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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

The benzene⋯naphthalene complex: A more challenging system than the benzene dimer for newly developed computational methods

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy component analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparison of Spatial Discretization Methods for Solving the S N Equations Using a Three-Dimensional Method of Manufactured Solutions Benchmark Suite with Escalating Order of Nonsmoothness

For this study, a comparison of the accuracy and computational efficiency of spatial discretization methods of the three-dimensional S N equations is conducted, including discontinuous Galerkin finite element methods, the arbitrarily high-order transport method of nodal type (AHOTN), the linear-linear method, the linear-nodal (LN) method, and the higher-order diamond difference method. For this purpose, we have developed a suite of method of manufactured solutions benchmarks that provides an exact solution of the S N equations even in the presence of scattering. Most importantly, our benchmark suite permits the user to set an arbitrary level of smoothness of the exact solution across the singular characteristics. Our study focuses on the computational efficiency of the considered spatial discretization methods. Numerical results indicate that the best-performing method depends on the norm used to measure the discretization error. We employ discrete Lp norms and integral error norms in this work. For configurations with continuous exact angular flux, high-order AHOTNs perform best under L p error norms, while the LN method performs best when measured by integral error norms. Lastly, when the angular flux is discontinuous, a new singular-characteristic tracking method for three-dimensional geometries performs best among the considered methods.

97 MATHEMATICS AND COMPUTING↗

Sensing Techniques for Organochlorides through Intermolecular Interaction with Bicyclic Amidines

Toxic organochloride molecules are widely used in industry for various purposes. With their high volatility, the direct detection of organochlorides in environmental samples is challenging. Here, a new organochloride detection mechanism using 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) is introduced to simplify a sensing method with higher detection sensitivity. Three types of organochloride compounds-trichloroethylene (TCE), dichloromethane (DCM), and dichlorodiphenyltrichloroethane (DDT)—were targeted to understand DCM conjugation chemistry by using nuclear magnetic resonance (NMR) and liquid chromatography with a mass spectrometer (LC-MS). 13C-NMR spectra and LC-MS data indicated that DBN can be labeled on these organochloride compounds by chlorine–nitrogen interaction. Furthermore, to demonstrate the organochloride sensing capability, the labeling yield and limit of detection were determined by a colorimetric assay as well as micellar electrokinetic chromatography (MEKC). The interaction with DBN was most appreciable for TCE, among other organochlorides. TCE was detected at picomolar levels, which is two orders of magnitude lower than the maximum contaminant level set by the United States Environmental Protection Agency. MEKC, in conjunction with this DBN-labeling method, enables us to develop a field-deployable sensing platform for detecting toxic organochlorides with high sensitivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast synchronization-free algorithms for parallel sparse triangular solves with multiple right-hand sides

The sparse triangular solve kernels, SpTRSV and SpTRSM, are important building blocks for a number of numerical linear algebra routines. Parallelizing SpTRSV and SpTRSM on today's many-core platforms, such as GPUs, is not an easy task since computing a component of the solution may depend on previously computed components, enforcing a degree of sequential processing. As a consequence, most existing work introduces a preprocessing stage to partition the components into a group of level-sets or colour-sets so that components within a set are independent and can be processed simultaneously during the subsequent solution stage. However, this class of methods requires a long preprocessing time as well as significant runtime synchronization over-heads between the sets. To address this, we

HPC↗

Scalable parallel distance field construction for large-scale applications

Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. Anew distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking overtime, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate its efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. In conclusion, our work greatly extends the usability of distance fields for demanding applications.

97 MATHEMATICS AND COMPUTING↗

A Comparison of Machine Learning Methods for Frequency Nadir Estimation in Power Systems: Preprint

An increasing penetration level of inverter-based renewable energy resources changes the inertia of power systems, posing challenges for maintaining the desired system frequency stability. An accurate frequency nadir estimation is crucial for power system operators to prepare preventive actions against large frequency excursions. In this paper, five machine learning methods - linear regression, gradient boosting, support vector regression, an artificial neural network, and XGBoost - are applied to two different sets of preprocess data for the prediction of the frequency nadir in the Western Electricity Coordinating Council 240-bus system with high renewable penetration levels. The training and testing data sets are collected by extensive generation scheduling simulations on the Multi-timescale Integrated Dynamic and Scheduling (MIDAS) toolbox. Numerical results show that all five machine learning methods can achieve high performance accuracy for power system nadir frequency estimation. Among them, the gradient boosting and the XGBoost are clear winners by providing the best prediction accuracy.

data driven↗

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-phase, three-level inverters and methods for performing soft switching with phase synchronization

A three-phase, N-level inverter and method are disclosed. A circuit topology of the inverter comprises first, second and third sets of switches and first, second and third inductors. Each switch comprises at least first, second and third terminals, the first terminals being control terminals. The first terminals of the first, second and third inductors are electrically coupled to the first, second and third sets of switches, respectively. A current controller performs a control algorithm that causes it to output first, second and third sets of gating signals to the control terminals of the switches of the first, second and third sets of switches, respectively, to cause them to be placed in an on state or an off state in a particular sequence to perform zero voltage switching while maintaining synchronization of the three phases of the three-phase, N-level inverter.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DEEPEN 3D PFA Weights for Exploration Datasets in Magmatic Environments

DEEPEN stands for DE-risking Exploration of geothermal Plays in magmatic ENvironments. As part of the development of the DEEPEN 3D play fairway analysis (PFA) methodology for magmatic plays (conventional hydrothermal, superhot EGS, and supercritical), weights needed to be developed for use in the weighted sum of the different favorability index models produced from geoscientific exploration datasets. This GDR submission includes those weights. The weighting was done using two different approaches: one based on expert opinions, and one based on statistical learning. The weights are intended to describe how useful a particular exploration method is for imaging each component of each play type. They may be adjusted based on the characteristics of the resource under investigation, knowledge of the quality of the dataset, or simply to reduce the impact a single dataset has on the resulting outputs. Within the DEEPEN PFA, separate sets of weights are produced for each component of each play type, since exploration methods hold different levels of importance for detecting each play component, within each play type. The weights for conventional hydrothermal systems were based on the average of the normalized weights used in the DOE-funded PFA projects that were focused on magmatic plays. This decision was made because conventional hydrothermal plays are already well-studied and understood, and therefore it is logical to use existing weights where possible. In contrast, a true PFA has never been applied to superhot EGS or supercritical plays, meaning that exploration methods have never been weighted in terms of their utility in imaging the components of these plays. To produce weights for superhot EGS and supercritical plays, two different approaches were used: one based on expert opinion and the analytical hierarchy process (AHP), and another using a statistical approach based on principal component analysis (PCA). The weights are intended to provide standardized sets of weights for each play type in all magmatic geothermal systems. Two different approaches were used to investigate whether a more data-centric approach might allow new insights into the datasets, and also to analyze how different weighting approaches impact the outcomes. The expert/AHP approach involved using an online tool (https://bpmsg.com/ahp/) with built-in forms to make pairwise comparisons which are used to rank exploration methods against one-another. The inputs are then combined in a quantitative way, ultimately producing a set of consensus-based weights. To minimize the burden on each individual participant, the forms were completed in group discussions. While the group setting means that there is potential for some opinions to outweigh others, it also provides a venue for conversation to take place, in theory leading the group to a more robust consensus then what can be achieved on an individual basis. This exercise was done with two separate groups: one consisting of U.S.-based experts, and one consisting of Iceland-based experts in magmatic geothermal systems. The two sets of weights were then averaged to produce what we will from here on refer to as the "expert opinion-based weights," or "expert weights" for short. While expert opinions allow us to include more nuanced information in the weights, expert opinions are subject to human bias. Data-centric or statistical approaches help to overcome these potential human biases by focusing on and drawing conclusions from the data alone. More information on this approach along with the dataset used to produce the statistical weights may be found in the linked dataset below.

15 GEOTHERMAL ENERGY↗

Electron transport algorithms in the Integrated Tiger Series (ITS) codes - 25576

We describe the three electron-transport algorithms that have been implemented in the ITS Monte Carlo codes. While the underlying cross-section data is similar, each uses a fundamentally unique method, which at a high level are best characterized as condensed history, multigroup, and single scatter. Through a set of comparisons with experimental data and some comparisons of purely numerical results, we discuss various attributes of each of the algorithms and show some of the defects that can affect results. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Parallel projection—An improved return mapping algorithm for finite element modeling of shape memory alloys

Here, we present a novel finite element analysis of inelastic structures containing Shape Memory Alloys (SMAs). Phenomenological constitutive models for SMAs lead to material nonlinearities, that require substantial computational effort to resolve. Finite element analysis methods, which rely on Gauss quadrature integration schemes, must solve two sets of coupled differential equations: one at the global level and the other at the local, i.e. Gauss point level. In contrast to the conventional return mapping algorithm, which solves these two sets of coupled differential equations separately using a nested Newton procedure, we propose a scheme to solve the local and global differential equations simultaneously. In the process we also derive closed-form expressions used to update the internal/constitutive state variables, and unify the popular closest-point and cutting plane methods with our formulas. Numerical testing indicates that our method allows for larger thermomechanical loading steps and provides increased computational efficiency, over the standard return mapping algorithm.

42 ENGINEERING↗

Understanding density functional theory (DFT) and completing it in practice

We review some salient points in the derivation of density functional theory (DFT) and of the local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA that seems to be ignored in the literature. We note the well-established failures of many DFT and LDA calculations to reproduce the measured energy gaps of finite systems and band gaps of semiconductors and insulators. We then illustrate significant differences between the results from self consistent calculations using single trial basis sets and those from computations following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Unlike the former, the latter calculations verifiably attain the absolute minima of the occupied energies, as required by DFT. These minima are one of the reasons for the agreement between their results and corresponding, experimental ones for the band gap and a host of other properties. Further, we note predictions of DFT BZW-EF calculations that have been confirmed by experiment. Our subsequent description of the BZW-EF method ends with the application of the Rayleigh theorem in the selection, among the several calculations the method requires, of the one whose results have a full, physics content ascribed to DFT. This application of the Rayleigh theorem adds to or completes DFT, in practice, to preserve the physical content of unoccupied, low energy levels. Discussions, including implications of the method, and a short conclusion follow the description of the method. The successive augmentation of the basis set in the BZW-EF method, needed for the application of the Rayleigh theorem, is also necessary in the search for the absolute minima of the occupied energies, in practice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Use of 16S rRNA gene for identification of a broad range of clinically relevant bacterial pathogens

According to World Health Organization statistics of 2011, infectious diseases remain in the top five causes of mortality worldwide. However, despite sophisticated research tools for microbial detection, rapid and accurate molecular diagnostics for identification of infection in humans have not been extensively adopted. Time-consuming culture-based methods remain to the forefront of clinical microbial detection. The 16S rRNA gene, a molecular marker for identification of bacterial species, is ubiquitous to members of this domain and, thanks to ever-expanding databases of sequence information, a useful tool for bacterial identification. In this study, we assembled an extensive repository of clinical isolates (n = 617), representing 30 medically important pathogenic species and originally identified using traditional culture-based or non-16S molecular methods. This strain repository was used to systematically evaluate the ability of 16S rRNA for species level identification. To enable the most accurate species level classification based on the paucity of sequence data accumulated in public databases, we built a Naïve Bayes classifier representing a diverse set of high-quality sequences from medically important bacterial organisms. We show that for species identification, a model-based approach is superior to an alignment based method. Overall, between 16S gene based and clinical identities, our study shows a genus-level concordance rate of 96% and a species-level concordance rate of 87.5%. We point to multiple cases of probable clinical misidentification with traditional culture based identification across a wide range of gram-negative rods and gram-positive cocci as well as common gram-negative cocci.

60 APPLIED LIFE SCIENCES↗

Optimal Wind Power Uncertainty Intervals for Electricity Market Operation

It is important to select an appropriate uncertainty level of the wind power forecast for power system scheduling and electricity market operation. Traditional methods hedge against a predefined level of wind power uncertainty, such as a specific confidence interval or uncertainty set, which leaves the questions of how to best select the appropriate uncertainty levels. To bridge this gap, this paper proposes a model to optimize the forecast uncertainty intervals of wind power for power system scheduling problems, with the aim of achieving the best trade-off between economics and reliability. Then we reformulate and linearize the models into a mixed integer linear programming (MILP) without strong assumptions on the shape of the probability distribution. In order to invest the impacts on cost, reliability, and prices in a electricity market, we apply the proposed model on a twosettlement electricity market based on a six-bus test system and on a power system representing the U.S. state of Illinois. The results show that the proposed method can not only help to balance the economics and reliability of the power system scheduling, but also help to stabilize the energy prices in electricity market operation.

electricity market↗

TH-AB-202-08: A Robust Real-Time Surface Reconstruction Method On Point Clouds Captured From a 3D Surface Photogrammetry System

Purpose: Surface photogrammetry (e.g. VisionRT, C-Rad) provides a noninvasive way to obtain high-frequency measurement for patient motion monitoring in radiotherapy. This work aims to develop a real-time surface reconstruction method on the acquired point clouds, whose acquisitions are subject to noise and missing measurements. In contrast to existing surface reconstruction methods that are usually computationally expensive, the proposed method reconstructs continuous surfaces with comparable accuracy in real-time. Methods: The key idea in our method is to solve and propagate a sparse linear relationship from the point cloud (measurement) manifold to the surface (reconstruction) manifold, taking advantage of the similarity in local geometric topology in both manifolds. With consistent point cloud acquisition, we propose a sparse regression (SR) model to directly approximate the target point cloud as a sparse linear combination from the training set, building the point correspondences by the iterative closest point (ICP) method. To accommodate changing noise levels and/or presence of inconsistent occlusions, we further propose a modified sparse regression (MSR) model to account for the large and sparse error built by ICP, with a Laplacian prior. We evaluated our method on both clinical acquired point clouds under consistent conditions and simulated point clouds with inconsistent occlusions. The reconstruction accuracy was evaluated w.r.t. root-mean-squared-error, by comparing the reconstructed surfaces against those from the variational reconstruction method. Results: On clinical point clouds, both the SR and MSR models achieved sub-millimeter accuracy, with mean reconstruction time reduced from 82.23 seconds to 0.52 seconds and 0.94 seconds, respectively. On simulated point cloud with inconsistent occlusions, the MSR model has demonstrated its advantage in achieving consistent performance despite the introduced occlusions. Conclusion: We have developed a real-time and robust surface reconstruction method on point clouds acquired by photogrammetry systems. It serves an important enabling step for real-time motion tracking in radiotherapy. This work is supported in part by NIH grant R01 CA169102-02.

60 APPLIED LIFE SCIENCES↗

Multiscale simulations of hexa-peri-hexabenzocoronene and hexa-n-dodecyl-hexa-peri-hexabenzocoronene

This study concerns atomistic and coarse-grained molecular dynamics simulations of two disk-shaped molecules in the crystalline phase. The coarse-grained models were developed by applying the Iterative Boltzmann Inversion method which is a systematic coarse-graining method. In particular, a set of radial distribution functions and intramolecular distributions are reproduced at the coarse-grained level. Before applying coarse-graining, a reliable atomistic model was developed to reproduce the main experimental properties of these molecules. The crystalline phases are analyzed in terms of the Saupe ordering tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Sensitivity-informed, Process Model Abstraction Implementation in GoldSim - 19276

System-level Performance Assessment (PA) models rely on specific process-level models for some inputs, such as infiltration. For probabilistic PA, the value of the process model output depends on the values of input parameters that also vary in the PA model. The simplest conceptual solution is to draw values of the input parameters from their distributions, run the process level model at these values, and then use the output where it is needed in the PA model. However, this solution is unsatisfactory for multiple reasons: (1) the PA Model should be set up such that new runs can be made and distributions can change without having to go back and run the process-level model; (2) calling the process model from the system model is possible, but technical difficulties remain in coupling the two; and (3) there is no uncertainty in the process-level model results incorporated into the PA model. Therefore, it is desirable to develop a method that maps the values of PA Model inputs to process level model outputs, in real time within the PA Model set up and using as simple of a map as possible without losing key features of the relationship. This has been termed 'model abstraction' because information about process model runs is 'abstracted' to be used with the PA model. A simple 'nearest neighbor' abstraction approach is presented to overcome these problems, in which a sensitivity-informed distance metric is used to map a system-level model realization to the most appropriate process-level model realization. (authors)

97 MATHEMATICS AND COMPUTING↗

A new ab initio potential energy surface and infrared spectra for the Ar–CS{sub 2} complex

We report a new three-dimensional potential energy surface for Ar–CS{sub 2} involving the Q{sub 3} normal mode for the υ{sub 3} antisymmetric stretching vibration of the CS{sub 2} molecule. The potential energies were calculated using the supermolecular method at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples, using augmented correlation-consistent quadruple-zeta basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS{sub 2} at both the ground (υ = 0) and the first excited (υ = 1)υ{sub 3} vibrational states were generated from the integration of the three-dimensional potential over the Q{sub 3} coordinate. Each potential was found to have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation /angular finite basis representation method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The calculated band origin shift of the complex (0.0622 cm{sup −1}) is very close to the observed one (0.0671 cm{sup −1}). The predicted infrared spectra and spectroscopic parameters based on the two averaged potentials are in excellent agreement with the available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗