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DOE OSTI2021

Slow manifolds of classical Pauli particle enable structure-preserving geometric algorithms for guiding center dynamics

Since variational symplectic integrators for the guiding center was proposed, structure-preserving geometric algorithms have become an active research field in plasma physics. We found that the slow manifolds of the classical Pauli particle enable a family of structure-preserving geometric algorithms for guiding center dynamics with long-term stability and accuracy. This discovery overcomes the difficulty associated with the unstable parasitic modes for variational symplectic integrators when applied to the degenerate guiding center Lagrangian. It is a pleasant surprise that Pauli's Hamiltonian for electrons, which predated the Dirac equation and marks the beginning of particle physics, reappears in classical physics as an effective algorithm for solving an important plasma physics problem. This technique is applicable to other degenerate Lagrangians reduced from regular Lagrangians.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Local rewiring algorithms to increase clustering and grow a small world

Abstract Many real-world networks have high clustering among vertices: vertices that share neighbours are often also directly connected to each other. A network’s clustering can be a useful indicator of its connectedness and community structure. Algorithms for generating networks with high clustering have been developed, but typically rely on adding or removing edges and nodes, sometimes from a completely empty network. Here, we introduce algorithms that create a highly clustered network by starting with an existing network and rearranging edges, without adding or removing them; these algorithms can preserve other network properties even as the clustering increases. They rely on local rewiring rules, in which a single edge changes one of its vertices in a way that is guaranteed to increase clustering. This greedy step can be applied iteratively to transform a random network into a form with much higher clustering. Additionally, the algorithms presented grow a network’s clustering faster than they increase its path length, meaning that network enters a regime of comparatively high clustering and low path length: a small world. These algorithms may be a basis for how real-world networks rearrange themselves organically to achieve or maintain high clustering and small-world structure.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

An unsymmetric Lanczos algorithm for damped structural dynamics systems

A one-sided, unsymmetric block Lanczos algorithm is proposed for the model reduction of structural dynamics systems with unsymmetric damping and/or stiffness matrices. The algorithm is a three-term iteration scheme, which transforms the system matrix into an almost skew-symmetric, block-tridiagonal form. The Lanczos reduced-order model is guaranteed to be stable if the full-order system is stable. For unstable systems, a shifting method is available. Also, the algorithm offers flexibility in the choice of starting vectors and thus can yield more accurate reduced-order models. A linear system example and a plane truss structure example are used to show the efficacy of the proposed method.

Su, Tzu-Jeng↗

DOE OSTI2023

Structure-guided design of a broadly cross-reactive multivalent group a streptococcal vaccine

The M protein of group A streptococci (Strep A) is a major virulence determinant and protective antigen. The N-terminal region of the M protein is variable in sequence, defines the M/emm type, and contains epitopes that elicit opsonic antibodies that protect animals from challenge infections. Although there are >200 M types of Strep A, there is now evidence that structurally related M proteins can be grouped into clusters and that immunity may be cluster-specific in addition to M type-specific. This observation has led to recent studies of structure-based design of multivalent M peptide vaccines to select peptides predicted to cross-react with heterologous M types to improve vaccine coverage. In the current study, we have applied a refined series of peptide structural algorithms to predict immunological cross-reactivity among 117N-terminal M peptides representing the most prevalent M types of Strep A. Based on the results of the structural analyses, in combination with global M type prevalence data, we constructed a 32-valent vaccine containing 19 cross-reactive vaccine candidates predicted to cross-react with 37 heterologous M peptides to which were added 13 type-specific M peptides. Further, the 4-protein recombinant vaccine was immunogenic in rabbits and elicited significant levels of antibodies against 31/32 (97%) vaccine peptides and 28/37 (76%) peptides predicted to cross-react. The vaccine antisera also promoted opsonophagocytic killing of vaccine and cross-reactive M types of Strep A. Based on a recent analysis of M type prevalence of Strep A, the potential global coverage of the 32-valent vaccine is ~90%, ranging from 68% in Africa to 95% in North America. Our results indicate the utility of structure-based design that may be applied to future studies of broadly protective M peptide vaccines.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Validity of Five Satellite-Based Latent Heat Flux Algorithms for Semi-arid Ecosystems

Accurate estimation of latent heat flux (LE) is critical in characterizing semiarid ecosystems. Many LE algorithms have been developed during the past few decades. However, the algorithms have not been directly compared, particularly over global semiarid ecosystems. In this paper, we evaluated the performance of five LE models over semiarid ecosystems such as grassland, shrub, and savanna using the Fluxnet dataset of 68 eddy covariance (EC) sites during the period 2000–2009. We also used a modern-era retrospective analysis for research and applications (MERRA) dataset, the Normalized Difference Vegetation Index (NDVI) and Fractional Photosynthetically Active Radiation (FPAR) from the moderate resolution imaging spectroradiometer (MODIS) products; the leaf area index (LAI) from the global land surface satellite (GLASS) products; and the digital elevation model (DEM) from shuttle radar topography mission (SRTM30) dataset to generate LE at region scale during the period 2003–2006. The models were the moderate resolution imaging spectroradiometer LE (MOD16) algorithm, revised remote sensing based Penman–Monteith LE algorithm (RRS), the Priestley–Taylor LE algorithm of the Jet Propulsion Laboratory (PT-JPL), the modified satellite-based Priestley–Taylor LE algorithm (MS-PT), and the semi-empirical Penman LE algorithm (UMD). Direct comparison with ground measured LE showed the PT-JPL and MS-PT algorithms had relative high performance over semiarid ecosystems with the coefficient of determination (R2) ranging from 0.6 to 0.8 and root mean squared error (RMSE) of approximately 20 W/m 2 . Empirical parameters in the structure algorithms of MOD16 and RRS, and calibrated coefficients of the UMD algorithm may be the cause of the reduced performance of these LE algorithms with R2 ranging from 0.5 to 0.7 and RMSE ranging from 20 to 35 W/m 2 for MOD16, RRS and UMD. Sensitivity analysis showed that radiation and vegetation terms were the dominating variables affecting LE Fluxes in global semiarid ecosystem.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2020

Fiber-Optic Strain-Based Deflection and Twist Sensing for a High-Aspect-Ratio Swept Wing

Designs of aircraft structures have been moving toward leaner, lightweight designs for increased fuel efficiency. The Passive Aeroelastic Tailored (PAT) wing developed under the NASA Advanced Air Transport Technology (AATT) project is an example of a swept-wing design with high aspect ratio that incorporates lightweight highly-flexible tailored composite construction. The passive aeroelastic tailored structural design has explored the design space to enable aeroelastically tailored wing structures to increase aspect ratios (from 9 to 14) and ultimately reduce weight by 20 percent to 25 percent without impacting aeroelastic performance. To further study the aeroelastic performance of such a wing, the NASA Armstrong Flight Research Center (AFRC) (Edwards, California) has developed efficient real-time structural algorithms that are used in conjunction with a fiber-optic measurement system for lightweight vehicle applications. The AFRC Fiber Optic Sensing System (FOSS) provides up to 8,000 distributed surface strain measurements at one-half-inch increments and can be used to estimate a variety of structural parameters such as shape and load. This report discusses the implementation of strain-based displacement and twist-sensing techniques applied to the PAT wing test article tested at the NASA AFRC Flight Loads Laboratory. Empirical FOSS strain data are collected under varying loading conditions. Strain data are processed with the displacement and twist-sensing algorithms and independently verified by comparison to conventional ground-based instrumentation.

Pena, Francisco↗

NASA NTRS1985

Performance analysis of a fault inferring nonlinear detection system algorithm with integrated avionics flight data

This paper presents the performance analysis results of a fault inferring nonlinear detection system (FINDS) using integrated avionics sensor flight data for the NASA ATOPS B-737 aircraft in a Microwave Landing System (MLS) environment. First, an overview of the FINDS algorithm structure is given. Then, aircraft state estimate time histories and statistics for the flight data sensors are discussed. This is followed by an explanation of modifications made to the detection and decision functions in FINDS to improve false alarm and failure detection performance. Next, the failure detection and false alarm performance of the FINDS algorithm are analyzed by injecting bias failures into fourteen sensor outputs over six repetitive runs of the five minutes of flight data. Results indicate that the detection speed, failure level estimation, and false alarm performance show a marked improvement over the previously reported simulation runs. In agreement with earlier results, detection speed is faster for filter measurement sensors such as MLS than for filter input sensors such as flight control accelerometers. Finally, the progress in modifications of the FINDS algorithm design to accommodate flight computer constraints is discussed.

Caglayan, A. K.↗

DOE OSTI2025

Optimizing Grain Boundary Structures with LAMMPS Using Evolutionary Algorithms

Grain boundary structure optimization is an important part of materials modeling. Current methods for grain boundary structure optimization involve inefficient, time-consuming processes that do not fully explore the interface parameter space. Evolutionary algorithms have recently been demonstrated to be effective at determining both stable and metastable grain boundary interface structures. In this work, we demonstrate the use of GBOpt, a grain boundary structure optimization software designed to use the Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS) software to efficiently determine grain boundary structures. We demonstrate that a only a few manipulations, namely atom insertion, atom removal, and relative grain displacement, are sufficient to explore much of the grain boundary structure parameter space. The efficacy of this approach is demonstrated on an FCC Ni system, and a BCC Fe system. The computational cost is compared against the gamma-surface sampling approach to demonstrate performance improvement.

Evolutionary algorithms↗

DOE OSTI2016

Green Ocean Amazon 2014/15 Terrestrial Ecosystem Project (Geco). Field Campaign Report

In conjunction with the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) Climate Research Facility GoAmazon campaign, the Terrestrial Ecosystem Science (TES)-funded Green Ocean Amazon (GoAmazon 2014/15) terrestrial ecosystem project (Geco) was designed to: evaluate the strengths and weaknesses of leaf-level algorithms for biogenic volatile organic compounds (BVOCs) emissions in Amazon forests near Manaus, Brazil, and conduct mechanistic field studies to characterize biochemical and physiological processes governing leaf- and landscape-scale tropical forest BVOC emissions, and the influence of environmental drivers that are expected to change with a warming climate.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Algorithms for Determining Physical Responses of Structures Under Load

Ultra-efficient real-time structural monitoring algorithms have been developed to provide extensive information about the physical response of structures under load. These algorithms are driven by actual strain data to measure accurately local strains at multiple locations on the surface of a structure. Through a single point load calibration test, these structural strains are then used to calculate key physical properties of the structure at each measurement location. Such properties include the structure s flexural rigidity (the product of the structure's modulus of elasticity, and its moment of inertia) and the section modulus (the moment of inertia divided by the structure s half-depth). The resulting structural properties at each location can be used to determine the structure s bending moment, shear, and structural loads in real time while the structure is in service. The amount of structural information can be maximized through the use of highly multiplexed fiber Bragg grating technology using optical time domain reflectometry and optical frequency domain reflectometry, which can provide a local strain measurement every 10 mm on a single hair-sized optical fiber. Since local strain is used as input to the algorithms, this system serves multiple purposes of measuring strains and displacements, as well as determining structural bending moment, shear, and loads for assessing real-time structural health. The first step is to install a series of strain sensors on the structure s surface in such a way as to measure bending strains at desired locations. The next step is to perform a simple ground test calibration. For a beam of length l (see example), discretized into n sections and subjected to a tip load of P that places the beam in bending, the flexural rigidity of the beam can be experimentally determined at each measurement location x. The bending moment at each station can then be determined for any general set of loads applied during operation.

Richards, W. Lance↗

DOE OSTI2017

Long-term spatial distributions and trends of the latent heat fluxes over the global cropland ecosystem using multiple satellite-based models

Estimating cropland latent heat flux (LE) from continental to global scales is vital to modeling crop production and managing water resources. Over the past several decades, numerous LE models were developed, such as the moderate resolution imaging spectroradiometer LE (MOD16) algorithm, revised remote sensing-based Penman–Monteith LE algorithm (RRS), the Priestley–Taylor LE algorithm of the Jet Propulsion Laboratory (PT-JPL) and the modified satellite-based Priestley-Taylor LE algorithm (MS-PT). However, these LE models have not been directly compared over the global cropland ecosystem using various algorithms. In this study, we evaluated the performances of these four LE models using 34 eddy covariance (EC) sites. The results showed that mean annual LE for cropland varied from 33.49 to 58.97 W/m2 among the four models. The inter-annual LE slightly increased during 1982– 2009 across the global cropland ecosystem. All models had acceptable performances with the coefficient of determination (R2 ) ranging from 0.4 to 0.7 and a root mean squared error (RMSE) of approximately 35 W/m2 . MS-PT had good overall performance across the cropland ecosystem with the highest R2 , lowest RMSE and a relatively low bias. The reduced performances of MOD16 and RRS, with R2 ranging from 0.4 to 0.6 and RMSEs from 30 to 39 W/m2 , might be attributed to empirical parameters in the structure algorithms and calibrated coefficients.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtered subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ~8-fold GPU-CPU speedup for these operations on the largest systems studied. In conclusion, the computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ~7,000 atoms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li-S Battery Cathode with Ultrahigh Energy Density

Even though tremendous achievement has been made experimentally in the performance of lithium–sulfur (Li–S) battery, theoretical studies in this area are lagging behind due to the complexity of the Li–S systems and the effects of solvent. Because of this, a new methodology is developed for investigating the 2D hexaaminobenzene-based coordination polymers (2D-HAB-CPs) as cathode candidate materials for Li–S batteries via density functional theory calculations in combination with an in-house developed charge polarized solvent model and a genetic algorithm structure global search code. With high ratios of transition metal atoms and two-coordinated nitrogen atoms, excellent electric conductivity, and structural porosity, the 2D-HAB-CP is able to address all of the three main challenges facing Li–S batteries: confining the lithium polysulfides from dissolution, facilitating the electron conductivity and buffering the volumetric expansion during the lithiation process. In addition, the theoretical energy density of this system is as high as 1395 Wh kg -1 . These results demonstrate that the 2D-HAB-CP is a promising cathode material for Li–S batteries. The proposed computational framework not only opens a new avenue for understanding the key role played by solution and liquid electrolytes in Li–S batteries, but also can be generally applied to other processes with liquids involved.

25 ENERGY STORAGE↗

DOE OSTI2024

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗

DOE OSTI2022

Programming approaches for scalability, performance, and portability of combustion physics codes

Here, this paper presents the process, strategy, and results associated with porting a typical combustion physics flow solver to current state-of-the-art and future massively-parallel computer architectures. Major focus is placed on the distinct algorithmic structure of these types of codes and how it can be integrated with modern programming paradigms for heterogeneous platforms (i.e., distributed many-core systems with accelerators). An end-to-end case study is presented that exemplifies the process in a generic manner, which then serves as a clear guide with respect to the strategy and best practices leading to a robust and adaptable framework that performs well, is durable over time, is portable, and requires minimal human-effort. This end is accomplished beginning with the use of a mature, validated, structured, multiblock code framework optimized for application of both Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS). This code has been ported to a variety of platforms over the past decade, including most recently the Oak Ridge Leadership Computing Facility’s “Summit” Platform. The experience gained on these multiple platforms provides general insights and thus the results presented are not specific to any one code or platform other than the overarching trend toward distributed many-core systems with accelerators in order to move toward exascale performance. The resultant performance and scalability of the ported code is demonstrated on a real-world application; a state-of-the-art rotating detonation rocket engine simulation that matches the complex geometry and boundary conditions imposed as part of a companion experimental campaign.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules

In this work we revisit the photodynamics of tetracyanoethylene-hexamethylbenzene (TCNE- HMB), the molecular complex studied by Hochstrasser et al. [J. Chem. Phys. 100, 4797–4810, 1994] that has long challenged the applicability of Marcus’s theory of elec- tron transfer for predicting photochemical reactions. Using a novel black-box electronic structure algorithm (time-dependent density functional theory with one double, TD- DFT-1D) to efficiently run molecular dynamics that can treat charge recombination, we run ab initio surface hopping molecular dynamics and confirm that, for a polar solvent, charge recombination rates can be incredibly fast (indeed faster than the sol- vent relaxation time); for non-polar solvents, the rate is much slower. We demonstrate that, although Marcus theory cannot be directly applied, these nonequilibrium (and sometimes incredibly fast) photoexcited dynamics can be effectively explained within a two-state model without any evidence of a transition through a conical intersection. Most importantly, for this paradigmatic model system, we are able to identify two nuclear coordinates of interest (rather than the single coordinate predicted by Marcus or a full set of internal quantum modes studied by Bixon and Jortner): the solvent relaxation in the first shell (that strongly modulates the energies of the charge trans- fer state and differentiates time scales for relaxation) and a nuclear displacement in the TCNE-HMB complex arising from a handful of vibrations that induces non-Born Oppenheimer motion and eventually facilitates an abrupt electronic transition to the ground state. Altogether, these findings suggest a tractable generalization of Marcus theory for future simulations of photochemistry with non-innocent solvent environ- ments in the spirit of a Hamiltonian suggested by Stuchebrukhov (J. Chem. Phys. 107, 3821, 1997).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molecule into subsystems, our theory uses an auxiliary global Hamiltonian that is defined as the sum of subsystem Hamiltonians, plus the spatial integral of a second-quantized local operator that allows the electrons to be transferred between subsystems. This electron transfer operator depends on a local potential that can be determined using density functional approximations and/or other techniques such as machine learning. The present framework employs superpositions of tensor-product wave functions, which can satisfy size consistency and avoid spurious fractional charges at large bond distances. The electronic population of each subsystem is in general a positive real number and is obtained from wave-function amplitudes, which are calculated by means of ground-state matrix diagonalization (or matrix propagation in the time-dependent case). Furthermore, our method can provide pathways to explore charge-transfer effects in environments where dividing the molecule into subsystems is convenient and to develop computationally affordable electronic structure algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗