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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 901 records · Page 50

Theoretical and experimental study on the O( 3 P) + 2,5-dimethylfuran reaction in the gas phase

In this work we report a joint experimental and computational study on the 2,5-dimethylfuran oxidation reaction in the gas phase initiated by atomic oxygen O( 3 P). The experiments have been performed by using vacuum-ultraviolet synchrotron radiation at the Advanced Light Source (ALS) of the Lawrence Berkeley National Laboratory (LBNL), at a temperature of 550 K and a pressure of 8 Torr. The experimental data were supported by quantum-chemical calculations along with a kinetic model, also taking into account the possible involvement of different magnetic states, performed in the framework of the RRKM theory. Propyne, acetaldehyde, methylglyoxal, dimethylglyoxal, 3-penten-2-one, 2,5-dimethylfuran-3(2 H )-one, and 1,2-diacetyl ethylene have been identified as the main primary products arising under the conditions of the experiment. Our computational model suggests that these species can be formed at the concentration and branching ratio experimentally observed only in the presence of a non-negligible fraction of non-thermalized intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimal experimental design using eigenvalue-based criteria with Pyomo.DoE

New developments in automated optimal experimental design within the PSE+ software ecosystem. Advancements in user experience (to reduce the time taken to perform optimal experiment design) and computational capabilities (allowing more diverse experimental design) are shown with an example relevant to critical minerals and materials. Also, a small tutorial on science-based optimal experimental design and novel contributions therein are presented.

97 MATHEMATICS AND COMPUTING↗

WPEC SG50: Developing an Automatically Readable, Comprehensive and Curated Experimental Nuclear Reaction Database

The Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Co-operation (WPEC) subgroup (SG) 50 was formed in 2020 to develop an automatically readable, comprehensive and curated experimental nuclear reaction database. This database is called MEDUSAL (Machine-readable Experimental Data User Application & Library), and will draw from EXFOR. The EXFOR database preserves experimental nuclear reaction data true to its original documentation and information from the authors of the data. MEDUSAL will deviate from EXFOR by storing additional information from users of the data for their fields of work (evaluation, model development, validation, etc.). This includes expert judgment on the data sets, identification of data points as outliers, renormalization of the data to the newest monitor reactions, and estimations of missing uncertainty sources. The format for MEDUSAL is being developed to enable easy automatic parsing of large amounts of data. Here, we will summarize the use cases, high-level requirements and first steps towards developing the database MEDUSAL and the API to access it.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Experimental uncertainty quantification using templates of expected measurement uncertainties for fast neutron-induced total, capture, and scattering cross sections

Careful experimental uncertainty quantification (UQ) is key for developing trustworthy evaluated nuclear data. Templates to account for missing or under-reported experimental uncertainties were recently developed by the covariance committee of Cross Section Evaluation Working Group (CSEWG). In this work, we illustrate the practical application and limitations of these templates for selected neutron-induced reactions, including (n, tot), (n, γ), and (n, xn) in the fast energy range, to illustrate their use in data analyses for nuclear data evaluations. We show that while the templates provide consistent framework, proper implementation still requires detailed knowledge of experimental conditions and careful treatment of nonlinear effects in cross section derivation. Case studies highlight how template-assisted UQ improves consistency with previous evaluations such as ENDF/B and reveals open challenges in propagating uncertainties across different energy regimes. The main contribution of this paper is to connect formal template recommendations with their use in practical evaluation workflows, clarifying both their benefits and current limitations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modelling of radiative divertor operation towards detachment in experimental advanced superconducting tokamak

In order to actively control power load on the divertor target plates and study the effect of radiative divertor on plasma parameters in divertor plasmas and heat fluxes to the targets, dedicated experiments with Ar impurity seeding have been performed on experimental advanced superconducting tokamak in typical L-mode discharge with single null divertor configuration, ohmic heating power of 0.5 MW, and lower hybrid wave heating power of 1.0 MW. Ar is puffed into the divertor plasma at the outer target plate near the separatrix strike point with the puffing rate 1.26 Multiplication-Sign 10{sup 20} s{sup -1}. The radiative divertor is formed during the Ar puffing. The SOL/divertor plasma in the L-mode discharge with radiative divertor has been modelled by using SOLPS5.2 code package [V. Rozhansky et al., Nucl. Fusion 49, 025007 (2009)]. The modelling shows the cooling of the divertor plasma due to Ar seeding and is compared with the experimental measurement. The changes of peak electron temperature and heat fluxes at the targets with the shot time from the modelling results are similar to the experimental measurement before and during the Ar impurity seeding, but there is a major difference in time scales when Ar affects the plasma in between experiment and modelling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental energy resolution of a paracentric hemispherical deflector analyzer for different entry positions and bias

A specially designed hemispherical deflector analyzer (HDA) with 5-element input lens having a movable entry position R{sub 0} suitable for electron energy analysis in atomic collisions was constructed and tested. The energy resolution of the HDA was experimentally determined for three different entry positions R{sub 0}= 84, 100, 112 mm as a function of the nominal entry potential V(R{sub 0}) under pre-retardation conditions. The resolution for the (conventional) entry at the mean radius R{sub 0}= 100 mm was found to be a factor of 1.6-2 times worse than the resolution for the two (paracentric) positions R{sub 0}= 84 and 112 mm at particular values of V(R{sub 0}). These results provide the first experimental verification and a proof of principle of the utility of such a paracentric HDA, while demonstrating its advantages over the conventional HDA: greater dispersion with reduced angular aberrations resulting in better energy resolution without the use of any additional fringing field correction electrodes. Supporting simulations of the entire lens plus HDA spectrometer are also provided and mostly found to be within 20%-30% of experimental values. The paracentric HDA is expected to provide a lower cost and/or more compact alternative to the conventional HDA particularly useful in modern applications utilizing a position sensitive detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DEM simulation of experimental dense granular packing

In this study we present numerical analysis performed on the experimental results of sphere packings of mono-sized hard sphere whose packing fraction spans across a wide range of 0.59<{Phi}<0.72. Using X-ray Computed Tomography (XCT), we have full access to the 3D structure of the granular packings. Numerical analysis performed on thr data provides the first experimental proofs of how densification affects local order parameters. Furthermore by combining Discrete Element Method (DEM) and the experimental results from XCT, we investigate how the intergranular forces change with the onset of crystallization.

36 MATERIALS SCIENCE↗

Development of high-speed and wide-angle visible observation diagnostics on Experimental Advanced Superconducting Tokamak using catadioptric optics

A new wide-angle endoscope for visible light observation on the Experimental Advanced Superconducting Tokamak (EAST) has been recently developed. The head section of the optical system is based on a mirror reflection design that is similar to the International Thermonuclear Experimental Reactor-like wide-angle observation diagnostic on the Joint European Torus. However, the optical system design has been simplified and improved. As a result, the global transmittance of the system is as high as 79.6% in the wavelength range from 380 to 780 nm, and the spatial resolution is <5 mm for the full depth of field (4000 mm). The optical system also has a large relative aperture (1:2.4) and can be applied in high-speed camera diagnostics. As an important diagnostic tool, the optical system has been installed on the HT-7 (Hefei Tokamak-7) for its final experimental campaign, and the experiments confirmed that it can be applied to the investigation of transient processes in plasma, such as ELMy eruptions in H-mode, on EAST.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental validation of Mueller-Stokes theory and investigation of the influence of the Cotton-Mouton effect on polarimetry in a magnetized fusion plasma

Mueller-Stokes theory can be used to calculate the polarization evolution of an electromagnetic (EM) wave as it propagates through a magnetized plasma. Historically, the theory has been used to interpret polarimeter signals from systems operating on fusion plasmas. These interpretations have mostly employed approximations of Mueller-Stokes theory in regimes where either the Faraday rotation (FR) or the Cotton-Mouton (CM) effect is dominant. The current paper presents the first systematic comparison of polarimeter measurements with the predictions of full Mueller-Stokes theory where conditions transition smoothly from a FR-dominant (i.e., weak CM effect) plasma to one where the CM effect plays a significant role. A synthetic diagnostic code, based on Mueller-Stokes theory accurately reproduces the trends evident in the experimentally measured polarimeter phase over this entire operating range, thereby validating Mueller-Stokes theory. The synthetic diagnostic code is then used to investigate the influence of the CM effect on polarimetry measurements. As expected, the measurements are well approximated by the FR effect when the CM effect is predicted to be weak. However, the code shows that as the CM effect increases, it can compete with the FR effect in rotating the polarization of the EM-wave. This results in a reduced polarimeter response to the FR effect, just as observed in the experiment. The code also shows if sufficiently large, the CM effect can even reverse the handedness of a wave launched with circular polarization. This helps to understand the surprising experimental observations that the sensitivity to the FR effect can be nearly eliminated at high enough B{sub T} (2.0 T). The results also suggest that the CM effect on the plasma midplane can be exploited to potentially measure magnetic shear in tokamak plasmas. These results establish increased confidence in the use of such a synthetic diagnostic code to guide future polarimetry design and interpret the resultant experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Angular-divergence calculation for Experimental Advanced Superconducting Tokamak neutral beam injection ion source based on spectroscopic measurements

Calorimetric method has been primarily applied for several experimental campaigns to determine the angular divergence of high-current ion source for the neutral beam injection system on the Experimental Advanced Superconducting Tokamak (EAST). A Doppler shift spectroscopy has been developed to provide the secondary measurement of the angular divergence to improve the divergence measurement accuracy and for real-time and non-perturbing measurement. The modified calculation model based on the W7AS neutral beam injectors is adopted to accommodate the slot-type accelerating grids used in the EAST's ion source. Preliminary spectroscopic experimental results are presented comparable to the calorimetrically determined value of theoretical calculation.

43 PARTICLE ACCELERATORS↗

Model based multivariable controller for large scale compression stations. Design and experimental validation on the LHC 18KW cryorefrigerator

In this paper, a multivariable model-based non-linear controller for Warm Compression Stations (WCS) is proposed. The strategy is to replace all the PID loops controlling the WCS with an optimally designed model-based multivariable loop. This new strategy leads to high stability and fast disturbance rejection such as those induced by a turbine or a compressor stop, a key-aspect in the case of large scale cryogenic refrigeration. The proposed control scheme can be used to have precise control of every pressure in normal operation or to stabilize and control the cryoplant under high variation of thermal loads (such as a pulsed heat load expected to take place in future fusion reactors such as those expected in the cryogenic cooling systems of the International Thermonuclear Experimental Reactor ITER or the Japan Torus-60 Super Advanced fusion experiment JT-60SA). The paper details how to set the WCS model up to synthesize the Linear Quadratic Optimal feedback gain and how to use it. After preliminary tuning at CEA-Grenoble on the 400W@1.8K helium test facility, the controller has been implemented on a Schneider PLC and fully tested first on the CERN's real-time simulator. Then, it was experimentally validated on a real CERN cryoplant. The efficiency of the solution is experimentally assessed using a reasonable operating scenario of start and stop of compressors and cryogenic turbines. This work is partially supported through the European Fusion Development Agreement (EFDA) Goal Oriented Training Program, task agreement WP10-GOT-GIRO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surface

We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Self-replenishing ability of cross-linked low surface energy polymer films investigated by a complementary experimental-simulation approach

Nowadays, many self-healing strategies are available for recovering mechanical damage of bulk polymeric materials. The recovery of surface-dependent functionalities on polymer films is, however, equally important and has been less investigated. In this work we study the ability of low surface energy cross-linked poly(ester urethane) networks containing perfluorinated dangling chains to self-replenish their surface, after being submitted to repeated surface damage. For this purpose we used a combined experimental-simulation approach. Experimentally, the cross-linked films were intentionally damaged by cryo-microtoming to remove top layers and create new surfaces which were characterized by water Contact Angle measurements and X-Ray Photoelectron Spectroscopy. The same systems were simultaneously represented by a Dissipative Particles Dynamics simulation method, where the damage was modeled by removing the top film layers in the simulation box and replacing it by new “air” beads. The influence of different experimental parameters, such as the concentration of the low surface energy component and the molecular mobility span of the dangling chains, on the surface recovery is discussed. The combined approach reveals important details of the self-replenishing ability of damaged polymer films such as the occurrence of multiple-healing events, the self-replenishing efficiency, and the minimum “healing agent” concentration for a maximum recovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and theoretical demonstration of acoustic Bloch oscillations in porous silicon structures

We report the theoretical calculations and the experimental demonstration of acoustic Bloch oscillations and Wannier-Stark ladders in linear tilted multilayer structures based on porous silicon. The considered structures consist of layers with constant porosity alternated by layers with a linear gradient in the parameter η=1/v{sub L}{sup 2} along the growth direction in order to tilt the acoustic band gap. The purpose of this gradient is to mimic the tilted electronic miniband structure of a superlattice semiconductor under an external electric field. In this way, acoustic Wannier-Stark ladders of equidistant modes are formed and they were experimentally confirmed in the transmission spectrum around 1.2 GHz. Their frequency separation defines the period of the acoustic Bloch oscillations. We fabricated three different structures with the same thicknesses but different values in the η parameter to observe the effect on the period of the Bloch oscillations. We measured the acoustic transmission spectra in the frequency domain, and by using the Fourier transform, we obtained the transmission in the time domain. The transmission spectra of the fabricated samples show acoustic Bloch oscillations with periods of 27, 24, and 19 ns. The experimental results are in good agreement with the transfer matrix calculations. The observed phenomenon is the acoustic counterpart of the well known electronic Bloch oscillations.

36 MATERIALS SCIENCE↗

Experimentally validated finite element model of electrocaloric multilayer ceramic structures

A novel finite element model to simulate the electrocaloric response of a multilayer ceramic capacitor (MLCC) under real environment and operational conditions has been developed. The two-dimensional transient conductive heat transfer model presented includes the electrocaloric effect as a source term, as well as accounting for radiative and convective effects. The model has been validated with experimental data obtained from the direct imaging of MLCC transient temperature variation under application of an electric field. The good agreement between simulated and experimental data, suggests that the novel experimental direct measurement methodology and the finite element model could be used to support the design of optimised electrocaloric units and operating conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Impact of field-induced quantum confinement on the onset of tunneling field-effect transistors: Experimental verification

The Tunneling Field-Effect Transistor (TFET) is a promising device for future low-power logic. Its performance is often predicted using semiclassical simulations, but there is usually a large discrepancy with experimental results. An important reason is that Field-Induced Quantum Confinement (FIQC) is neglected. Quantum mechanical simulations show FIQC delays the onset of Band-To-Band Tunneling (BTBT) with hundreds of millivolts in the promising line-TFET configuration. In this letter, we provide experimental verification of this delayed onset. We accomplish this by developing a method where line-TFET are modeled using highly doped MOS capacitors (MOS-CAP). Using capacitance-voltage measurements, we demonstrate AC inversion by BTBT, which was so far unobserved in MOS-CAP. Good agreement is shown between the experimentally obtained BTBT onset and quantum mechanical predictions, proving the need to include FIQC in all TFET simulations. Finally, we show that highly doped MOS-CAP is promising for characterization of traps deep into the conduction band.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental and theoretical studies of band gap alignment in GaAs{sub 1−x}Bi{sub x}/GaAs quantum wells

Band gap alignment in GaAs{sub 1−x}Bi{sub x}/GaAs quantum wells (QWs) was studied experimentally by photoreflectance (PR) and theoretically, ab initio, within the density functional theory in which the supercell based calculations are combined with the alchemical mixing approximation applied to a single atom in a supercell. In PR spectra, the optical transitions related to the excited states in the QW (i.e., the transition between the second heavy-hole and the second electron subband) were clearly observed in addition to the ground state QW transition and the GaAs barrier transition. This observation is clear experimental evidence that this is a type I QW with a deep quantum confinement in the conduction and valence bands. From the comparison of PR data with calculations of optical transitions in GaAs{sub 1−x}Bi{sub x}/GaAs QW performed for various band gap alignments, the best agreement between experimental data and theoretical calculations has been found for the valence band offset of 52 ± 5%. A very similar valence band offset was obtained from ab initio calculations. These calculations show that the incorporation of Bi atoms into GaAs host modifies both the conduction and the valence band. For GaAs{sub 1−x}Bi{sub x} with 0 < x < 0.074, the conduction band shifts lineary at a rate of ∼33 meV per % Bi, which only slightly decreases with Bi concentration. Whereas the valance band shift is clearly non-linear. Reducing initially at a rate of ∼51 meV per % Bi for low concentrations of Bi and then at a significantly reduced rate of ∼20 meV per % Bi near the end of the studied composition range. The overall reduction rate of the band gap is parabolic and the reduction rates change from ∼84 to ∼53 meV per % Bi for lower and higher Bi concentrations, respectively. The calculated shifts of valence and conduction bands give the variation of valence (conduction) band offset between GaAs{sub 1−x}Bi{sub x} and GaAs in the range of ∼60%–40% (∼40%–60%), which is in good agreement with our conclusion derived from PR measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Correction of steel casing effect for density log using numerical and experimental methods in the slim borehole

Density log is widely applied for a variety of fields such as the petroleum exploration, mineral exploration, and geotechnical survey. The logging condition of density log is normally open holes but there are frequently cased boreholes. The primary calibration curve by slim hole logging manufacturer is normally the calibration curves for the variation of borehole diameter. In this study, we have performed the correction of steel casing effects using numerical and experimental methods. We have performed numerical modeling using the Monte Carlo N-Particle (MCNP) code based on Monte Carlo method, and field experimental method from open and cased hole log. In this study, we used the FDGS (Formation Density Gamma Sonde) for slim borehole with a 100 mCi 137Cs source, three inch borehole and steel casing. The casing effect between numerical and experimental method is well matched.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗