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DOE OSTI2021

Dynamics of a single polyampholyte chain

Polymers that feature both positive and negative charges along chains, known as polyampholytes, represent a class of materials that hold promise for a new generation of energy storage devices, the design of which will require knowledge of the underlying structure and dynamics. Here, we develop a theory based on the Rouse model for the dynamic structure factor of a single polyampholyte chain in the weak coupling regime (negligible intramolecular electrostatics) or subjected to weak external electric fields (governed by linear response). Neglecting effects of small ions, we find deviations in scaling from the classic Rouse theory and make predictions for scattering experiments performed on polyampholytes. We find that, under weak coupling with arbitrarily strong fields, the dynamics are highly dependent on the charge distribution and consequently look at two representative examples—random charge densities and periodic charge densities—with different scaling properties. Additionally, under weak fields, the dynamics are largely independent of charge distribution. Finally, we investigate the influence of hydrodynamic effects and the implications of including inertial effects in the model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

NuDustC++

NuDustc++ is a nucleating and sputtering dust code. It takes in the temperature-density profiles, abundance data, and chemistry network. It creates a binned size distribution from user input data to track certain grain sizes. NuDustc++ loads the data and calculates where and when a shock is detected in the input data. Using a runge-Kutta DoPri 5 integrator, it calculates nucleation and growth of grains by solving a system of coupled non-linear ODEs. It calculates sputtering based on the presence or lack of a shock by either integrating over energy or summing up the sputtering yield contributions per gas species. It is used to determine and track dust grain nucleation, growth, and erosion (sputtering) in gaseous systems to determine characteristics of the produced grain distribution.

Stangl, Sarah↗

NASA NTRS1987

On high-continuity transfinite element formulations for linear-nonlinear transient thermal problems

This paper describes recent developments in the applicability of a hybrid transfinite element methodology with emphasis on high-continuity formulations for linear/nonlinear transient thermal problems. The proposed concepts furnish accurate temperature distributions and temperature gradients making use of a relatively smaller number of degrees of freedom; and the methodology is applicable to linear/nonlinear thermal problems. Characteristic features of the formulations are described in technical detail as the proposed hybrid approach combines the major advantages and modeling features of high-continuity thermal finite elements in conjunction with transform methods and classical Galerkin schemes. Several numerical test problems are evaluated and the results obtained validate the proposed concepts for linear/nonlinear thermal problems.

Tamma, Kumar K.↗

NASA NTRS1993

Mechanically fastened composite laminates subjected to combined bearing-bypass and shear loading

Bolts and rivets provide a means of load transfer in the construction of aircraft. However, they give rise to stress concentrations and are often the source and location of static and fatigue failures. Furthermore, fastener holes are prone to cracks during take-off and landing. These cracks present the most common origin of structural failures in aircraft. Therefore, accurate determination of the contact stresses associated with such loaded holes in mechanically fastened joints is essential to reliable strength evaluation and failure prediction. As the laminate is subjected to loading, the contact region, whose extent is not known, develops between the fastener and the hole boundary through this contact region, which consists of slip and no-slip zones due to friction. The presence of the unknown contact stress distribution over the contact region between the pin and the composite laminate, material anisotropy, friction between the pin and the laminate, pin-hole clearance, combined bearing-bypass and shear loading, and finite geometry of the laminate result in a complex non-linear problem. In the case of bearing-bypass loading in compression, this non-linear problem is further complicated by the presence of dual contact regions. Previous research concerning the analysis of mechanical joints subjected to combined bearing-bypass and shear loading is non-existent. In the case of bearing-bypass loading only, except for the study conducted by Naik and Crews (1991), others employed the concept of superposition which is not valid for this non-linear problem. Naik and Crews applied a linear finite element analysis with conditions along the pin-hole contact region specified as displacement constraint equations. The major shortcoming of this method is that the variation of the contract region as a function of the applied load should be known a priori. Also, their analysis is limited to symmetric geometry and material systems, and frictionless boundary conditions. Since the contact stress distribution and the contact region are not known a priori, they did not directly impose the boundary conditions appropriate for modelling the contact and on-contact regions between the fastener and the hole. Furthermore, finite element analysis is not suitable for iterative design calculations for optimizing laminate construction in the presence of fasteners under complex loading conditions. In this study, the solution method developed by Madenci and Ileri (1992a,b) has been extended to determine the contact stresses in mechanical joints under combined bearing-bypass and shear loading, and bearing-bypass loading in compression resulting in dual contact regions.

Madenci, Erdogan↗

DOE OSTI2021

Resilient Operation of Power Distribution Systems Using MPC-Based Critical Service Restoration: Preprint

Power distribution systems are more prone to disruptions and cause most power system outages. We propose a service restoration technique to recover the system service (electricity delivery) following an extreme event-triggered substation outage. The proposed technique considers the problem of controlling distributed energy resources (DERs) of a distribution system with the objective of achieving maximum load pick up while satisfying network flow and voltage constraints. The problem is formulated as a model predictive control (MPC), where a linearized optimal power flow (OPF) model is employed to describe the network. The formulation is augmented with a ramping (up) reserve product for the DERs to ensure an upward monotonic load restoration as time evolves. We perform simulations considering the IEEE 13-bus test feeder integrated with wind, solar, microturbine, and energy storage devices. We demonstrate the efficacy of the devised technique in restoring the system loads monotonically, without shedding previously restored loads. We also show the benefit of co-optimization of power and reserve products for DERs on service restoration. In addition, the capability of the technique in regulating nodal voltages and reducing renewable power curtailment is demonstrated.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2021

Resilient Operation of Power Distribution Systems Using MPC-Based Critical Service Restoration

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2026

Systematic analysis of melt pool dynamics in laser processing of mixed powder feedstocks

Functionally graded materials (FGMs) fabricated via additive manufacturing of blended powders offer the potential to spatially tailor properties for new technologies, such as fusion first-wall systems, turbine blades, and spacecraft. However, processing these materials is difficult due to the multiplicity of processing parameters to optimize, all of which must be changed as substrate material, powder feedstock compositions, and melt pool dynamics evolve. Here, this work systematically evaluates the qualitative and quantitative effects of these variables on the melt pool size, shape, composition, and particle distribution in an exemplar Ti-Ta system, and connects the experimental results to Marangoni flow behavior and phenomena observed in other systems. Increasing laser power linearly increases melt pool size and layer thickness, driving engineering considerations such as part/geometrical tolerances. Decreasing laser velocity changes the melt pool shape from lenticular to convex and reduces chemical homogeneity due to extreme thermal and compositional gradients between the melt pool center and boundaries. Thermophysical property differences between the powder feedstock and substrate material, as well as the directionality of the gradient, affect dilution and melt pool dynamics, which in turn affect the melt pool boundary characteristics, shape, and uniformity. Mixed powder feedstocks of intermediate compositions do not behave according to linear interpolations between single-material endpoints, instead building taller and wider melt pools. As such, it is recommended to quantify process maps for at least one intermediate composition in the FGM or multi-material system of interest to ensure optimized processing parameters, predictable melt pool sizes and shapes, and compositional and spatial precision.

Dissimilar↗

DOE OSTI2020

Spatiotemporally dynamic implicit large eddy simulation using machine learning classifiers

In this article, we utilize machine learning to dynamically determine if a point on the computational grid requires implicit numerical dissipation for large eddy simulation (LES). The decision making process is learnt through a priori training on quantities derived from direct numerical simulation (DNS) data. In particular, we compute eddy-viscosities obtained through the coarse-graining of DNS quantities and utilize their projection onto a Gaussian distribution to categorize areas that may require dissipation. If our learning determines that closure is necessary, an upwinded scheme is utilized for computing the non-linear Jacobian. In contrast, if it is determined that closure is unnecessary, a symmetric and second-order accurate energy and enstrophy preserving Arakawa scheme is utilized instead. This results in a closure framework that precludes the specification of any model-form for the small scale contributions of turbulence but deploys an appropriate numerical dissipation from explicit closure driven hypotheses. Here, this methodology is deployed for the Kraichnan turbulence test-case and assessed through various statistical quantities such as angle-averaged kinetic energy spectra and vorticity structure functions. Our framework thus establishes a link between the use of explicit LES ideologies for closure and numerical dissipation-based modeling of turbulence leading to improved statistical fidelity of a posteriori simulations.

42 ENGINEERING↗

DOE OSTI2020

Bayesian Poroelastic Aquifer Characterization From InSAR Surface Deformation Data. Part I: Maximum A Posteriori Estimate

Characterizing the properties of groundwater aquifers is essential for predicting aquifer response and managing groundwater resources. In this work, we develop a high-dimensional scalable Bayesian inversion framework governed by a three-dimensional quasi-static linear poroelastic model to characterize lateral permeability variations in groundwater aquifers. In this work, we determine the maximum a posteriori (MAP) point of the posterior permeability distribution from centimeter-level surface deformation measurements obtained from Interferometric Synthetic Aperture Radar (InSAR). The scalability of our method to high parameter dimension is achieved through the use of adjoint-based derivatives, inexact Newton methods to determine the MAP point, and a Mat´ern class sparse prior precision operator. Together, these guarantee that the MAP point is found at a cost, measured in number of forward/adjoint poroelasticity solves, that is independent of the parameter dimension. We apply our methodology to a test case for a municipal well in Mesquite, Nevada, in which InSAR and GPS surface deformation data are available. We solve problems with up to 320,824 state variable degrees of freedom (DOFs) and 16,896 parameter DOFs. A consistent treatment of noise level is employed so that the aquifer characterization result does not depend on the pixel spacing of surface deformation data. Our results show that the use of InSAR data significantly improves characterization of lateral aquifer heterogeneity, and the InSAR-based aquifer characterization recovers complex lateral displacement trends observed by independent daily GPS measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO +

Astatine-211 has been produced at Texas A&M University on the K150 cyclotron, with a yield of 890 ± 80 MBq through the 209 Bi(α,2n) 211 At reaction via an 8 h bombardment with a beam current of 4–8 μA and an α-particle beam energy of 28.8 MeV. The target was then dissolved in HNO 3 and the extraction of 211 At was investigated into a variety of organic solvents in 1–3 M HNO 3 . Extraction of 211 At with distribution ratios as high as 11.3 ± 0.6, 12.3 ± 0.8, 42.2 ± 2.2, 69 ± 4, and 95 ± 6 were observed for diisopropyl ether, 1-decanol, 1-octanol, 3-octanone, and methyl isobutyl ketone, respectively, while the distribution ratios for 207 Bi were ≤0.05 in all cases. The extraction of 211 At into both methyl isobutyl ketone and 3-octanone showed a strong, linear dependence on the HNO 3 initial aqueous concentration and better extraction than other solvents. DFT calculations show stronger binding between the carbonyl oxygen of the ketone and the At metal center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Effect of metallosupramolecular polymer concentration on the synthesis of poly[n]catenanes

Poly[n]catenanes are a class of polymers that are composed entirely of interlocked rings. One synthetic route to these polymers involves the formation of a metallosupramolecular polymer (MSP) that consists of alternating units of macrocyclic and linear thread components. Ring closure of the thread components has been shown to yield a mixture of cyclic, linear, and branched poly[n]catenanes. Reported herein are investigations into this synthetic methodology, with a focus on a more detailed understanding of the crude product distribution and investigations into how the concentration of the MSP during the ring closing reaction impacts the resulting poly[n]catenanes. In addition to a better understanding of the molecular products obtained in these reactions, the results show that the concentration of the reaction can be used to tune the size and type of poly[n]catenanes accessed. At low concentrations the interlocked product distribution is limited to primarily oligomeric and small cyclic catenanes (number average molar mass $\overline{Mn}$ = 6.2 kg mol -1 , number of rings = 4). However, the same reaction at increased concentration can yield branched poly[n]catenanes with an $\overline{Mn}$ ca. 21 kg mol -1 and evidence of structures with as many as 640 interlocked rings (1000 kg mol -1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Barkas effect in strongly magnetized plasmas

Strongly magnetized plasmas, which are characterized by the particle gyrofrequency exceeding the plasma frequency, exhibit novel transport properties. For example, recent work showed that the friction force on a test charge moving through a strongly magnetized plasma not only consists of the typical stopping power component but also includes components perpendicular to the test charge's velocity. However, these studies only considered test charges that have the same sign as the charge of the plasma particles. Here, we extend these calculations to the case of charges with opposite signs (such as an ion interacting with strongly magnetized electrons). This is done with both a novel generalized Boltzmann kinetic theory and molecular dynamics simulations. It is found that the friction force changes dramatically depending on the sign of the interacting charges. Likewise, the stopping power component for oppositely charged particles decreases in magnitude compared with like-charged particles, and the perpendicular components increase in magnitude. Moreover, the difference between the two cases increases as the gyrofrequency becomes larger compared with the plasma frequency. Finally, the electrical resistivity is calculated from the friction force, where it is found that strong magnetization in conjunction with oppositely charged interactions significantly decreases the parallel resistivity and increases the perpendicular resistivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Inverse rendering of fusion plasmas: Inferring plasma composition from imaging systems

In this work, we develop a differentiable rendering pipeline for visualising plasma emission within tokamaks, and estimating the gradients of the emission and estimating other physical quantities. Unlike prior work, we are able to leverage arbitrary representations of plasma quantities and easily incorporate them into a non-linear optimisation framework. The efficiency of our method enables not only estimation of a physically plausible image of plasma, but also recovery of the neutral Deuterium distribution from imaging and midplane measurements alone. We demonstrate our method with three different levels of complexity showing first that a poloidal neutrals density distribution can be recovered from imaging alone, second that the distributions of neutral Deuterium, electron density and electron temperature can be recovered jointly, and finally, that this can be done in the presence of realistic imaging systems that incorporate sensor cropping and quantisation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Empirical radius formulas for canonical neutron stars from bidirectionally selecting features of equations of state in extended Bayesian analyses of observational data

Significant advancement in Bayesian inference of nuclear equation of state (EOS) from gravitational wave and x-ray observations of neutron stars (NSs) has been made by the nuclear astrophysics community especially since GW170817. By extending the traditional Bayesian analysis which normally ends at presenting the marginalized posterior probability distribution functions (PDFs) of individual EOS parameters and their correlations (or sometimes only the Pearson correlation coefficients which are only reliably useful when the variables are linearly correlated while they are actually often not), we search for a data-driven and robust empirical formula for the radius 𝑅 1.4 of canonical NSs in terms of the characteristic EOS parameters (features). We also identify the single most important but currently poorly known EOS parameter for determining the 𝑅 1.4 . Using three regression-model-building methodologies: bidirectional stepwise feature selection, least absolute shrinkage selection operator (LASSO) regression, and neural network regression on a large set of posterior EOSs and the corresponding 𝑅 1.4 values inferred from earlier comprehensive Bayesian analyses of NS observational data, we systematically and rigorously develop the most probable 𝑅 1.4 formulas with varying statistical accuracy and technical complexity. Here, the most important EOS parameters for determining 𝑅 1.4 are found consistently in each of the feature selection processes to be (in order of decreasing importance): curvature 𝐾 sym , slope 𝐿, skewness 𝐽 sym of nuclear symmetry energy, skewness 𝐽 0 , incompressibility 𝐾 0 of symmetric nuclear matter, and the magnitude 𝐸 sym ⁡(𝜌 0 ) of symmetry energy at the saturation density 𝜌 0 of nuclear matter.

Bayesian methods↗

DOE OSTI2023

Cauchy-type integral method for solving the linearized one-dimensional Vlasov-Poisson equation

Here, we present a method for solving the linearized Vlasov-Poisson equation, based on analyticity properties of the equilibrium and initial condition through Cauchy-type integrals, that produces algebraic expressions for the distribution and field, i.e., the solution is expressed without integrals. Standard extant approaches involve deformations of the Bromwich contour that give erroneous results for certain physically reasonable configurations or eigenfunction expansions that are misleading as to the temporal structure of the solution. Our method is more transparent, lacks these defects, and predicts previously unrecognized behavior.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Resilient Operation of Power Distribution Systems Using MPC-Based Critical Service Restoration

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1977

A user's guide for V174, a program using a finite difference method to analyze transonic flow over oscillating wings

The design and usage of a pilot program using a finite difference method for calculating the pressure distributions over harmonically oscillating wings in transonic flow are discussed. The procedure used is based on separating the velocity potential into steady and unsteady parts and linearizing the resulting unsteady differential equation for small disturbances. The steady velocity potential which must be obtained from some other program, is required for input. The unsteady differential equation is linear, complex in form with spatially varying coefficients. Because sinusoidal motion is assumed, time is not a variable. The numerical solution is obtained through a finite difference formulation and a line relaxation solution method.

Butler, T. D.↗