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At least 127 records · Page 7

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DOE OSTI2022

Focusing ions at atmospheric pressure using nonlinear DC voltage sequences applied to a stacked ring ion guide

Many modern ion mobility (IM) and mass spectrometers (MS) operate under low pressure (= 10 Torr) and employ high voltage radiofrequencies (RF) to provide ion confinement. Unfortunately, RF effectiveness drastically decreases as pressure increases, and few techniques for focusing ions at elevated pressures exist. Here we demonstrate a new approach for focusing ions at atmospheric pressure (AP) by applying nonlinear DC voltage sequences following quadratic and power (exponential) functions to a stacked ring ion guide. In this work, we used ion trajectory simulations to rigorously explore how ions react to nonlinear electric fields and validate the simulations with a set of ion current measurements performed at AP. Ion trajectory simulations show that ions initially defocus near the entrance of the device but then become intensely focused as they travel through the device. Contour plots for both nonlinear voltage sequences show electric field lines that increasingly curve inwards as a function of distance, resulting in spatial ion focusing. Experimental ion current and spot size measurements were performed at AP using a 10-cm stacked ring ion guide and a segmented Faraday cup detector. Quadratic sequences produced ~5% smaller spot sizes (~22.8 mm) and ~25% higher ion current compared to a linear voltage sequence (~24.0 mm). Alternatively, power sequences produced ~64% smaller spot sizes (~8.7 mm), albeit with ~10x lower ion current. However, both nonlinear voltage sequences produced similar ion currents at the center of the Faraday cup detector, indicating that higher ion densities are achieved when using nonlinear voltage gradients. These results demonstrate a new way to focus ions at AP, and the capabilities demonstrated here provide fundamental insights on how to keep ions inside analytical devices at elevated pressures without RF.

47 OTHER INSTRUMENTATION↗

DOE OSTI2014

Scale dependence of entrainment-mixing mechanisms in cumulus clouds

This work empirically examines the dependence of entrainment-mixing mechanisms on the averaging scale in cumulus clouds using in situ aircraft observations during the Routine Atmospheric Radiation Measurement Aerial Facility Clouds with Low Optical Water Depths Optical Radiative Observations (RACORO) field campaign. A new measure of homogeneous mixing degree is defined that can encompass all types of mixing mechanisms. Analysis of the dependence of the homogenous mixing degree on the averaging scale shows that, on average, the homogenous mixing degree decreases with increasing averaging scales, suggesting that apparent mixing mechanisms gradually approach from homogeneous mixing to extreme inhomogeneous mixing with increasing scales. The scale dependence can be well quantified by an exponential function, providing first attempt at developing a scale-dependent parameterization for the entrainment-mixing mechanism. The influences of three factors on the scale dependence are further examined: droplet-free filament properties (size and fraction), microphysical properties (mean volume radius and liquid water content of cloud droplet size distributions adjacent to droplet-free filaments), and relative humidity of entrained dry air. It is found that the decreasing rate of homogeneous mixing degree with increasing averaging scales becomes larger with larger droplet-free filament size and fraction, larger mean volume radius and liquid water content, or higher relative humidity. The results underscore the necessity and possibility of considering averaging scale in representation of entrainment-mixing processes in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Existence and Asymptotic Behavior of the Wave Equation with Dynamic Boundary Conditions

The goal of this work is to study a model of the strongly damped wave equation with dynamic boundary conditions and nonlinear boundary/interior sources and nonlinear boundary/interior damping. First, applying the nonlinear semigroup theory, we show the existence and uniqueness of local in time solutions. In addition, we show that in the strongly damped case solutions gain additional regularity for positive times t>0. Second, we show that under some restrictions on the initial data and if the interior source dominates the interior damping term and if the boundary source dominates the boundary damping, then the solution grows as an exponential function. Moreover, in the absence of the strong damping term, we prove that the solution ceases to exists and blows up in finite time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Predictive capability of a leaf optical meter for determining leaf pigment status during senescence

We conducted an experiment to assess the predictive capability of a leaf optical meter for determining leaf pigment status of Acer mono Maxim., A. ginnala Maxim., Quercus mongolica Fisch., and Cornus alba displaying a range of visually different leaf colors during senescence. Concentrations of chlorophyll (Chl) a, Chl b, and total Chl decreased while the concentration of carotenoids (Car) remained relatively static for all species as leaf development continued from maturity to senescence. C. alba exhibited the lowest average concentration of total Chl, Chl a, and Car, but the highest relative anthocyanin concentration, while Q. mongolica exhibited the highest total Chl, Chl b, and the lowest relative anthocyanin concentration. A. mono exhibited the highest Chl a and Car concentrations. The relationships between leaf pigments and the values measured by the optical meter generally followed an exponential function. The strongest relationships between leaf pigments and optical measurements were for A. mono, A. ginnala, and Q. mongolica (R 2 ranged from 0.64 to 0.95), and the worst relationship in C. alba (R 2 ranged from 0.13 to 0.67). Moreover, optical measurements were more strongly related to Chl a than to Chl b or total Chl. Optical measurements were not related to Car or relative anthocyanin concentrations. We predicted that weak relationships between leaf pigments and optical measurements would occur under very low Chl concentrations or under very high anthocyanin concentrations; however, these factors could not explain the weak relationship between Chl and optical measurements observed in C. alba. Overall, our results indicated that optical meter can accurately estimate leaf pigment concentrations during leaf senescence — a time when pigment concentrations are dynamically changing — but that the accuracy of the estimate varies across species. Future research should investigate how species-specific leaf traits may influence the accuracy of pigment estimates derived from optical meters.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Experimental Study and Fractal Analysis on the Anisotropic Performance of Explosively Welded Interfaces of 304 Stainless Steel/245 Carbon Steel

The mechanical anisotropy of an explosive welding composite plate made of 304 stainless steel/245 steel was studied through shear experiments performed on explosively welded wavy interfaces along several orientation angles. The results indicated that the strength and the fracture energy of samples significantly varied with the orientation angles. The fracture surfaces of all samples were observed using a scanning electron microscope and through three-dimensional structure microscopy. The periodic features of all the fracture surfaces were clearly shown in different fracture modes. The fractal dimension of the fracture surfaces was calculated based on the fractal geometry by the box-counting method in MATLAB. The cohesive element model was used to analyze the fracture energy according to the physical dependence of the fractal dimension on thermodynamic entropy and interface separation energy. The fracture energy was an exponential function of the fractal dimension value, which was in good agreement with the experimental results. All results were validated for effective use in the application of anisotropy analysis to the welded interface and structural optimization of explosively welded composite plates.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Electric train energy consumption modeling

For this paper we develop an electric train energy consumption modeling framework considering instantaneous regenerative braking efficiency in support of a rail simulation system. The model is calibrated with data from Portland, Oregon using an unconstrained non-linear optimization procedure, and validated using data from Chicago, Illinois by comparing model predictions against the National Transit Database (NTD) estimates. The results demonstrate that regenerative braking efficiency varies as an exponential function of the deceleration level, rather than an average constant as assumed in previous studies. The model predictions are demonstrated to be consistent with the NTD estimates, producing a predicted error of 1.87% and -2.31%. The paper demonstrates that energy recovery reduces the overall power consumption by 20% for the tested Chicago route. Furthermore, the paper demonstrates that the proposed modeling approach is able to capture energy consumption differences associated with train, route and operational parameters, and thus is applicable for project-level analysis. The model can be easily implemented in traffic simulation software, used in smartphone applications and eco-transit programs given its fast execution time and easy integration in complex frameworks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Flame thickness and conditional scalar dissipation rate in a premixed temporal turbulent reacting jet

The flame structure corresponding to lean hydrogen–air premixed flames in intense sheared turbulence in the thin reaction zone regime is quantified from flame thickness and conditional scalar dissipation rate statistics, obtained from recent direct numerical simulation data of premixed temporally-evolving turbulent slot jet flames. It is found that, on average, these sheared turbulent flames are thinner than their corresponding planar laminar flames. Extensive analysis is performed to identify the reason for this counter-intuitive thinning effect. The factors controlling the flame thickness are analyzed through two different routes i.e., the kinematic route, and the transport and chemical kinetics route. The kinematic route is examined by comparing the statistics of the normal strain rate due to fluid motion with the statistics of the normal strain rate due to varying flame displacement speed or self-propagation. It is found that while the fluid normal straining is positive and tends to separate iso-scalar surfaces, the dominating normal strain rate due to self-propagation is negative and tends to bring the iso-scalar surfaces closer resulting in overall thinning of the flame. The transport and chemical kinetics route is examined by studying the non-unity Lewis number effect on the premixed flames. The effects from the kinematic route are found to couple with the transport and chemical kinetics route. In addition, the intermittency of the conditional scalar dissipation rate is also examined. It is found to exhibit a unique non-monotonicity of the exponent of the stretched exponential function, conventionally used to describe probability density function tails of such variables. As a result, the non-monotonicity is attributed to the detailed chemical structure of hydrogen-air flames in which heat release occurs close to the unburnt reactants at near free-stream temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Reduced-order modeling of near-field THMC coupled processes for nuclear waste repositories in shale

Performance assessment (PA) of geologic radioactive waste repositories requires three-dimensional simulation of highly nonlinear, thermo-hydro-mechanical-chemical (THMC), multiphase flow and transport processes across many kilometers and over tens to hundreds of thousands of years. Integrating the effects of a near-field geomechanical process (i.e. buffer swelling) into coupled THC simulations through reduced-order modeling, rather than through fully coupled geomechanics, can reduce the dimensionality of the problem and improve computational efficiency. In this study, PFLOTRAN simulations model a single waste package in a shale host rock repository, where re-saturation of a bentonite buffer causes the buffer to swell and exert stress on a highly fractured disturbed rock zone (DRZ). Three types of stress-dependent permeability functions (exponential, modified cubic, and Two-part Hooke’s law models) are implemented to describe mechanical characteristics of the system. Overall, our modeling study suggests that compressing fractures reduces DRZ permeability, which could influence the rate of radionuclide transport and exchange with corrosive species in host rock groundwater that could accelerate waste package degradation. Less permeable shale host rock delays buffer swelling, consequently retarding DRZ permeability reduction as well as chemical transport within the barrier system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Thermodynamic complexity of sulfated zirconia catalysts

Here, a series of sulfated zirconia (SZ) catalysts were synthesized by immersion of amorphous zirconium hydroxide in sulfuric acid of various concentrations (1–5 N). Additionally, these samples were fully characterized by X-ray diffraction (XRD), thermogravimetric analysis and mass spectrometry (TGA-MS), and aqueous sulfuric acid immersion and high temperature oxide melt solution calorimetry. We investigated the enthalpies of the complex interactions between sulfur species and the zirconia surface (ΔH SZ ) for the sulfated zirconia precursor (SZP), ranging from -109.46 ± 7.33 (1 N) to -42.50 ± 0.89 (4 N) kJ/mol S. ΔHSZ appears to be a roughly exponential function of sulfuric acid concentration. On the other hand, the enthalpy of SZ formation (ΔH f ), becomes more exothermic linearly as sulfur surface coverage increases, from -147.90 ± 4.16 (2.14 nm -2 ) to -317.03 ± 4.20 (2.29 nm -2 ) kJ/mol S, indicating formation of energetically more stable polysulfate species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Growth, optical, and luminescence characterization of LiCsMoO{sub 4} crystal.

A crack-free LiCsMoO4 crystal was grown with the conventional Czochralski technique. The optical properties of the crystal show it transparent well in the visible region. The luminescence properties of the crystal were studied from 300 to 14 K under the excitation with a 280 nm light-emitting diode (LED). At room temperature, the luminescence light yield is low; however, it increases significantly at low temperatures. The decay time of the crystal is measured under the excitation of the crystal with the 280 nm LED source. The decay times at all the temperatures are fitted with three exponential functions. The average decay time from 300 to 14 K varies from 6.7 to 8.6 mu s. A thermoluminescence (TL) study of the crystal was carried out from 9 to 300 K. Three TL peaks are found between 165 and 250 K. This study shows that the developed crystal has a potential application in search of neutrinoless double-beta decay of Mo-100 at cryogenic temperatures.

Conventional Czochralski technique↗

DOE OSTI2015

Structure determination and optical properties of CsSm(PO{sub 3}){sub 4}

Graphical abstract: Projection of the CsSm(PO{sub 3}){sub 4} structure viewing along the a axis. - Highlights: • Single crystal of a new polyphosphate CsSm(PO{sub 3}){sub 4} has been synthesized. • The obtained compound has been characterized by several techniques. • The crystal structure of CsSm(PO{sub 3}){sub 4} has been resolved. • Spectroscopic properties of Sm{sup 3+} in CsSm(PO{sub 3}){sub 4} have been performed. - Abstract: A new alkali metal-rare earth polyphosphate CsSm(PO{sub 3}){sub 4} has been synthesized by flux method. The obtained compound has been characterized by means of single crystal X-ray diffraction, Fourier transform infrared (FTIR) and Raman scattering spectroscopies. It crystallizes in the monoclinic space group P2{sub 1}/n with the following unit-cell parameters: a = 10.382(2), b = 8.978(6), c = 11.205(4) Å, β = 106.398(3)° and Z = 4. The structure of CsSm(PO{sub 3}){sub 4} is an infinite three-dimensional framework made up of double spiral (PO{sub 3}){sub n} chains linked with neighboring SmO{sub 8} and CsO{sub 11} polyhedra. Spectroscopic properties of Sm{sup 3+} in this new compound including excitation, emission, and kinetic measurement have been performed. The emission spectrum shows four transitions characteristics of Sm{sup 3+} in the orange–red region by excitation wavelength at 400 nm. The decay time curve of {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2} transition has been also registered and fitted to a single exponential function.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Blue–green afterglow of BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors

Highlights: • Afterglow can be achieved when Eu{sup 2+} is absent in the DyAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors. • The afterglow of DyAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors is discernible to naked eyes for minutes. • Dy{sup 3+} introduced trap centers are believed to be responsible for the afterglow. - Abstract: Dy{sup 3+} doped barium aluminate (BaAl{sub 2}O{sub 4}:Dy{sup 3+}) phosphors were prepared via the sol–gel combustion route at the ignition temperature of 600 °C. The phosphors were characterized with X-ray diffractometry, scanning electron microscopy, transmission electron microscopy, photoluminescence spectroscopy, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Regardless of the absence of Eu{sup 2+} luminescent centers, broadband blue–green afterglow with its peak at about 490 nm was recorded in the BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors. The decay profile of the blue–green afterglow can be best fitted into a two-component exponential function with the two lifetime decay constants to be 8.81 and 45.25 s, respectively. The observation of blue–green afterglow from BaAl{sub 2}O{sub 4}:Dy{sup 3+} in the absence of Eu{sup 2+} provides unique opportunity in unveiling the afterglow mechanisms of rare-earth doped alkaline-metal aluminates. Possible mechanisms on the blue–green afterglow in BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors are discussed in terms of the Dy{sup 3+} ions introduced trap centers as well as luminescent centers in the crystal lattice.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Measuring the scintillation decay time for different energy deposited by γ-rays and neutrons in a Cs 2 LiYCl 6 :Ce 3+ detector

In nuclear safeguards and homeland security applications, it is greatly beneficial to simultaneously detect γ-rays, thermal neutrons, and fast neutrons using a single detector with reasonable pulse shape discrimination capability, energy resolution comparable with or even better than NaI(Tl) detectors, and high detection efficiency. Cs 2 LiYCl 6 :Ce 3+ detector (CLYC) scintillation detectors have been proven to be one promising candidate to meet these requirements. In this work, the decay time and fraction of each scintillation component for different energy deposition and incident particle type (γ-ray, thermal neutron, and fast neutron) were investigated based on fitting the PMT anode output with exponential functions. For γ-rays, four components were determined with ultrafast decay time of less than one nanosecond and slow time in the order of magnitude of microsecond. It was found that the dependence on the energy deposited by γ-rays of the fraction as well as the decay time of the three slow components was small. However, significant dependence was observed for the ultrafast component. Two or three components were determined for thermal neutrons and fast neutrons without observing a component with fast decay time. To verify the approach used it was first applied to scintillation pulses induced by γ-rays in a NaI(Tl) detector. We found the results were consistent with well-known data already published in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Thermal Recovery of Colloidal Quantum Dot Ensembles Following Photoinduced Dimming

Colloidal CdSe quantum dot (QD) core ensembles were photodimmed and allowed to recover in the dark using ambient thermal energy at a range of temperatures. Nonlinear thermal recovery is well described by a stretched exponential function, and further analysis yields an underlying probability distribution of rate constants. Casting the rate constants as a collection of first-order activated processes provides an activation barrier probability distribution with significant density at room-temperature thermal energy that peaks at 200 meV before decaying to zero. This treatment for the recovery transition intuitively describes the distributed kinetics observed and complements commonly proposed blinking mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Organic thin-film transistors with a bottom bilayer gate dielectric having a low operating voltage and high operational stability

This study reports on p-channel bottom-gate organic thin-film transistors (OTFT) that achieve low-voltage operation with a thin bilayer gate dielectric of CYTOP/HfO 2 that also leads to high operational stability. A bottom-gate geometry allows the thickness of the gate dielectric to be reduced to 17 nm, thereby increasing the gate dielectric capacitance density to a value of up to 258 nF/cm 2 . All OTFTs yielded threshold voltages (V TH ) lower than -1 V, thereby providing minimum operating voltage (gate to source voltage ~ V TH ) of -1 V with field-effect mobility values in the range from 0.3 to 0.8 cm 2 /Vs and subthreshold swing values below 100 mV/dec. Operational stability during DC bias stress was found similar to that measured in devices with a top-gate geometry, with about 1% of drain current change after 6 h. Here, using a double-stretched exponential function, the operational stability characteristics were modeled. It was found that by increasing the metal oxide layer thickness, the threshold voltage can shift toward positive values under DC stress tests. For CYTOP layer thicknesses above 15 nm, a thicker CYTOP layer was found to shift the threshold voltage in the opposite direction toward negative values. Furthermore, these p-channel bottom-gate organic transistor with a bilayer gate dielectric of CYTOP/HfO 2 combine high mobility, high operational stability, and lower voltage operation of -1 V compared to top-gate OTFTs.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Chemical Durability and Dissolution Kinetics of Iodoapatite in Aqueous Solutions

Understanding the long-term release of radionuclides from nuclear waste to the environment is critical for public acceptance and sustainability of nuclear energy. Iodoapatite, a synthetic material similar to mineral vanadinite proposed for radioactive iodine-129 immobilization, is employed in this study as a model system for iodine waste forms and ceramic waste forms in general to understand its long-term chemical durability. Semidynamic leaching experiments were performed in cap-sealed Teflon vessels to evaluate the chemical durability at temperatures from 20 to 90 degrees C and pH values from 4 to 9 using deionized water and pH buffer solutions. The leachates were analyzed using inductively coupled plasma-mass spectrometry. The leached surfaces were examined by X-ray diffraction, scanning electron microscopy, and Raman spectroscopy. Effects of test variables including surface-to-volume ratio, leachant replacement interval, and environmental variables including temperature and pH on the dissolution rate were systematically investigated. The activation energy of the dissolution was 16.9 ± 1.5 kJ/mol for the matrix elements and 34.4 ± 3.9 kJ/mol for the diffusive iodine release. The order of the pH effect on the dissolution rate as a power law exponent was 0.87 ± 0.08. The effect of the surface-to-volume ratio and replacement interval was approximated by a single exponential function rise to maximum. Fully parametrized models were then combined to predict iodine release rate under various conditions. The result suggests that the long-term iodine release is controlled by iodide diffusion when the matrix dissolution rate is very low in near neutral pH solutions and by matrix dissolution when the dissolution rate is high at low pH. The present study demonstrates a mechanistic approach to parametrize models that can be used to evaluate the performance of nuclear waste forms under various disposal environments.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Non-Darcy interfacial dynamics of air-water two-phase flow in rough fractures under drainage conditions

Two-phase flow interfacial dynamics in rough fractures is fundamental to understanding fluid transport in fractured media. The Haines jump of non-Darcy flow in porous media has been investigated at pore scales, but its fundamental processes in rough fractures remain unclear. In this study, the micron-scale Haines jump of the air-water interface in rough fractures was investigated under drainage conditions, with the air-water interface tracked using dyed water and an imaging system. The results indicate that the interfacial velocities represent significant Haines jumps when the meniscus passes from a narrow "throat" to a wide "body", with jump velocities as high as five times the bulk drainage velocity. Locally, each velocity jump corresponds to a fracture aperture variation; statistically, the velocity variations follow an exponential function of the aperture variations at a length scale of ~100 µm to ~100 mm. This spatial-scale-invariant correlation may indicate that the high-speed local velocities during the Haines jump would not average out spatially for a bulk system. The results may help in understanding the origin of interface instabilities and the resulting non-uniform phase distribution, as well as the micron-scale essence of the spatial and temporal instability of two-phase flow in fractured media at the macroscopic scale.

42 ENGINEERING↗

DOE OSTI2012

Monte Carlo code G3sim for simulation of plastic scintillator detectors with wavelength shifter fiber readout

A detailed description of a compact Monte Carlo simulation code ''G3sim'' for studying the performance of a plastic scintillator detector with wavelength shifter (WLS) fiber readout is presented. G3sim was developed for optimizing the design of new scintillator detectors used in the GRAPES-3 extensive air shower experiment. Propagation of the blue photons produced by the passage of relativistic charged particles in the scintillator is treated by incorporating the absorption, total internal, and diffuse reflections. Capture of blue photons by the WLS fibers and subsequent re-emission of longer wavelength green photons is appropriately treated. The trapping and propagation of green photons inside the WLS fiber is treated using the laws of optics for meridional and skew rays. Propagation time of each photon is taken into account for the generation of the electrical signal at the photomultiplier. A comparison of the results from G3sim with the performance of a prototype scintillator detector showed an excellent agreement between the simulated and measured properties. The simulation results can be parametrized in terms of exponential functions providing a deeper insight into the functioning of these versatile detectors. G3sim can be used to aid the design and optimize the performance of scintillator detectors prior to actual fabrication that may result in a considerable saving of time, labor, and money spent.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗