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Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials
With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.
A time-implicit numerical method and benchmarks for the relativistic Vlasov–Ampere equations
We present a time-implicit numerical method to solve the relativistic Vlasov–Ampere system of equations on a two dimensional phase space grid. The time-splitting algorithm we use allows the generalization of the work presented here to higher dimensions keeping the linear aspect of the resulting discrete set of equations. The implicit method is benchmarked against linear theory results for the relativistic Landau damping for which analytical expressions using the Maxwell-Jüttner distribution function are derived. We note that, independently from the shape of the distribution function, the relativistic treatment features collective behaviours that do not exist in the nonrelativistic case. The numerical study of the relativistic two-stream instability completes the set of benchmarking tests.
Generalized spectral method for near-field optical microscopy
Electromagnetic interaction between a sub-wavelength particle (the “probe”) and a material surface (the “sample”) is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton modes localized near the probe. The resonance parameters depend on the dielectric function and geometry of the probe as well as on the surface reflectivity of the material. Calculation of such resonances is carried out for several types of axisymmetric probes: spherical, spheroidal, and pear-shaped. For spheroids, an efficient numerical method is developed, capable of handling cases of large or strongly momentum-dependent surface reflectivity. Application of the method to highly resonant materials, such as aluminum oxide (by itself or covered with graphene), reveals a rich structure of multi-peak spectra and nonmonotonic approach curves, i.e., the probe-sample distance dependence. These features also strongly depend on the probe shape and optical constants of the model. For less resonant materials such as silicon oxide, the dependence is weak, so that the spheroidal model is reliable. The calculations are done within the quasistatic approximation with radiative damping included perturbatively.
A Solar-assisted Voltage Optimization Method for Transmission Solar Network Power System
This paper proposes a new formulation and solution algorithm that uses transmission level solar inverters to address the security-constrained optimal power flow (SCOPF) problem. The goal is to stabilize voltage fluctuations in transmission networks in base case and contingency scenarios, by using bulk solar power plant with a minimal number of post-contingency corrections. To achieve this goal, a two-stage volt/var optimization method is proposed to first correct all voltage violations with the volt-var alternating current optimal power flow (ACOPF) algorithm for a base case. Then a linearized SCOPF volt-var control algorithm is proposed to identify the corrective actions for all potential voltage violations in all contingency scenarios. The proposed method was tested and validated on a modified IEEE 118-bus system with solar photovoltaic (PV) data.
Determination of Series Resistance in CdSeTe/CdTe Solar Cells by the Jsc–Voc Method
While commonly used in Si solar cell characterization, the Suns–Voc method of determining series resistance (Rs) is rarely used for CdTe and its alloys. However, it is advantageous relative to the slope method—commonly used in the CdTe community—because it measures series resistance at the maximum power point, at which a solar cell operates. Using the self-consistent predecessor to Suns–Voc, Jsc –Voc, , we determine Rs of two different CdSeTe/CdTe solar cell structures to be 0.96 and 2.72 Ωcm2, with repeated measurements showing little deviation
A Method to Estimate the Atomic Number and Mass Thickness of Intervening Materials in Uranium and Plutonium Gamma-Ray Spectroscopy Measurements
To accurately characterize shielded special nuclear materials (SNM) using passive gamma-ray spectroscopy measurement techniques, the effective atomic number and the thickness of shielding materials must be measured. Intervening materials between the source and detector may affect the estimated source isotopics (uranium enrichment and plutonium grade) for techniques which rely on raw count rates or photopeak ratios of gamma-ray lines separated in energy. Furthermore, knowledge of the surrounding materials can provide insight regarding the configuration of a device containing SNM. The described method was developed using spectra recorded using high energy resolution CdZnTe detectors, but can be expanded to any gamma-ray spectrometers with energy resolution of better than 1% FWHM at 662 keV. The effective atomic number, Z, and mass thickness of the intervening shielding material are identified by comparing the relative attenuation of different gamma-ray lines and estimating the proportion of Compton scattering interactions to photoelectric absorptions within the shield. While characteristic Kα x-rays can be used to identify shielding materials made of high Z elements, this method can be applied to all shielding materials. This algorithm has adequately estimated the effective atomic number for shields made of iron, aluminum, and polyethylene surrounding uranium samples using experimental data. The mass thicknesses of shielding materials have been estimated with a standard error of less than 1.3 g/cm2 for iron shields up to 2.5 cm thick. The effective atomic number was accurately estimated to 26 ± 5 for all iron thicknesses.
Parameter Reduction of Composite Load Model Using Active Subspace Method
Over the past decades, the increasing penetration of distributed energy resources (DERs) has dramatically changed the power load composition in the distribution networks. The traditional static and dynamic load models can hardly capture the dynamic behavior of modern loads especially for fault-induced delayed voltage recovery (FIDVR) events. Thus, a more comprehensive composite load model with combination of static load, different types of induction motors, single-phase A/C motor, electronic load and DERs has been proposed by Western Electricity Coordinating Council (WECC). However, due to the large number of parameters and model complexity, the WECC composite load model (WECC CMLD) raises new challenges to power system studies. To overcome these challenges, in this paper, a cutting-edge parameter reduction (PR) approach for WECC CMLD based on active subspace method (ASM) is proposed. Firstly, the WECC CMLD is parameterized in a discrete-time manner for the application of the proposed method. Then, parameter sensitivities are calculated by discovering the active subspace, which is a lower-dimensional linear subspace of the parameter space of WECC CMLD in which the dynamic response is most sensitive. The interdependency among parameters can be taken into consideration by our approach. Finally, the numerical experiments validate the effectiveness and advantages of the proposed approach for WECC CMLD model.
Zeolitic Imidazolate Framework Membranes: Novel Synthesis Methods and Progress Toward Industrial Use
In the last decade, zeolitic imidazolate frameworks (ZIFs) have been studied extensively for their potential as selective separation membranes. In this review, we highlight unique structural properties of ZIFs that allow them to achieve certain important separations, like that of propylene from propane, and summarize the state of the art in ZIF thin-film deposition on porous substrates and their modification by postsynthesis treatments. We also review the reported membrane performance for representative membrane synthesis approaches and attempt to rank the synthesis methods with respect to potential for scalability. To compare the dependence of membrane performance on membrane synthesis methods and operating conditions, we map out fluxes and separation factors of selected ZIF-8 membranes for propylene/propane separation. Finally, we provide future directions considering the importance of further improvements in scalability, cost effectiveness, and stable performance under industrially relevant conditions.
Development of a generalized perturbation theory method for sensitivity analysis using continuous-energy Monte Carlo methods
The sensitivity and uncertainty analysis tools of the ORNL SCALE nuclear modeling and simulation code system that have been developed over the last decade have proven indispensable for numerous application and design studies for nuclear criticality safety and reactor physics. SCALE contains tools for analyzing the uncertainty in the eigenvalue of critical systems, but cannot quantify uncertainty in important neutronic parameters such as multigroup cross sections, fuel fission rates, activation rates, and neutron fluence rates with realistic three-dimensional Monte Carlo simulations. A more complete understanding of the sources of uncertainty in these design-limiting parameters could lead to improvements in process optimization, reactor safety, and help inform regulators when setting operational safety margins. A novel approach for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was recently explored as academic research and has been found to accurately and rapidly calculate sensitivity coefficients in criticality safety applications. The work presented here describes a new method, known as the GEAR-MC method, which extends the CLUTCH theory for calculating eigenvalue sensitivity coefficients to enable sensitivity coefficient calculations and uncertainty analysis for a generalized set of neutronic responses using high-fidelity continuous-energy Monte Carlo calculations. Here, several criticality safety systems were examined to demonstrate proof of principle for the GEAR-MC method, and GEAR-MC was seen to produce response sensitivity coefficients that agreed well with reference direct perturbation sensitivity coefficients.
Adaptive methods of generating complex light arrays
Structured light arrays of various shapes have been a cornerstone in optical science, driven by the complexities of precise and adaptable generation. This study introduces an approach using a spatial light modulator (SLM) as a generator for these arrays. By projecting a holographic mask onto the SLM, it functions simultaneously as an optical convolution device, focusing mechanism, and structured light beam mask. Our approach offers unmatched versatility, allowing for the experimental fabrication of traditional beam arrays like azimuthal Laguerre–Gaussian (LG), Bessel–Gaussian (BG), and Hermite–Gauss (HG) in the far-field. Notably, it has enabled a method of generating Ince–Gauss (IG) and LG radial mode beam arrays using a convolution solution. Our system provides exceptional control over array periodicity and intensity distribution, bypassing the Talbot self-imaging phenomenon seen in traditional setups. We provide an in-depth theoretical discussion, supported by empirical evidence, of our far-field results. This method has vast potential for applications in optical communication, data processing, and multi-particle manipulation. It paves the way for rapid generation of structured light with high spatial frequencies and complex shapes, promising transformative advances in these domains.
The Variable Saturation Hydraulic Conductivity Method for Improving Soil Water Content Simulation in EPIC and APEX Models
Core Ideas We propose VSHC for calculating soil water percolation in continuous models. VSHC relates permeability to daily hydraulic properties to estimate hydraulic conductivity. VSHC performed well at field scale and improved estimates of peak streamflows. Soil water percolation is a key process in the life cycle of water in fields, watersheds, and river basins. The Environmental Policy Integrated Climate (EPIC) and the Agricultural Policy/Environmental eXtender (APEX) are continuous models developed for evaluating the environmental effects of agricultural management. Traditionally, these models have simulated soil water percolation processes using a tipping‐bucket approach, with the rate of flow limited by the saturated hydraulic conductivity. This simple approach often leads to inaccuracy in simulating elevated soil water conditions where soil water content (SWC) levels may remain above field capacity under prolonged wet weather periods or limited drainage. To overcome this deficiency, a new submodel, the variable saturation hydraulic conductivity (VSHC) method, was developed for simulating soil water percolation processes using a nonlinear equation to estimate the effective hydraulic conductivity as a function of the SWC and soil properties. The VSHC method was evaluated at three sites in the United States and two sites in Europe. In addition, a numerical solution of the Richards equation was used as a benchmark for SWC comparison. Results show that the VSHC method substantially improves the accuracy of the SWC simulation in long‐term simulations, particularly during wet periods. At the watershed scale, results on the Riesel Y2 watershed indicate that the VSHC method enhances model performance in the high‐flow regime of channel peak flows because of the improved estimation of SWC, which implies that the improved SWC simulation at the field scale is beneficial to hydrologic modeling at the watershed scale.
A Vortex Step Method for Nonlinear Airfoil Polar Data as Implemented in KiteAeroDyn: Preprint
This paper summarizes the underlying theory in the recently developed KiteAeroDyn (KiteAD) module, which is part of KiteFAST (KiteFAST), a numerical simulation tool that is currently being developed at the NREL. KiteFAST is intended for the simulation of airborne wind energy systems (e.g., energy kites). KiteAD implements an innovative vortex step method for the calculation of aerodynamic loads on all of the lifting surfaces of the kite, which is capable of accounting for two-dimensional viscous effects through the use of nonlinear airfoil polars. Considering nonlinear airfoil polar data allows for the modeling of flap or other moving-surface deflections, as well as for the modelling of inflow conditions with larger angles angles of attack. From preliminary verification against other existing codes that can solve for lift distribution on lifting surfaces, the results of the newly implemented method proved to be numerically robust and computationally inexpensive, thus ideal for aeroelastic design and analysis applications.
A Method for Projecting Cloud Shadows Onto a Central Receiver Field to Predict Receiver Damage
This work demonstrates methods of mapping high-spatial-resolution direct normal irradiance (DNI) data from satellites, Total Sky Imagers (TSIs), and analogous data sources onto a heliostat field for characterizing the spatial and temporal variation of the incident flux on a central receiver tower during cloud transient events. The mapping methods are incorporated into an optical software module that interfaces with CoPylot–SolarPILOT’s python API– to provide computationally efficient optical simulation of the heliostat field and the solar power tower. Eventually, this optical model will be incorporated into optimization models whereby a plant operator can understand the effects of cloud transient events on overall power production and receiver lifetime due to creep-fatigue damage and therefore make better informed decisions about receiver shutdown events. By more accurately modelling the effects of cloud events on receiver flux maps, this work may determine the magnitude and frequency of thermal cycling on receiver tubes and panels using actual or realistic cloud shapes instead of averaged DNI values–which may undercount the total cycle number. This work may also prevent unnecessary plant shutdowns due to overly precautionary control strategies and characterize the relative impact of various cloud types on receiver life. We plan to eventually integrate this methodology into the System Advisor Model (SAM) to improve performance model accuracy during periods of cloudiness. In this paper, we demonstrate generating DNI maps and mapping them to a solar field in CoPylot using 10 m resolution data from publicly available Sentinel-2 satellite data over the Crescent Dunes plant.
Nanotube structures, methods of making nanotube structures, and methods of accessing intracellular space
In accordance with the purpose(s) of the present disclosure, as embodied and broadly described herein, embodiments of the present disclosure, in one aspect, relate to methods of making a structure including nanotubes, a structure including nanotubes, methods of delivering a fluid to a cell, methods of removing a fluid to a cell, methods of accessing intracellular space, and the like.
Methods for associating or dissociating guest materials with a metal organic framework, systems for associating or dissociating guest materials within a series of metal organic frameworks, thermal energy transfer assemblies, and methods for transferring thermal energy
Methods for releasing associated guest materials from a metal organic framework are provided. Methods for associating guest materials with a metal organic framework are also provided. Methods are provided for selectively associating or dissociating guest materials with a metal organic framework. Systems for associating or dissociating guest materials within a series of metal organic frameworks are provided. Thermal energy transfer assemblies are provided. Methods for transferring thermal energy are also provided.
Nanotube structures, methods of making nanotube structures, and methods of accessing intracellular space
In accordance with the purpose(s) of the present disclosure, as embodied and broadly described herein, embodiments of the present disclosure, in one aspect, relate to methods of making a structure including nanotubes, a structure including nanotubes, methods of delivering a fluid to a cell, methods of removing a fluid to a cell, methods of accessing intracellular space, and the like.