, three basic device types have been identified: photovoltaic cells, photoelectrochemical cells, and particulate/molecular photocatalysts. We outline the advantages and technological challenges associated with each type, and provide illustrative examples for each approach as well as for hybrid approaches.

14 SOLAR ENERGY↗

DOE OSTI2025

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗

DOE OSTI2019

Smart household management systems with renewable generation to increase the operation profit of a microgrid

During the past few years, due to the growth of electric power consumption, generation costs as well as rises in the level of greenhouse gases efficiency bring special focus on distributed generation. Developing distributed generation resources, especially renewable energy resources, is one of the safest ways to solve such problem. These resources have been decentralised by being installed close to the houses producing few kilowatts. Therefore, there are no losses in transmission lines and provide response for demand. Based on their benefits, the use of such energy resources should be developed in the future, but its management and optimal use is a major challenge. This has become one of the main concerns ofenergy systems researchers. In the current study, an innovative model is provided as a strategic management. It is intended to optimise the operation in smart homes consisting of generation units such as a wind turbine, solar panels, storages, and un/controllable loads. The main objective of this optimisation management is to maximise microgrid profitability for 24 h. The overall results of the model proved that the profit of microgrid increased significantly.

Hakimi, Seyed Mehdi↗

DOE OSTI2013

Chemically reactive species in liquids generated by atmospheric-pressure plasmas and their roles in plasma medicine

Plasmas whose gas temperatures are close to room temperature may be generated in ambient air or a gas at atmospheric pressure with the use of low-frequency high voltage or low-power radio-frequency (RF) or microwave power applied to electrodes. Such plasmas can serve as a powerful source of free radicals and/or chemically reactive species that arise from atoms and molecules of the ambient gas. Recently use of such plasmas for medical purposes has attracted much attention as they can be implemented in possible medical devices that can cause blood coagulation, heal wounds, facilitate angiogenesis, sterilize surgical devices as well as living tissues without harming healthy cells, and selectively inactivate cancer cells. Especially of interest among reactive species generated by atmospheric-pressure plasmas (APP) are reactive oxygen species (ROS) and reactive nitrogen species (RNS) that are generated in liquid phase. Since most living tissues and cells are immersed in liquids (such as blood or culture media), reactive species generated by APPs in the gas phase are transported to the liquid phase and possibly converted to different types of reactive species therein before causing some influence on the tissues or cells. In this study, the rate equations are solved to evaluate concentrations of various reactive species in pure water that are originated by plasma reactions in atmosphere and possible effects of such species (including ROS/RNS) on living tissues and cells are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Spatial coherence measurements of non-resonant and resonant high harmonics generated in laser ablation plumes

We present measurements of the spatial coherence of the high-order harmonics generated in laser-produced ablation plumes. Harmonics were generated using 4 fs, 775 nm pulses with peak intensity 3 × 10{sup 14} W cm{sup −2}. Double-slit fringe visibilities in the range of ≈0.6–0.75 were measured for non-resonant harmonics in carbon and resonantly enhanced harmonics in zinc and indium. These are somewhat higher than the visibility obtained for harmonics generated in argon gas under similar conditions. This is attributed to lower time-dependent ionization of the plasma ablation targets compared to argon during the high harmonics generation process.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Development and performance evaluation of an electromagnetic-type shock wave generator for lipolysis

This study aims at the design and development of electromagnetic-type intermittent shock wave generation in a liquid. The shock wave generated is focused at a focal point through an acoustic lens. This hardware device mainly consists of a full-wave bridge rectifier, 6 capacitors, a spark gap, and a flat coil. A metal disk is mounted in a liquid-filled tube and is placed in close proximity to the flat coil. Due to the repulsive force existing between the coil and disk shock waves are generated, while an eddy current is induced in the metal disk. Some components and materials associated with the device are also described. By increasing the capacitance content to enhance electric energy level, a highly focused pressure can be achieved at the focal point through an acoustic lens in order to lyse fat tissue. Focused pressures were measured at the focal point and its vicinity for different operation voltages. The designed shock wave generator with an energy intensity of 0.0016 mJ/mm{sup 2} (at 4 kV) and 2000 firings or higher energy intensities with 1000 firings is found to be able to disrupt pig fat tissue.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Supercontinuum generation and lasing in thulium doped tellurite microstructured fibers

We report supercontinuum (SC) generation in Tm{sup 3+} doped tellurite microstructured fibers (TMFs) pumped by a 1.56 μm femtosecond fiber laser. In comparison with SC generation in undoped TMFs, the SC spectral bandwidth and the spectral intensity in the wavelength region of >1.9 μm are evidently enlarged in Tm{sup 3+} doped TMFs owing to the contribution of the combination of linear gain of Tm{sup 3+} and the nonlinear optical effects to spectral broadening. Furthermore, a transition from SC generation to 1.887 μm lasing (Tm{sup 3+}: {sup 3}F{sub 4}→{sup 3}H{sub 6} transition) is observed in Tm{sup 3+} doped TMFs by varying the pulse width of the pump laser from 0.29 to 3.47 ps, which gives the evidence of the above spectral broadening mechanism. This is the first observation of the transition from SC generation to lasing, to the best of our knowledge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Localized parallel parametric generation of spin waves in a Ni{sub 81}Fe{sub 19} waveguide by spatial variation of the pumping field

We present the experimental observation of localized parallel parametric generation of spin waves in a transversally in-plane magnetized Ni{sub 81}Fe{sub 19} magnonic waveguide. The localization is realized by combining the threshold character of parametric generation with a spatially confined enhancement of the amplifying microwave field. The latter is achieved by modulating the width of the microstrip transmission line which is used to provide the pumping field. By employing microfocussed Brillouin light scattering spectroscopy, we analyze the spatial distribution of the generated spin waves and compare it with numerical calculations of the field distribution along the Ni{sub 81}Fe{sub 19} waveguide. This provides a local spin-wave excitation in transversally in-plane magnetized waveguides for a wide wave-vector range which is not restricted by the size of the generation area.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Efficient multi-keV x-ray source generated by nanosecond laser pulse irradiated multi-layer thin foils target

A new target configuration is proposed to generate efficient multi-keV x-ray source using multiple thin foils as x-ray emitters. The target was constructed with several layers of thin foils, which were placed with a specific, optimized spacing. The thin foils are burned though one by one by a nanosecond-long laser pulse, which produced a very large, hot, underdense plasma. One-dimensional radiation hydrodynamic simulations show that the emission region and the multi-keV x-ray flux generated by multi-layer thin foil target are similar to that of the low-density gas or foam target, which is currently a bright multi-keV x-ray source generated by laser heating. Detailed analysis of a range of foil thicknesses showed that a layer-thickness of 0.1 μm is thin enough to generate an efficient multi-keV x-ray source. Additionally, this type of target can be easily manufactured, compared with the complex techniques for fabrication of low-density foam targets. Our preliminary experimental results also verified that the size of multi-keV x-ray emission region could be enhanced significantly by using a multi-layer Ti thin foil target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Improvement in thermal barriers to intense terahertz generation from photoconductive antennas

We study the generation of free-space terahertz (THz) pulses at low THz frequencies using 6H-SiC and 4H-SiC photoconductive antennas. We investigate the dependence of the THz electric field radiated from the biased SiC emitters on the applied bias field and on the incident optical fluence. In this work, bias fields as high as 32 kV/cm, and optical fluences up to 2.5 mJ/cm{sup 2} (for the 400 nm laser), and 7.5 mJ/cm{sup 2} (for the 800 nm laser) were used. THz generation with back- and front-side illumination of the antennas is also examined. It is found that the SiC antenna, when illuminated from the backside, generates higher THz electric fields. The performance of 6H-SiC and ZnSe photoconductive antennas are compared. We show that, taking advantage of the superior thermal properties of SiC compare with ZnSe, the THz output power generated with the 6H-SiC photoconductive antenna under optimum conditions is 2.3 times larger that with a ZnSe photoconductive antenna.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Medium term municipal solid waste generation prediction by autoregressive integrated moving average

Generally, solid waste handling and management are performed by municipality or local authority. In most of developing countries, local authorities suffer from serious solid waste management (SWM) problems and insufficient data and strategic planning. Thus it is important to develop robust solid waste generation forecasting model. It helps to proper manage the generated solid waste and to develop future plan based on relatively accurate figures. In Malaysia, solid waste generation rate increases rapidly due to the population growth and new consumption trends that characterize the modern life style. This paper aims to develop monthly solid waste forecasting model using Autoregressive Integrated Moving Average (ARIMA), such model is applicable even though there is lack of data and will help the municipality properly establish the annual service plan. The results show that ARIMA (6,1,0) model predicts monthly municipal solid waste generation with root mean square error equals to 0.0952 and the model forecast residuals are within accepted 95% confident interval.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Development of all-solid-state flash x-ray generator with photoconductive semiconductor switches

A compact, low-jitter, and high repetitive rate all-solid-state flash x-ray generator making use of photo conductive semiconductor switches was developed recently for the diagnostic purpose of some hydrokinetical experiments. The generator consisted of twelve stages of Blumlein pulse forming networks, and an industrial cold cathode diode was used to generate intense x-ray radiations with photon energy up to 220 keV. Test experiments showed that the generator could produce >1 kA electron beam currents and x-ray pulses with ∼40 ns duration under 100 Hz repetitive rates at least (limited by the triggering laser on hand), also found was that the delay time of the cathode explosive emission is crucial to the energy transfer efficiency of the whole system. In addition, factors affecting the diode impedance, how the switching synchronization and diode impedance determining the allowable operation voltage were discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Multi-bit quantum random number generation by measuring positions of arrival photons

We report upon the realization of a novel multi-bit optical quantum random number generator by continuously measuring the arrival positions of photon emitted from a LED using MCP-based WSA photon counting imaging detector. A spatial encoding method is proposed to extract multi-bits random number from the position coordinates of each detected photon. The randomness of bits sequence relies on the intrinsic randomness of the quantum physical processes of photonic emission and subsequent photoelectric conversion. A prototype has been built and the random bit generation rate could reach 8 Mbit/s, with random bit generation efficiency of 16 bits per detected photon. FPGA implementation of Huffman coding is proposed to reduce the bias of raw extracted random bits. The random numbers passed all tests for physical random number generator.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

New compact hohlraum configuration research at the 1.7 MA Z-pinch generator

A new compact Z-pinch x-ray hohlraum design with parallel-driven x-ray sources was experimentally demonstrated in a full configuration with a central target and tailored shine shields (to provide a symmetric temperature distribution on the target) at the 1.7 MA Zebra generator. This presentation reports on the joint success of two independent lines of research. One of these was the development of new sources – planar wire arrays (PWAs). PWAs turned out to be a prolific radiator. Another success was the drastic improvement in energy efficiency of pulsed-power systems, such as the Load Current Multiplier (LCM). The Zebra/LCM generator almost doubled the plasma load current to 1.7 MA. The two above-mentioned innovative approaches were used in combination to produce a new compact hohlraum design for ICF, as jointly proposed by SNL and UNR. Good agreement between simulated and measured radiation temperature of the central target is shown. Experimental comparison of PWAs with planar foil liners (PFL) - another viable alternative to wire array loads at multi-MA generators show promising data. Results of research at the University of Nevada Reno allowed for the study of hohlraum coupling physics at University-scale generators. The advantages of new hohlraum design applications for multi-MA facilities with W or Au double PWAs or PFL x-ray sources are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Improvement of force factor of magnetostrictive vibration power generator for high efficiency

We develop high power magnetostrictive vibration power generator for battery-free wireless electronics. The generator is based on a cantilever of parallel beam structure consisting of coil-wound Galfenol and stainless plates with permanent magnet for bias. Oscillating force exerted on the tip bends the cantilever in vibration yields stress variation of Galfenol plate, which causes flux variation and generates voltage on coil due to the law of induction. This generator has advantages over conventional, such as piezoelectric or moving magnet types, in the point of high efficiency, highly robust, and low electrical impedance. Our concern is the improvement of energy conversion efficiency dependent on the dimension. Especially, force factor, the conversion ratio of the electromotive force (voltage) on the tip velocity in vibration, has an important role in energy conversion process. First, the theoretical value of the force factor is formulated and then the validity was verified by experiments, where we compare four types of prototype with parameters of the dimension using 7.0 × 1.5 × 50 mm beams of Galfenol with 1606-turn wound coil. In addition, the energy conversion efficiency of the prototypes depending on load resistance was measured. The most efficient prototype exhibits the maximum instantaneous power of 0.73 W and energy of 4.7 mJ at a free vibration of frequency of 202 Hz in the case of applied force is 25 N. Further, it was found that energy conversion efficiency depends not only on the force factor but also on the damping (mechanical loss) of the vibration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Generative electronic background music system

In this short paper-extended abstract the new approach to generation of electronic background music has been presented. The Generative Electronic Background Music System (GEBMS) has been located between other related approaches within the musical algorithm positioning framework proposed by Woller et al. The music composition process is performed by a number of mini-models parameterized by further described properties. The mini-models generate fragments of musical patterns used in output composition. Musical pattern and output generation are controlled by container for the mini-models - a host-model. General mechanism has been presented including the example of the synthesized output compositions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Electric-field dependence of photocarrier generation efficiency of organic photoconductors

The electric-field dependence of photocarrier generation efficiency has been investigated in several different types of organic photoconductor for electrophotography to elucidate the controlling factors of light-to-electrical energy conversion. The rate-determining step in generating photocarriers has been considered to be the charge transfer between two neighboring molecules. Overall photocarrier generation efficiency has been determined using the charge transfer velocity at the rate-determining step as a function of electric-field-dependent activation energy, which is influenced by the symmetry factor α and the energy gap ΔE. The formula used successfully fits the experimental data for different types of organic photoconductor over a wide field strengths range. From the fitting results of high-sensitivity photoconductors, the zero-field activation energy is small and the reactant lifetime is long. In addition, ΔE is zero, which implies that the hole-electron interaction in the reactant is negligible at the rate-determining step. In contrast, for low-sensitivity photoconductors, the zero-field activation energy is large and the reactant lifetime is short; however, ΔE < 0 and α > 0.5, which suggest that the hole-electron interaction is not negligible. Consequently, the proposed formula well explains the electric-field dependence of photocarrier generation efficiency on the basis of its controlling factors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗