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At least 199 records · Page 11

The Topology of Symmetric Tensor Fields

Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

Levin, Yingmei↗

Mars-Gram Validation with Mars Global Surveyor Data

Mars Global Reference Atmospheric Model (Mars-GRAM 2001) is an engineering-level Mars atmosphere model widely used for many b4ars mission applications. From 0-80 km, it is based on NASA Ames Mars General Circulation Model (MGCM), while above 80 km it is based on University of Arizona Mars Thermospheric General Circulation Model. Mars-GRAM 2001 and MGCM use surface topography from Mars Global Surveyor Mars Orbiting Laser Altimeter (MOLA). Validation studies are described comparing Mars-GRAM with Mars Global Surveyor Radio Science (RS) and Thermal Emission Spectrometer (TES) data. RS data from 2480 profiles were used, covering latitudes 75deg S to 72deg N, surface to approx. 40 km, for seasons ranging from areocentric longitude of Sun (Ls) = 70-160deg and 265-310deg. RS data spanned a range of local times, mostly 0-9 hours and 18-24 hours. For interests in aerocapture and precision landing, comparisons concentrated on atmospheric density. At a fixed height of 20 km, measured RS density varied by about a factor of 2.5 over the range of latitudes and Ls values observed. Evaluated at matching positions and times, average RS/Mars-GRAM density ratios were generally lf0.05, except at heights above approx. 25 km and latitudes above approx.50deg N. Average standard deviation of RS/Mars-GRAM density ratio was 6%. TES data were used covering surface to approx. 40 km, over more than a full Mars year (February, 1999 - June, 2001, just before start of Mars global dust storm). Depending on season, TES data covered latitudes 85deg S to 85deg N. Most TES data were concentrated near local times 2 hours and 14 hours. Observed average TES/Mars-GRAM density ratios were generally 1+/-0.05, except at high altitudes (15-30 km, depending on season) and high latitudes (> 45deg N), or at most altitudes in the southern hemisphere at Ls approx. 90 and 180deg). Compared to TES averages for a given latitude and season, TES data had average density standard deviation about the mean of approx. 6.5-10.5% (varying with height) for all data, or approx. 5- 12%, depending on time of day and dust optical depth. Average standard deviation of TES/Mars-GRAM density ratio was 8.9% for local time 2 hours and 7.1% for 1o:al time 14 hours. Thus standard deviation of observed TES/Mars-GRAM density ratio, evaluated at matching positions and times, is about the same as the standard deviation of TES data about the TES mean value at a given position and season.

Justus, C. G.↗

Mars Global Reference Atmospheric Model (Mars-GRAM) and Database for Mission Design

Mars Global Reference Atmospheric Model (Mars-GRAM 2001) is an engineering-level Mars atmosphere model widely used for many Mars mission applications. From 0-80 km, it is based on NASA Ames Mars General Circulation Model, while above 80 km it is based on Mars Thermospheric General Circulation Model. Mars-GRAM 2001 and MGCM use surface topography from Mars Global Surveyor Mars Orbiting Laser Altimeter. Validation studies are described comparing Mars-GRAM with Mars Global Surveyor Radio Science and Thermal Emission Spectrometer data. RS data from 2480 profiles were used, covering latitudes 75 deg S to 72 deg N, surface to approximately 40 km, for seasons ranging from areocentric longitude of Sun (Ls) = 70-160 deg and 265-310 deg. RS data spanned a range of local times, mostly 0-9 hours and 18-24 hours. For interests in aerocapture and precision landing, comparisons concentrated on atmospheric density. At a fixed height of 20 km, RS density varied by about a factor of 2.5 over ranges of latitudes and Ls values observed. Evaluated at matching positions and times, these figures show average RSMars-GRAM density ratios were generally 1+/-)0.05, except at heights above approximately 25 km and latitudes above approximately 50 deg N. Average standard deviation of RSMars-GRAM density ratio was 6%. TES data were used covering surface to approximately 40 km, over more than a full Mars year (February, 1999 - June, 2001, just before start of a Mars global dust storm). Depending on season, TES data covered latitudes 85 deg S to 85 deg N. Most TES data were concentrated near local times 2 hours and 14 hours. Observed average TES/Mars-GRAM density ratios were generally 1+/-0.05, except at high altitudes (15-30 km, depending on season) and high latitudes (greater than 45 deg N), or at most altitudes in the southern hemisphere at Ls approximately 90 and 180 deg. Compared to TES averages for a given latitude and season, TES data had average density standard deviation about the mean of approximately 2.5% for all data, or approximately 1-4%, depending on time of day and dust optical depth. Average standard deviation of TES/Mars-GRAM density ratio was 8.9% for local time 2 hours and 7.1% for local time 14 hours. Thus standard deviation of observed TES/Mars-GRAM density ratio, evaluated at matching positions and times, is about three times the standard deviation of TES data about the TES mean value at a given position and season.

Justus, C. G.↗

N2/O2/H2 Dual-Pump Cars: Validation Experiments

The dual-pump coherent anti-Stokes Raman spectroscopy (CARS) method is used to measure temperature and the relative species densities of N2, O2 and H2 in two experiments. Average values and root-mean-square (RMS) deviations are determined. Mean temperature measurements in a furnace containing air between 300 and 1800 K agreed with thermocouple measurements within 26 K on average, while mean mole fractions agree to within 1.6 % of the expected value. The temperature measurement standard deviation averaged 64 K while the standard deviation of the species mole fractions averaged 7.8% for O2 and 3.8% for N2, based on 200 single-shot measurements. Preliminary measurements have also been performed in a flat-flame burner for fuel-lean and fuel-rich flames. Temperature standard deviations of 77 K were measured, and the ratios of H2 to N2 and O2 to N2 respectively had standard deviations from the mean value of 12.3% and 10% of the measured ratio.

OByrne, S.↗

Spatial coding of eye movements relative to perceived earth and head orientations during static roll tilt

This purpose of this study was to examine the spatial coding of eye movements during static roll tilt (up to +/-45 degrees) relative to perceived earth and head orientations. Binocular videographic recordings obtained in darkness from eight subjects allowed us to quantify the mean deviations in gaze trajectories along both horizontal and vertical coordinates relative to the true earth and head orientations. We found that both variability and curvature of gaze trajectories increased with roll tilt. The trajectories of eye movements made along the perceived earth-horizontal (PEH) were more accurate than movements along the perceived head-horizontal (PHH). The trajectories of both PEH and PHH saccades tended to deviate in the same direction as the head tilt. The deviations in gaze trajectories along the perceived earth-vertical (PEV) and perceived head-vertical (PHV) were both similar to the PHH orientation, except that saccades along the PEV deviated in the opposite direction relative to the head tilt. The magnitude of deviations along the PEV, PHH, and PHV corresponded to perceptual overestimations of roll tilt obtained from verbal reports. Both PEV gaze trajectories and perceptual estimates of tilt orientation were different following clockwise rather than counterclockwise tilt rotation; however, the PEH gaze trajectories were less affected by the direction of tilt rotation. Our results suggest that errors in gaze trajectories along PEV and perceived head orientations increase during roll tilt in a similar way to perceptual errors of tilt orientation. Although PEH and PEV gaze trajectories became nonorthogonal during roll tilt, we conclude that the spatial coding of eye movements during roll tilt is overall more accurate for the perceived earth reference frame than for the perceived head reference frame.

NASA Discipline Neuroscience↗

Compensation for primary reflector wavefront error

In a telescope having primary and secondary reflectors, wherein the actual primary reflector surface deviates from an ideal primary reflector surface, such deviation is compensated for. At least one intermediate element forms an image of the primary surface onto the secondary surface, so each point on the secondary surface corresponds to a point on the primary surface. The secondary surface is formed with a deviation from an ideal secondary surface, with the piston distance of each point on the actual secondary surface equal to the piston distance of a corresponding point on the actual primary surface from the ideal primary surface. It is found that this results in electromagnetic (e.g., light) rays which strike a deviating area of the actual primary surface being brought to the same focus as if the actual primary surface did not have a deviation from an ideal primary surface.

Meinel, Aden B.↗

Models of Lift and Drag Coefficients of Stalled and Unstalled Airfoils in Wind Turbines and Wind Tunnels

Equations are developed with which to calculate lift and drag coefficients along the spans of torsionally-stiff rotating airfoils of the type used in wind turbine rotors and wind tunnel fans, at angles of attack in both the unstalled and stalled aerodynamic regimes. Explicit adjustments are made for the effects of aspect ratio (length to chord width) and airfoil thickness ratio. Calculated lift and drag parameters are compared to measured parameters for 55 airfoil data sets including 585 test points. Mean deviation was found to be -0.4 percent and standard deviation was 4.8 percent. When the proposed equations were applied to the calculation of power from a stall-controlled wind turbine tested in a NASA wind tunnel, mean deviation from 54 data points was -1.3 percent and standard deviation was 4.0 percent. Pressure-rise calculations for a large wind tunnel fan deviated by 2.7 percent (mean) and 4.4 percent (standard). The assumption that a single set of lift and drag coefficient equations can represent the stalled aerodynamic behavior of a wide variety of airfoils was found to be satisfactory.

Spera, David A.↗

Towards Behavioral Reflexion Models

Software architecture has become essential in the struggle to manage today s increasingly large and complex systems. Software architecture views are created to capture important system characteristics on an abstract and, thus, comprehensible level. As the system is implemented and later maintained, it often deviates from the original design specification. Such deviations can have implication for the quality of the system, such as reliability, security, and maintainability. Software architecture compliance checking approaches, such as the reflexion model technique, have been proposed to address this issue by comparing the implementation to a model of the systems architecture design. However, architecture compliance checking approaches focus solely on structural characteristics and ignore behavioral conformance. This is especially an issue in Systems-of- Systems. Systems-of-Systems (SoS) are decompositions of large systems, into smaller systems for the sake of flexibility. Deviations of the implementation to its behavioral design often reduce the reliability of the entire SoS. An approach is needed that supports the reasoning about behavioral conformance on architecture level. In order to address this issue, we have developed an approach for comparing the implementation of a SoS to an architecture model of its behavioral design. The approach follows the idea of reflexion models and adopts it to support the compliance checking of behaviors. In this paper, we focus on sequencing properties as they play an important role in many SoS. Sequencing deviations potentially have a severe impact on the SoS correctness and qualities. The desired behavioral specification is defined in UML sequence diagram notation and behaviors are extracted from the SoS implementation. The behaviors are then mapped to the model of the desired behavior and the two are compared. Finally, a reflexion model is constructed that shows the deviations between behavioral design and implementation. This paper discusses the approach and shows how it can be applied to investigate reliability issues in SoS.

Ackermann, Christopher↗

Design and Evaluation of a Dynamic Programming Flight Routing Algorithm Using the Convective Weather Avoidance Model

The optimization of traffic flows in congested airspace with varying convective weather is a challenging problem. One approach is to generate shortest routes between origins and destinations while meeting airspace capacity constraint in the presence of uncertainties, such as weather and airspace demand. This study focuses on development of an optimal flight path search algorithm that optimizes national airspace system throughput and efficiency in the presence of uncertainties. The algorithm is based on dynamic programming and utilizes the predicted probability that an aircraft will deviate around convective weather. It is shown that the running time of the algorithm increases linearly with the total number of links between all stages. The optimal routes minimize a combination of fuel cost and expected cost of route deviation due to convective weather. They are considered as alternatives to the set of coded departure routes which are predefined by FAA to reroute pre-departure flights around weather or air traffic constraints. A formula, which calculates predicted probability of deviation from a given flight path, is also derived. The predicted probability of deviation is calculated for all path candidates. Routes with the best probability are selected as optimal. The predicted probability of deviation serves as a computable measure of reliability in pre-departure rerouting. The algorithm can also be extended to automatically adjust its design parameters to satisfy the desired level of reliability.

Ng, Hok K.↗

Herschel Extreme Lensing Line Observations: Dynamics of Two Strongly Lensed Star-Forming Galaxies near Redshift z=2*

We report on two regularly rotating galaxies at redshift z approx. = 2, using high-resolution spectra of the bright [C microns] 158 micrometers emission line from the HIFI instrument on the Herschel Space Observatory. Both SDSS090122.37+181432.3 ("S0901") and SDSSJ120602.09+514229.5 ("the Clone") are strongly lensed and show the double-horned line profile that is typical of rotating gas disks. Using a parametric disk model to fit the emission line profiles, we find that S0901 has a rotation speed of v sin(i) approx. = 120 +/- 7 kms(sup −1) and a gas velocity dispersion of (standard deviation)g < 23 km s(sup −1) (1(standard deviation)). The best-fitting model for the Clone is a rotationally supported disk having v sin(i) approx. = 79 +/- 11 km s(sup −1) and (standard deviation)g 4 kms(sup −1) (1(standard deviation)). However, the Clone is also consistent with a family of dispersion-dominated models having (standard deviation)g = 92 +/- 20 km s(sup −1). Our results showcase the potential of the [C microns] line as a kinematic probe of high-redshift galaxy dynamics: [C microns] is bright, accessible to heterodyne receivers with exquisite velocity resolution, and traces dense star-forming interstellar gas. Future [C microns] line observations with ALMA would offer the further advantage of spatial resolution, allowing a clearer separation between rotation and velocity dispersion.

LENSING↗

Comparison of Profile Total Ozone from SBUV (v8.6) with GOME-Type and Ground-Based Total Ozone for a 16-Year Period (1996 to 2011)

This paper describes the comparison of the variability of total column ozone inferred from the three independent multi-year data records, namely, (i) Solar Backscatter Ultraviolet Instrument (SBUV) v8.6 profile total ozone, (ii) GTO (GOME-type total ozone), and (iii) ground-based total ozone data records covering the 16-year overlap period (March 1996 through June 2011). Analyses are conducted based on area-weighted zonal means for 0-30degS, 0-30degN, 50-30degS, and 30-60degN. It has been found that, on average, the differences in monthly zonal mean total ozone vary between −0.3 and 0.8% and are well within 1 %. For GTO minus SBUV, the standard deviations and ranges (maximum minus minimum) of the differences regarding monthly zonal mean total ozone vary between 0.6-0.7% and 2.8-3.8% respectively, depending on the latitude band. The corresponding standard deviations and ranges regarding the differences in monthly zonal mean anomalies show values between 0.4-0.6% and 2.2-3.5 %. The standard deviations and ranges of the differences ground-based minus SBUV regarding both monthly zonal means and anomalies are larger by a factor of 1.4-2.9 in comparison to GTO minus SBUV. The ground-based zonal means demonstrate larger scattering of monthly data compared to satellite-based records. The differences in the scattering are significantly reduced if seasonal zonal averages are analyzed. The trends of the differences GTO minus SBUV and ground-based minus SBUV are found to vary between −0.04 and 0.1%/yr (−0.1 and 0.3DU/yr). These negligibly small trends have provided strong evidence that there are no significant time-dependent differences among these multiyear total ozone data records. Analyses of the annual deviations from pre-1980 level indicate that, for the 15-year period of 1996 to 2010, all three data records show a gradual increase at 30-60degN from −5% in 1996 to −2% in 2010. In contrast, at 50-30degS and 30degS- 30degN there has been a leveling off in the 15 years after 1996. The deviations inferred from GTO and SBUV show agreement within 1 %, but a slight increase has been found in the differences during the period 1996-2010.

trends↗

Systematic Comparison of Photoionized Plasma Codes with Application to Spectroscopic Studies of AGN in X-Rays

Atomic data and plasma models play a crucial role in the diagnosis and interpretation of astrophysical spectra, thus influencing our understanding of the Universe. In this investigation we present a systematic comparison of the leading photoionization codes to determine how much their intrinsic differences impact X-ray spectroscopic studies of hot plasmas in photoionization equilibrium. We carry out our computations using the Cloudy, SPEX, and XSTAR photoionization codes, and compare their derived thermal and ionization states for various ionizing spectral energy distributions. We examine the resulting absorption-line spectra from these codes for the case of ionized outflows in active galactic nuclei. By comparing the ionic abundances as a function of ionization parameter, we find that on average there is about 30 deviation between the codes in where ionic abundances peak. For H-like to B-like sequence ions alone, this deviation in is smaller at about 10 on average. The comparison of the absorption-line spectra in the X-ray band shows that there is on average about 30 deviation between the codes in the optical depth of the lines produced at log 1 to 2, reducing to about 20 deviation at log 3. We also simulate spectra of the ionized outflows with the current and upcoming high-resolution X-ray spectrometers, on board XMM-Newton, Chandra, Hitomi, and Athena. From these simulations we obtain the deviation on the best-fit model parameters, arising from the use of different photoionization codes, which is about 10 to40. We compare the modeling uncertainties with the observational uncertainties from the simulations. The results highlight the importance of continuous development and enhancement of photoionization codes for the upcoming era of X-ray astronomy with Athena.

plasmas – atomic processes – atomic data – t↗

The role of the spatial heterogeneity and correlation length of surface wettability on two-phase flow in a CO 2 -water-rock system

This study characterized and modeled heterogeneous surface wettability in sandstone and investigated the role of spatial heterogeneity and correlation length of surface wettability on relative permeability in a supercritical CO 2 (scCO 2 )-brine-rock system. Understanding the role of wettability heterogeneity on relative permeability is essential to geological CO 2 sequestration, oil and gas recovery, and contaminated groundwater remediation. Although numerous studies have attempted to understand the influences of surface wettability, capillary number (Ca), and viscosity ratio, the role of the spatial variation and correlation length of surface wettability on two-phase flow in three-dimensional (3D) porous media has not been unraveled due to the challenges in the measurement and representation of realistic rock surface wettability. In this work, we conducted in-situ measurements of surface contact angle (CA) in a Bentheimer sandstone after CO 2 flooding using micro-computed tomography (micro-CT), and found that the pore-scale CA distribution on rock surfaces followed a log-normal distribution associated with a spatial correlation length. Based on the statistical information from CT scanning, a Gaussian random field was used to model CA distributions that had desired standard deviations and spatial correlation lengths, which were then adjusted within a certain range of values for sensitivity analyses to study their combined effects on the two-phase flow in the porous medium using the lattice Boltzmann (LB) method. The LB two-phase flow simulation was accelerated using hybrid, multicore parallel computing to overcome the challenges in simulating multiphase flow in a large 3D domain having 800 × 800 × 600 nodes. The simulation results showed that the surface wettability heterogeneity (i.e., standard deviation of CA) had a lesser effect on the relative permeability of the wetting fluid (water) but a more significant impact on the relative permeability of the non-wetting fluid (scCO 2 ). The Corey model was used to fit the LB-simulated relative permeability curves of water and scCO 2 and showed that the variations in the relative permeability curves for both water and scCO 2 increased as the standard deviation and spatial correlation length of CA increased. This study illustrated that the assumption of homogeneous surface wettability may cause errors in multiphase flow simulations. Furthermore, the impacts of both the standard deviation and spatial correlation length of CAs should be accounted for. This is the first study that explored the spatial correlation lengths associated with CA distributions on sandstone surfaces and comprehensively investigated the roles of both spatial variation and correlation length of CA on two-phase flow properties in 3D porous media. The optimized LB multiphase flow model was proved a powerful tool to study the interplays and combined effects of these statistical parameters, which had critical applications in numerous natural and engineering processes that involved multiphase flow in porous media.

58 GEOSCIENCES↗

Spectral distortions to momentum and scalar exchanges by non-turbulent motion and patchy landscape variability

Modifications to the spectra of turbulent velocity and scalars and co-spectra of vertical fluxes of momentum and scalars due to patchy landscape heterogeneity and non-stationarity are explored for a Mediterranean ecosystem. About 9 months of high frequency measurements of the three velocity components, water vapor concentration, carbon dioxide concentration, and air temperature were analyzed for different seasons (spring/summer) and prevalent wind directions (southeast/northwest). The two wind directions sampled a contrast of clumped and patchy landscape comprised of olive trees (southeast) and wall bounded flow disturbed by the presence of few upwind trees (northwest). The measured spectra and co-spectra were also compared to theoretical scaling forms from stationary, planar homogeneous flow, in the absence of subsidence as derived from the Kansas experiment. To assess the role of low frequency non-turbulent motion on the spectral and co-spectral content, a 5-min Fourier cutoff was introduced and the analysis was limited to near-neutral conditions where the boundary layer depth is shallow compared to its unstable counterpart. It was shown that the velocity statistics were not appreciably impacted by the low-frequency motion causing non-stationarity. Moreover, the turbulent scalar fluxes were also shown not to be significantly impacted by such low frequency motion. The scalar variances were impacted, especially the water vapor variance and its concomitant spectral shape. When the non-turbulent motion was filtered, the scalar spectra at low wavenumbers followed expectations from the so-called attached eddy hypothesis (i.e. exhibited a $k^{-1}_x$ scaling with $k_x$ defining the longitudinal wavenumber) applicable for near-neutral conditions. For momentum co-spectra, the canonical shapes from the Kansas experiment appear to describe well the measurements here and in both dominant directions and seasons with some adjustment to the integral time scales based on wind direction. For the scalar co-spectra, deviations from the Kansas experiment were prevalent. The most noticeable and surprising deviations were their slow decay with increased sampling frequency at inertial subrange scales. This slow decay was shown not to contribute appreciably to the overall scalar fluxes. At those fine scales, predictions from local isotropy were expected to hold. The scalar co-spectral deviations from local isotropy were then discussed using a simplified co-spectral budget model where scalar–scalar co-spectra naturally emerged and the interplay between landscape heterogeneity and a scale-dependent pressure-scalar de-correlation time was postulated. It is also envisaged that the findings here offer a preliminary template for analyzing eddy-covariance data in situations that deviate from ideal conditions, especially regarding low-frequency modulations of scalar spectra and vertical scalar flux co-spectra.

Canopy turbulence↗

An experimental and chemical kinetic modeling study of 4-butoxyheptane combustion

Here, the combustion kinetics of a novel oxygenated bioblendstock for diesel, 4-butoxyheptane (4-BH), was investigated experimentally using a flow reactor and a heated, high-pressure shock tube. The flow reactor experiments employed oxygen as the oxidizer and helium as the diluent with oxidation conducted at atmospheric pressure and 10 bar for temperatures from 400 to 1000 K at 20-K intervals. The fuel, oxidizer, and diluent flow rates were varied at different temperatures to maintain a constant initial fuel mole fraction of 1000 ppm, with stoichiometric equivalence ratio, and a residence time of 2.0 s. The reacted gas was fed to two separate GC systems that could qualitatively and quantitatively detect product species. Additionally, real fuel-air ignition delay time (IDT) data were collected using a heated, high-pressure shock-tube facility. Fuel lean (φ = 0.5) and stoichiometric (φ = 1.0) mixtures were investigated at 10 atm as well as at 30 atm for the fuel lean case for temperatures between 847 and 1259 K. A detailed chemical kinetics mechanism was developed to model the product distribution from the flow reactor and IDTs from the shock tube. The proposed model was able to predict the double NTC behavior in flow reactor experiments reasonably well. Model predictions at low temperatures were observed to be highly sensitive to the rate constants of ketohydroperoxide (KHP) decomposition in the case of the OOH group in α position which were modeled based on existing literature studies on ethers. It was noted that in the absence of theoretical or experimental studies, the rate constants for KHP decomposition used in the literature were empirically set. Additional studies are required to address the gap in model prediction obtained in this study and to reduce the uncertainty in kinetics models for ether oxidation. Predicted product concentrations and IDTs showed some quantitative agreement with experimental data, but the overall reactivity of the IDTs is underpredicted. Additionally, significant deviation is observed for the IDT results at 10 atm for the stoichiometric case with minor deviations for the other cases. The reaction pathways to the missing products were then further analyzed theoretically through quantum-mechanical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Forecasting Solar-Thermal Systems Performance under Transient Operation Using a Data-Driven Machine Learning Approach Based on the Deep Operator Network Architecture

Modeling and prediction of the dynamic behavior of thermal systems operating under intermittent energy input and variable load requirements represent one of the greatest challenges in the development of efficient and reliable renewable-based power generation technologies. In this work, a data-driven machine learning modeling framework was developed based on a modified version of the Deep Operator Network architecture where the time coordinate in the trunk net is replaced with historical data of the predicting quantity. The modeling framework can be used to accurately predict the performance of renewable-based energy conversion technologies including wind- and solar-based power plants. This novel framework was applied on a solar-thermal system that consists of a solar collection loop using a flat plate collector, a power generation loop comprising an Organic Rankine Cycle, and a thermal energy storage tank connecting both loops. Variable solar irradiance, air temperature, and power load profiles were used by the Deep Operator Network to predict the State-of-Charge and the efficiency of the thermal system for several days. The results were compared with the State-of-Charge and efficiency functions calculated using a physics-based model. For a simple operation scenario, characterized by a clear sky solar irradiance profile and constant load, the standard deviation in the State-of-Charge prediction by Deep Operator Network is below 0.9% during a seven-day prediction time horizon. For the most realistic operation scenario that considers real solar irradiance and a rough load profile, the maximum standard deviation in the predictions for the State-of-Charge and efficiency are below 6.8% and 2.5%, respectively. A comparison between Deep Operator Network and Long Short Term Memory network was also performed. In general, both networks predict very well the State-of-Charge for different data density conditions; however, a higher accuracy, with a standard deviation below 2.0%, is obtained by the Deep Operator Network during three and half days using sparser training data of 20-minute points. The same accuracy for the State-of-Charge prediction with the Long Short Term Memory network is achieved only for 14 h. Average standard deviations for the State-of-Charge prediction of 1.1% with the Deep Operator Network and 1.5% with the Long Short Term Memory network are obtained for a four-day prediction time using a denser training data of 5-minute points.

DeepONet↗

Reduced-Order Modeling Method for Phase-Change Thermal Energy Storage Heat Exchangers

Thermal energy storage can facilitate the effective utilization of renewable energy. To speed up the design process of thermal energy storage devices, it is critical to develop fast and accurate modeling methods for phase change material embedded heat exchangers (PCM HXs). This study developed and compared two approximation-assisted reduced-order PCM HX models for the simulation of thermal storage components and systems, which were verified against a validated finite-volume model. They are a pure black-box model, and a grey-box model based on the Number of Transfer Units (or effectiveness-NTU) approach. We used the reduced-order models to predict the performance of standalone PCM HX for 1000 cases with different fluid inlet conditions and HX designs. We also integrated the models with a vapor compression system to predict the compressor energy consumption and total charging time under various conditions. The results show that overall, the black-box model gave more accurate results than the grey-box model. On average, the mean absolute deviation in the PCM HX fluid outlet temperature was 0.05 K and 0.1 K for the black-box model and grey-box model, respectively. The grey-box model gave larger temperature deviation toward the end of the phase change process, due to the simplified two-node PCM representation. On the system level, the mean absolute deviation in compressor energy consumption was 0.2% and 0.3% for the black-box model and grey-box model, respectively. Their mean absolute deviation in total charging time was 1.1% and 2.6%, respectively. In terms of computation efficiency, the system simulation speedup ratio gained by using the reduced-order models was 11 to 57. System simulation time was decreased from an average of 1465 s to an average of 59 s. This shows that the proposed reduced-order modeling methods can be used to predict system performance of PCM HXs with less than 3% accuracy penalty, and 25 times less computational time than finite-volume models, enabling faster design and evaluation of PCM thermal storage devices.

25 ENERGY STORAGE↗

Ab initio molecular dynamics (AIMD) simulations of NaCl, UCl 3 molten salts

Ab initio molecular dynamics (AIMD) simulations are used to calculate select thermophysical and thermodynamic properties of NaCl, UCl and NaCl-UCl 3 molten salts. Following established approaches, the AIMD simulations include a model for Van der Waals interactions. The Langreth & Lundqvist (vDW-DF2), DFT-D3, and density-dependent energy correction (DFT-dDsC) dispersion models are first tested for molten NaCl in order to assess their accuracy for density and heat capacity predictions across a range of temperatures. Based on the NaCl results, the vdW-DF2 and DFT-dDsC methods are extended to the UCl 3 system and compared to available experimental data. Next, mixtures of NaCl-UCl 3 are investigated and analyzed with respect to the deviation from ideal solution behavior. For the DFT-dDsC simulations, density deviates by up to 2% from an ideal mixture, with the maximum occurring close to the eutectic composition. The mixing energy also deviates from an ideal solution and exhibits a minimum of about -0.074 to eV per formula unit, again close to the eutectic composition. Finally, the compressibility and species diffusivity of the pure and mixed salt systems are calculated. The diffusivities are slightly reduced in the mixed compared to the pure systems and the compressibilities loosely follow a linear correlation as a function of the UCl 3 composition. The trends observed for mixing properties are rationalized by correlating them to the coordination chemistry, which emphasizes the importance of maintaining the extended network formed by U and Cl ions as the NaCl concentration increases. The concentration at which breakdown of the extended network occurs, roughly coincides with the minimum of both the mixing energy and the deviation from ideal solution behavior for density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗