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At least 811 records · Page 45

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn–Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Model for Phosphosilicate Glass Deposition via POCl3 for Control of Phosphorus Dose in Si

Effective control of diffused phosphorus profiles in crystalline silicon requires detailed understanding of the doping process. We develop a model and analyze concentration profiles within the deposited phosphosilicate glass (PSG) for a range of POCl3 conditions. During predeposition, a PSG layer with composition nearly independent of process conditions forms. This layer is separated from Si by a thin SiO2 layer. There is also strong accumulation of P at the SiO2-Si interface. A simple linear-parabolic model cannot fully explain the kinetics of thickness and dose; while an improved model including oxygen dependence and dose saturation gives better fits to the experiments.

Control↗

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Baseline meteorological soundings for parametric environmental investigations at Kennedy Space Center and Vandenberg Air Force Base

Meteorological soundings representative of the atmospheric environment at the Kennedy Space Center, Florida and Vandenberg Air Force Base, California, are presented. Synthetic meteorological soundings at Kennedy Space Center, including fall, spring, and a sea breeze, and at Vandenberg Air Force Base (sea breeze with low and high level inversion and stationary upper level troughs) are shown. Soundings of frontal passages are listed. The Titan launch soundings at Kennedy Space Center present a wide range of meteorological conditions, both seasonal and time of day variations. The meteorological data input of altitude, wind speed, wind direction, temperature, and pressure may be used as meteorological inputs for the NASA/MSFC Multilayer Diffusion Model or other models to obtain quantitative estimates of effluent concentrations associated with the potential emission of major combustion products in the lower atmosphere to simulate actual launches of space vehicles. The Titan launch soundings are also of value in terms of rocket effluent measurements for analysis purposes.

Susko, M.↗

Prediction of Laminar and Turbulent Boundary Layer Flow Separation in V/STOL Engine Inlets

A description is presented of the development of the boundary layer on the lip and diffuser surface of a subsonic inlet at arbitrary operating conditions of mass flow rate, free stream velocity and incidence angle. Both laminar separation on the lip and turbulent separation in the diffuser are discussed. The agreement of the theoretical results with model experimental data illustrates the capability of the theory to predict separation. The effects of throat Mach number, inlet size, and surface roughness on boundary layer development and separation are illustrated.

Chou, D. C.↗

Bulk Formation of Metallic Glasses and Amorphous Silicon from the Melt

By using metallic glass compositions with a high relative glass transition temperature, such as Pd40Ni40P20, homogeneous nucleation also becomes negligible. Large (5g) masses of this alloys were obtained using a molten B2O3 flux. Presently, bulk glass formation in iron based glasses is being investigated. It is expected that if an undercooling of about 250K can be achieved in a Ge or Si melt, formation of the amorphous semiconductor phase (rather than the crystal) may be kinetically favored. The volumetric behavior of undercooled liquid Ga droplet dispersion is investigated by dilatometry. A theoretical model (both analytical and numerical) was developed for transient nucleation in glass forming melts. The model, originally designed for isothermal conditions, was extended to continuous quenching. It is being applied to glass formation in various metallic and oxide systems. A further refinement will be the inclusion of diffusion controlled interfacial rearrangements governing the growth of the crystal embryos.

Spaepen, F.↗

Algorithm for Computing Particle/Surface Interactions

An algorithm has been devised for predicting the behaviors of sparsely spatially distributed particles impinging on a solid surface in a rarefied atmosphere. Under the stated conditions, prior particle-transport models in which (1) dense distributions of particles are treated as continuum fluids; or (2) sparse distributions of particles are considered to be suspended in and to diffuse through fluid streams are not valid.

Hughes, David W.↗

Passive Rocket Diffuser Theory: A Re-Examination of Minimum Second Throat Size

Second-throat diffusers serve to isolate rocket engines from the effects of ambient back pressure during testing without using active control systems. Among the most critical design parameters is the relative area of the diffuser throat to that of the nozzle throat. A smaller second throat is generally desirable because it decreases the stagnation-to-ambient pressure ratio the diffuser requires for nominal operation. There is a limit, however. Below a certain size, the second throat can cause pressure buildup within the diffuser and prevent it from reaching the start condition that protects the nozzle from side-load damage. This paper presents a method for improved estimation of the minimum second throat area which enables diffuser start. The new 3-zone model uses traditional quasi-one-dimensional compressible flow theory to approximate the structure of two distinct diffuser flow fields observed in Computational Fluid Dynamics (CFD) simulations and combines them to provide a less-conservative estimate of the second throat size limit. It is unique among second throat sizing methods in that it accounts for all major conical nozzle and second throat diffuser design parameters within its limits of application. The performance of the 3-zone method is compared to the historical normal shock and force balance methods, and verified against a large number of CFD simulations at specific heat ratios of 1.4 and 1.25. Validation is left as future work, and the model is currently intended to function only as a first-order design tool.

Jones, Daniel R.↗

Methane Hydrate Formation from Enhanced Organic Carbon Burial During Glacial Lowstands: Examples from the Gulf of Mexico

Methane hydrates in fine-grained marine sediments are often found within veins and fractures occupying discrete depth intervals that are surrounded by hydrate-free sediments. As they are not connected with gas sources beneath the base of the methane hydrate stability zone (MHSZ), these isolated hydrate-bearing intervals have been interpreted as formed by in situ microbial methane. We investigate here the hypothesis that these hydrate deposits form in sediments that were deposited during glacial lowstands and contain higher amounts of labile particulate organic carbon (POC), leading to enhanced microbial methanogenesis. During Pleistocene lowstands, river loads are deposited near the steep top of the continental slope and turbidity currents transport organic-rich, fine-grained sediments to deep waters. Faster sedimentation rates during glacial periods result in better preservation of POC because of decreased exposure times to oxic conditions. The net result is that more labile POC enters the methanogenic zone and more methane is generated in these sediments. To test this hypothesis, we apply an advection-diffusion-reaction model with a time-dependent deposition of labile POC at the seafloor controlled by glacioeustatic sea level variations in the last 250 kyr. The model is run for parameters estimated at three sites drilled by the 2009 Gulf of Mexico Joint Industry Project: Walker Ridge in the Terrebonne Basin (WR313-G and WR313-H) and Green Canyon near the canyon embayment into the Sigsbee Escarpment (GC955-H). In the model, gas hydrate forms in sediments with higher labile POC content deposited during the glacial cycle between 230 and 130 kyr (marine isotope stages 6 and 7). The corresponding depth intervals in the three sites contain hydrates, as shown by high bulk electrical resistivities and resistive subvertical fracture fills. This match supports the hypothesis that enhanced POC burial during glacial lowstands can result in hydrate formation from in situ microbial methanogenesis. Our results have implications for carbon cycling during glacial/interglacial cycles and for hydrate accumulation in the MHSZ. In particular, once hydrate-bearing intervals formed during glacial periods are buried beneath the MHSZ and dissociate, gas bubbles can rise and recycle microbial methane into the MHSZ.

Malinverno, Alberto↗

Analytic and numerical models of wave-CISK with conditional heating

Wave-CISK with conditional heating is investigated in the equatorial zonal-height plane by analytic and numerical techniques. For two- and three-level models, previous results are extended to give additional evidence that the most unstable mode has a single wet region of infinitesimal width. A three-level model has qualitatively similar behavior as the two-level model except that propagating solutions are possible due to coalescence of internal vertical modes. Phase speeds with conditional heating are found to be slightly greater than those for unconditional heating. The structure has one circulation cell in the vertical and is asymmetric in longitude with stronger motion on the leading edge. Growth rate is inversely proportional to the width of the single wet region. That width can be limited by second-order diffusion. A general integral relationship between growth rate, viscosity, phase speed, and heating is derived. The main conclusion is that the linear wave-CISK catastrophe is modified by conditional heating but not eliminated. The preferred mode of instability has one wet region, but it occurs on the smallest possible scale. It is likely that numerical models that use conditional heating are sensitive to resolution, especially for the commonly used spectral truncations, unless there is sufficiently strong damping at the smallest scales.

Crum, Francis X.↗

Nonlocal Convection-Diffusion Problems on Bounded Domains and Finite-Range Jump Processes

In this paper, a nonlocal convection-diffusion model is introduced for the master equation of Markov jump processes in bounded domains. With minimal assumptions on the model parameters, the nonlocal steady and unsteady state master equations are shown to be well-posed in a weak sense. Finally, then the nonlocal operator is shown to be the generator of finite-range nonsymmetric jump processes and, when certain conditions on the model parameters hold, the generators of finite and infinite activity Lévy and Lévy-type jump processes are shown to be special instances of the nonlocal operator.

97 MATHEMATICS AND COMPUTING↗

Measurements of He-Ar, He-N 2 , and He-air thermal creep slip and accommodation coefficients at high temperatures

Understanding gas flows in capillaries has many applications in modeling the transport of gases in nano-structured, porous, or fractured media. A network of capillaries can often approximate these media, and also information on gas-surface interactions obtained from capillary experiments can be used for modeling flows in these media. Experimental data on flows of different mixtures of He-Ar, He-N 2 , and He-air in the slip regime and in stainless steel capillaries at high temperatures were obtained by using a two-bulb apparatus. An accurate expression for the thermal creep slip coefficients with the Lennard-Jones potential parameters and diffuse-specular reflection gas-surface interaction conditions were then used to obtain the accommodation coefficients for the different gases. The experimental data are best described with values of accommodation coefficients in the range of 0.1–0.3 for He and 0.5–1.0 for Ar, N 2 , and air. Further, the use of values in this range is suggested for modeling gaseous flows in capillaries and nano-structured, porous, or fractured media if other direct measured values for a particular medium are unavailable.

42 ENGINEERING↗

A dedicated compression device for high resolution X-ray tomography of compressed gas diffusion layers

We present an experimental approach to study the three-dimensional microstructure of gas diffusion layer (GDL) materials under realistic compression conditions. A dedicated compression device was designed that allows for synchrotron-tomographic investigation of circular samples under well-defined compression conditions. The tomographic data provide the experimental basis for stochastic modeling of nonwoven GDL materials. A plain compression tool is used to study the fiber courses in the material at different compression stages. Transport relevant geometrical parameters, such as porosity, pore size, and tortuosity distributions, are exemplarily evaluated for a GDL sample in the uncompressed state and for a compression of 30 vol.%. To mimic the geometry of the flow-field, we employed a compression punch with an integrated channel-rib-profile. It turned out that the GDL material is homogeneously compressed under the ribs, however, much less compressed underneath the channel. GDL fibers extend far into the channel volume where they might interfere with the convective gas transport and the removal of liquid water from the cell.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Differential rotation in a solar-driven quasi-axisymmetric circulation

The concept of a quasi-axisymmetric circulation is used to explore the global scale dynamics of planetary atmospheres. A numerical circulation model applicable to Jupiter is presented, and an analytical study is performed elucidating the conditions leading to differential rotation in an atmosphere which is convectively unstable. A linear system forced by solar differential heating is considered, with nonlinear effects arising from advection being represented in the form of eddy diffusion. An empirical, latitudinal spectrum of the observed zonal wind field on Jupiter is discussed. Numerical solutions are presented which reveal banded wind fields with alternating and equatorial zonal jets and a multicellular Ferrel-Thomson meridional circulation consistent with the observed cloud striations on Jupiter. The vertical derivatives are parameterized to construct a simplified one-layer model.

Mayr, H. G.↗

Impact of the microstructure model on coupled simulation of drying and accelerated carbonation

During carbonation, the microstructure of a cement paste is strongly modified, which induces a dynamic feedback loop impacting the global advancement of the reaction. In this study, we investigate the effect of the microstructure model on simulations of accelerated carbonation of cement pastes. A variable-porosity reactive transport model with a new microstructure model is used. To match the chemical layers created by the carbonation front, we use a layered microstructure model. We demonstrate that qualitative prediction for a large range of conditions and formulations can only be obtained if the macroscopic parameters of the carbonated layer can be modelled accurately. In particular, the saturation dependent parameters, such as the capillary pressure or the relative diffusion coefficients, control the rate of advancement of the reaction front since a high saturation inhibits the carbon dioxide diffusion.

36 MATERIALS SCIENCE↗

Evaluation of accessible mineral surface areas for improved prediction of mineral reaction rates in porous media

The rates of mineral dissolution reactions in porous media are difficult to predict, in part because of a lack of understanding of mineral reactive surface area in natural porous media. Common estimates of mineral reactive surface area used in reactive transport models for porous media are typically ad hoc and often based on average grain size, increased to account for surface roughness or decreased by several orders of magnitude to account for reduced surface reactivity of field as opposed to laboratory samples. In this paper, accessible mineral surface areas are determined for a sample from the reservoir formation at the Nagaoka pilot CO 2 injection site (Japan) using a multi-scale image analysis based on synchrotron X-ray microCT, SEM QEMSCAN, XRD, SANS, and FIB-SEM. This analysis not only accounts for accessibility of mineral surfaces to macro-pores, but also accessibility through connected micro-pores in smectite, the most abundant clay mineral in this sample. While the imaging analysis reveals that most of the micro- and macro-pores are well connected, some pore regions are unconnected and thus inaccessible to fluid flow and diffusion. To evaluate whether mineral accessible surface area accurately reflects reactive surface area a flow-through core experiment is performed and modeled at the continuum scale. The core experiment is performed under conditions replicating the pilot site and the evolution of effluent solutes in the aqueous phase is tracked. Various reactive surface area models are evaluated for their ability to capture the observed effluent chemistry, beginning with parameter values determined as a best fit to a disaggregated sediment experiment (Beckingham et al., 2016) described previously. Simulations that assume that all mineral surfaces are accessible (as in the disaggregated sediment experiment) over-predict the observed mineral reaction rates, suggesting that a reduction of RSA by a factor of 10–20 is required to match the core flood experimental data. While the fit of the effluent chemistry (and inferred mineral dissolution rates) greatly improve when the pore-accessible mineral surface areas are used, it was also necessary to include highly reactive glass phases to match the experimental observations, in agreement with conclusions from the disaggregated sediment experiment. Finally, it is hypothesized here that the 10–20 reduction in reactive surface areas based on the limited pore accessibility of reactive phases in core flood experiment may be reasonable for poorly sorted and cemented sediments like those at the Nagaoka site, although this reflects pore rather than larger scale heterogeneity.

58 GEOSCIENCES↗

Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations

Chrome-molybdenum steel (2.25Cr1Mo steel) is one of the main materials of a steam generator (SG) in high-temperature reactor-pebblebed modules (HTR-PM). It is essential to analyze the source term of tritium in this material, because the behavior of tritium in a SG is important for performing source term analysis in normal and accident conditions. In this article, the diffusion behavior of H atom in 2.25Cr1Mo steel was calculated to estimate the diffusivity of tritium using first-principles density functional theory. To develop and simplify the model of hydrogen diffusion in 2.25Cr1Mo steel, the impact of Cr and Mo on the diffusion of hydrogen in bcc-Fe were first calculated, all the possible diffusion paths were considered, and the minimum energy path was obtained. The diffusion activation energy and pre-exponential factor of the diffusion coefficient were obtained from Vienna Ab initio Simulation Package combined with the climbing image-nudged elastic band method. Here the results indicate that the minimum energy path for the impurity H atom is from one tetrahedral interstitial site to an adjacent tetrahedral interstitial site. The function of the diffusion coefficient of H in 2.25Cr1Mo steel with temperature T can be expressed as D = 1.486 X 10 -7 x ($\frac{-16.350kJ/mol}{RT}$) (M2/s). The diffusion coefficient of our calculation and some of the previous experiments have an excellent quantitative agreement, which indicates the reliability of our crystalline model and the practicability of the present theoretical approach. More importantly, the computational results in this work can be treated as a good screening method to collect reasonable experimental data, which will provide a good reference for tritium source term evaluation in the SG of the HTR-PM.

36 MATERIALS SCIENCE↗

Predictive model of scintillator plastic fogging in portals

We have developed a science-based predictive model for fogging of the scintillator plastics deployed in radiation portal monitors. The only input required is the weather conditions [i.e., daily high and low, for temperature and relative humidity (R.H.)]. The code utilizes this information, together with a thermodynamic model of the water content in equilibrium with the plastic surface, a diffusion model of the water transport into the interior of scintillator plastic panel, and a comparison of the resulting paired “water-content/night-temperature” points as a function of position in the panel against an empirical “fog-line” that establishes a water/temperature criterion for the onset of fogging. In conclusion, we have analyzed the behavior of several representative portal monitor sites, and the output of the model analysis is reasonably consistent with observation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗