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DOE OSTI2024

Sustainable strategies to achieve industrial ethanol titers from different bioenergy feedstocks: scale-up approach for better ethanol yield

Hydrothermal pretreatment is a promising approach to lignocellulosic biomass processing for enzymatic hydrolysis and high-yield bioethanol fermentation, as it reduces downstream inhibitor content and the amount of toxic byproducts generated. In this paper, the ethanol yield and productivity of an engineered xylose-fermenting strain of Saccharomyces cerevisiae were tested on lignocellulosic hydrolysates produced with varying citrate buffer concentration, solid loading, supplemental nitrogen source, and feedstock of origin, and a semi-integrated bioprocess which integrates enzymatic hydrolysis and bioethanol fermentation was developed. The greatest ethanol yields (g p /g s ) of 0.490 ± 0.008, 0.460 ± 0.001, 0.420 ± 0.002 and 0.410 ± 0.002 were obtained from bioenergy sorghum (BES), Miscanthus × giganteus (MG), energy cane (EC), and oilcane (OC), respectively. In addition, an equivalent of 291 L, 253.54 L, 257.8 L, and 260.3 L of bioethanol were produced per ton of BES, MG, EC, and OC, respectively, by using urea as a nitrogen source in a bioreactor.

09 BIOMASS FUELS↗

DOE OSTI2026

Effects of heteroatom doping on hydrogen uptake in tungsten oxide

Redox-active transition metal oxides (TMOs) that can undergo proton-insertion coupled electron transfer (PICET) are promising candidates for catalyzing molecular conversion reactions which require the transfer of hydrogen atoms (or the thermochemical equivalent, H + , e − ). Herein, we studied the effects of isovalent (Mo 6+ ) and aliovalent (V 5+ and Nb 5+ ) heteroatom doping on the electrochemical PICET behavior of monoclinic tungsten oxide (WO 3 ). Cyclic voltammetry in aqueous acidic electrolytes shows that the addition of redox-active heteroatoms (Mo 6+ and V 5+ ) leads to systematic shifts in redox couple half-wave potentials (E 1/2 ), broadening, and an overall decrease in the current response. Conversely, the non-redox active heteroatom (Nb 5+ ) only reduces the current response with no observable peak-current broadening. This broadening is attributed to changes in the proton binding affinities of oxygen in different chemical environments, i.e., bridging different pairs of redox-active transition metal cations. We determined the hydrogen bond dissociation free energy (H BDFE) values to elucidate the thermodynamic effect of heteroatom substitution. Density functional theory calculations reveal a differentiation in the hydrogen binding and oxygen vacancy formation energies between heteroatom doped structures. The PICET-induced structural phase transitions of the pristine and doped samples were further probed with operando electrochemical X-ray diffraction (EC-XRD) and with ex situ chemical reduction. The broadening of the potential-dependent current response with increased heteroatom doping manifests in the operando EC-XRD results as prolonged structural regions where multiple hydrogen bronze phases exist and the appearance of cubic bronze phases at lower degrees of reduction compared to pristine WO 3 .

Holzapfel, Noah P. [North Carolina State Universit↗

DOE OSTI2013

Fundamental optical properties of InN grown by epitaxial lateral overgrowth method

Optical properties of InN grown by the epitaxial lateral overgrowth (ELO) method have been studied using photoluminescence (PL) and excitation-correlation (EC) measurements. The PL spectrum is analyzed by free-electron recombination band (FERB) model, which shows that the ELO sample has a very low background carrier concentration (n=5.5*10{sup 16}[cm{sup −3]}). EC measurements show that the dependences of the band gap renormalization and Auger effect on the carrier concentrations are similar in spite of the different physical origins.

36 MATERIALS SCIENCE↗

DOE OSTI2014

RF H and CD systems for DEMO - Challenges and opportunities

The aim of driving a sufficient amount of plasma current with an appropriate radial current density profile is considered as one of the key challenges for a tokamak fusion power plant in steady state operation. Furthermore, efficient heating to enable transition to regime of enhanced confinement and to achieve breakeven plasma temperatures as well as MHD control and plasma breakdown assistance are required. In the framework of the EFDA Power Plant Physics and Technology (PPPT) activities, the ability of the Electron cyclotron (EC), Ion Cyclotron (IC) and Lower Hybrid (LH) systems to fulfil these requirements, was studied for a demonstration fusion power plant (DEMO). As boundary condition, a 1D description of the plasma for a pulsed DEMO based on system code studies combined with transport analysis was developed. The predicted 1D plasma parameters were used to calculate the current drive (CD) efficiency of each system and eventually optimised it. As an example, the EC current drive efficiency could be increased strongly by top launch compared to equatorial launch at least by a factor of two. For the IC system, two possible windows of operation for standard and higher frequencies were highlighted, whereby again top launch leads to higher CD-efficiencies. The efficiencies predicted for DEMO for the RF current drive systems will be presented. Finally, gaps in the feasibility of RF systems under DEMO relevant conditions will be identified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Lower hybrid wavepacket stochasticity revisited

Analysis is presented in support of the explanation in Ref. [1] for the observation of relativistic electrons during Lower Hybrid (LH) operation in EC pre-heated plasma at the WEGA stellarator [1,2]. LH power from the WEGA TE11 circular waveguide, 9 cm diameter, un-phased, 2.45 GHz antenna, is radiated into a B≅0.5 T, Ðœ„n{sub e}≅5×10{sup 17} 1/m{sup 3} plasma at T{sub e}≅10 eV bulk temperature with an EC generated 50 keV component [1]. The fast electrons cycle around flux or drift surfaces with few collisions, sufficient for randomizing phases but insufficient for slowing fast electrons down, and thus repeatedly interact with the rf field close to the antenna mouth, gaining energy in the process. Our antenna calculations reveal a standing electric field pattern at the antenna mouth, with which we formulate the electron dynamics via a relativistic Hamiltonian. A simple approximation of the equations of motion leads to a relativistic generalization of the area-preserving Fermi-Ulam (F-U) map [3], allowing phase-space global stochasticity analysis. At typical WEGA plasma and antenna conditions, the F-U map predicts an LH driven current of about 230 A, at about 225 W of dissipated power, in good agreement with the measurements and analysis reported in [1].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Physics design of a 28 GHz electron heating system for the National Spherical Torus experiment upgrade

A megawatt-level, 28 GHz electron heating system is being designed to support non-inductive (NI) plasma current (I{sub p}) start-up and local heating and current drive (CD) in H-mode discharges in the National Spherical Torus Experiment Upgrade (NSTX-U). The development of fully NI I{sub p} start-up and ramp-up is an important goal of the NSTXU research program. 28 GHz electron cyclotron (EC) heating is predicted to rapidly increase the central electron temperature (T{sub e}(0)) of low density NI plasmas generated by Coaxial Helicity Injection (CHI). The increased T{sub e}(0) will significantly reduce the I{sub p} decay rate of CHI plasmas, allowing the coupling of fast wave heating and neutral beam injection. Also 28 GHz electron Bernstein wave (EBW) heating and CD can be used during the I{sub p} flat top in NSTX-U discharges when the plasma is overdense. Ray tracing and Fokker-Planck numerical simulation codes have been used to model EC and EBW heating and CD in NSTX-U. This paper presents a pre-conceptual design for the 28 GHz heating system and some of the results from the numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Electroluminescence from ZnO/Si heterojunctions fabricated by PLD with bias voltage application

Electroluminescence (EL) for ZnO films has been investigated by fabricating n-ZnO/p-Si heterojunctions and changing the VI/II (O/Zn) ratio of the films. In the photoluminescence (PL) spectra, both the near band edge (NBE) emission and the defect-related emission were observed, while in the EL spectra only defect-related emission was observed. The EL spectra were divided into three components: green (550 nm), yellow (618 nm) and red (700 nm) bands; and their intensities were compared. As the VI/II (O/Zn) ratio was increased, the red band emission intensity decreased and the green band emission intensity increased. This implies that the oxygen and the zinc vacancies are related to the red and the green band emissions, respectively. Electron transitions from the conduction band minimum (Ec) to the deep energy levels of these vacancies are suggested to cause the red and the green luminescences while the energy levels of the Zn interstitials are close to the Ec in the band gap and no NBE emission is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

An efficient closed-form solution for acoustic emission source location in three-dimensional structures

This paper presents an efficient closed-form solution (ECS) for acoustic emission(AE) source location in three-dimensional structures using time difference of arrival (TDOA) measurements from N receivers, N ≥ 6. The nonlinear location equations of TDOA are simplified to linear equations. The unique analytical solution of AE sources for unknown velocity system is obtained by solving the linear equations. The proposed ECS method successfully solved the problems of location errors resulting from measured deviations of velocity as well as the existence and multiplicity of solutions induced by calculations of square roots in existed close-form methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Relativistic Fermi-Ulam map: Application to WEGA stellarator lower hybrid power operation

Analytical and numerical support is here provided in support of the explanation [Laqua et al., Plasma Phys. Controlled Fusion 56, 075022 (2014)] for the observation of ∼MeV electrons during Lower Hybrid (LH) operation in EC pre-heated plasma at the WEGA stellarator [Otte et al., Nukleonika, 57, 171 (2012)]. In the quoted experiments, LH power from the WEGA TE{sub 11} circular waveguide, 9 cm diameter, un-phased, 2.45 GHz antenna, is radiated into a B ≅ 0.5 T, n{sup ¯}{sub e} ≅ 5 × 10{sup 17} 1/m{sup 3} plasma at T{sub e} ≅ 10 eV bulk temperature with an EC-generated 50 keV population of electrons. In response, the fast electrons travel around flux or drift surfaces essentially without collisions, repeatedly interacting with the rf field close to the antenna mouth, and gaining energy in the process. Our WEGA antenna calculations indicate a predominantly standing electric field pattern at the antenna mouth. From a simple approximation of the corresponding Hamiltonian equations of motion, we derive here a relativistic generalization of the simplified area-preserving Fermi-Ulam (F-U) map [M. A. Lieberman and A. J. Lichtenberg, Phys. Rev. A 5, 1852 (1972), Lichtenberg et al., Physica D 1, 291 (1980)], allowing phase-space global stochasticity analysis. At typical WEGA plasma and antenna conditions, and with correlated phases between electron–antenna electric field interaction events, the F-U map and supporting numerical simulations predict an absolute energy barrier in the range of 300 keV. In contrast, with random phases intervening between interaction events, the electron energy can reach ∼MeV values, compatible with the measurements on WEGA [Laqua et al., Plasma Phys. Controlled Fusion 56, 075022 (2014)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Contributed Review: Quantum cascade laser based photoacoustic detection of explosives

Detecting trace explosives and explosive-related compounds has recently become a topic of utmost importance for increasing public security around the world. A wide variety of detection methods and an even wider range of physical chemistry issues are involved in this very challenging area. Optical sensing methods, in particular mid-infrared spectrometry techniques, have a great potential to become a more desirable tools for the detection of explosives. The small size, simplicity, high output power, long-term reliability make external cavity quantum cascade lasers (EC-QCLs) the promising spectroscopic sources for developing analytical instrumentation. This work reviews the current technical progress in EC-QCL-based photoacoustic spectroscopy for explosives detection. The potential for both close-contact and standoff configurations using this technique is completely presented over the course of approximately the last one decade.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene

We report electron-scattering cross sections determined for 2-methyl–2-butene [(H{sub 3}C)HC = C(CH{sub 3}){sub 2}] and 2,3-dimethyl–2-butene [(H{sub 3}C){sub 2}C = C(CH{sub 3}){sub 2}] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each TCS curve, three features are discernible: the resonant-like structure located around 2.6–2.7 eV, the broad distinct enhancement peaking near 8.5 eV, and a weak hump in the vicinity of 24 eV. Theoretical integral elastic (ECS) and ionization (ICS) cross sections were computed up to 3 keV by means of the additivity rule (AR) approximation and the binary-encounter-Bethe method, respectively. Their sums, (ECS+ICS), are in a reasonable agreement with the respective measured TCSs. To examine the effect of methylation of hydrogen sides in the ethylene [H{sub 2}C = CH{sub 2}] molecule on the TCS, we compared the TCS energy curves for the sequence of methylated ethylenes: propene [H{sub 2}C = CH(CH{sub 3})], 2-methylpropene [H{sub 2}C = C(CH{sub 3}){sub 2}], 2-methyl–2-butene [(H{sub 3}C)HC = C(CH{sub 3}){sub 2}], and 2,3-dimethyl–2-butene [(H{sub 3}C){sub 2}C = C(CH{sub 3}){sub 2}], measured in the same laboratory. Moreover, the isomeric effect is also discussed for the C{sub 5}H{sub 10} and C{sub 6}H{sub 12} compounds.

2-METHYLPROPENE↗

DOE OSTI2015

Synthesis, characterization and antioxidant study of N,N’-bis(2-chlorobenzamidothiocarbonyl)hydrazine

N,N’-bis(2-chlorobenzamidothiocarbonyl)hydrazine was synthesized from 2-chlorobenzoylisothiocyanate and hydrazine in acetone. The compound was characterized by infrared, {sup 1}H and {sup 13}C NMR, and UV-Vis spectroscopies. X-ray crystallography study showed the molecule adopt trans configuration at both N-N and C-N bonds. The compound showed high antioxidant activity, EC{sub 50} of 374.89 µM, compared to ascorbic acid (EC{sub 50} of 561.36 µM)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Research on long pulse ECRH system of EAST in support of ITER

Experimental Advanced Superconducting Tokamak (EAST), as a fully superconducting tokamak in China, aims to achieve high performance plasma under steady-state operation. To fulfill the physical objectives of EAST, a program of 4-MW long pulse electron cyclotron resonance heating and current drive (EC H&CD) system, which would offer greater flexibility for plasma shape and plasma stabilization has been launched on EAST since 2011. The system, composed of 4 gyrotrons with nominal 1MW output power and 1000s pulse length each, is designed with the feature of steerable power handling capabilities at 140 GHz, using second harmonic of the extraordinary mode(X2). The missions of the ECRH system are to provide plasma heating, current drive, plasma profile tailoring and control of magneto-hydrodynamic (MHD) instabilities. Presently, the first two 140-GHz 1-MW gyrotrons, provided by GYCOM and CPI, respectively, have been tested at long pulse operation. The tubes, the associated power supplies, cooling system, cryogenic plant, 2 transmission lines and an equatorial launcher are now installed at EAST. The power generated from each tube will be transmitted by an evacuated corrugated waveguide transmission line and injected into plasma from the low field side (radial port) through a front steering equatorial launcher. Considering the diverse applications of the EC system, the beam’s launch angles can be continuously varied with the optimized scanning range of over 30° in poloidal direction and ±25° in toroidal, as well as the polarization could be adjusted during the discharge by the orientations of a pair of polarizers in the transmission line to maintain the highest absorption for different operational scenarios. The commissioning of the first 2MW ECRH plant for EAST is under way. The design, R&D activities and recent progress of the long pulse 140-GHz ECRH system are presented in this paper. As the technological requirements for EAST ECRH have many similarities with ITER devices, the installation and experience of EAST ECRH system may provide valuable data for the ITER.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Direct electrocaloric measurement of 0.9Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-0.1PbTiO{sub 3} films using scanning thermal microscopy

We show that scanning thermal microscopy can measure reversible electrocaloric (EC) effects in <40 μm-thick ceramic films of the relaxor ferroelectric 0.9Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-0.1PbTiO{sub 3}, with the substrate present. We recorded roughly the same non-adiabatic temperature change (±0.23 K) for a thinner film that was driven harder than a thicker film (±31 V μm{sup −1} across 13 μm versus ±11 V μm{sup −1} across 38 μm), because the thicker film lay relatively closer to the substantially larger adiabatic values that we predicted by thermodynamic analysis of electrical data. Film preparation was compatible with the fabrication of EC multilayer capacitors, and therefore our measurement method may be exploited for rapid characterisation of candidate films for cooling applications.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures – while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute’s response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Eccentric connectivity index of chemical trees

Let G = (V, E) be a simple connected molecular graph. In such a simple molecular graph, vertices and edges are depicted atoms and chemical bonds respectively, we refer to the sets of vertices by V (G) and edges by E (G). If d(u, v) be distance between two vertices u, v ∈ V(G) and can be defined as the length of a shortest path joining them. Then, the eccentricity connectivity index (ECI) of a molecular graph G is ξ(G) = ∑{sub v∈V(G)} d(v) ec(v), where d(v) is degree of a vertex v ∈ V(G). ec(v) is the length of a greatest path linking to another vertex of v. In this study, we focus the general formula for the eccentricity connectivity index (ECI) of some chemical trees as alkenes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Detection of questionable occlusal carious lesions using an electrical bioimpedance method with fractional electrical model

This in vitro study evaluated the diagnostic performance of an alternative electric bioimpedance spectroscopy technique (BIS-STEP) detect questionable occlusal carious lesions. Six specialists carried out the visual (V), radiography (R), and combined (VR) exams of 57 sound or non-cavitated occlusal carious lesion teeth classifying the occlusal surfaces in sound surface (H), enamel caries (EC), and dentinal caries (DC). Measurements were based on the current response to a step voltage excitation (BIS-STEP). A fractional electrical model was used to predict the current response in the time domain and to estimate the model parameters: Rs and Rp (resistive parameters), and C and α (fractional parameters). Histological analysis showed caries prevalence of 33.3% being 15.8% hidden caries. Combined examination obtained the best traditional diagnostic results with specificity = 59.0%, sensitivity = 70.9%, and accuracy = 60.8%. There were statistically significant differences in bioimpedance parameters between the H and EC groups (p = 0.016) and between the H and DC groups (Rs, p = 0.006; Rp, p = 0.022, and α, p = 0.041). Using a suitable threshold for the Rs, we obtained specificity = 60.7%, sensitivity = 77.9%, accuracy = 73.2%, and 100% of detection for deep lesions. It can be concluded that BIS-STEP method could be an important tool to improve the detection and management of occlusal non-cavitated primary caries and pigmented sites.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Defect suppression in wet-treated etched-and-regrown nonpolar m-plane GaN vertical Schottky diodes: A deep-level optical spectroscopy analysis

In this work, steady-state photocapacitance (SSPC) was conducted on nonpolar m-plane GaN n-type Schottky diodes to evaluate the defects induced by inductively coupled plasma (ICP) dry etching in etched-and-regrown unipolar structures. An ~10× increase in the near-midgap Ec – 1.9 eV level compared to an as-grown material was observed. Defect levels associated with regrowth without an etch were also investigated. The defects in the regrown structure (without an etch) are highly spatially localized to the regrowth interface. Subsequently, by depth profiling an etched-and-regrown sample, we show that the intensities of the defect-related SSPC features associated with dry etching depend strongly on the depth away from the regrowth interface, which is also reported previously. A photoelectrochemical etching (PEC) method and a wet AZ400K treatment are also introduced to reduce the etch-induced deep levels. A significant reduction in the density of deep levels is observed in the sample that was treated with PEC etching after dry etching and prior to regrowth. An ~2× reduction in the density of Ec – 1.9 eV level compared to a reference etched-and-regrown structure was observed upon the application of PEC etching treatment prior to the regrowth. The PEC etching method is promising for reducing defects in selective-area doping for vertical power switching structures with complex geometries.

36 MATERIALS SCIENCE↗