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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Polythiophene thin films by surface-initiated polymerization: Mechanistic and structural studies

The ability to control nanoscale morphology and molecular organization in organic semiconducting polymer thin films is an important prerequisite for enhancing the efficiency of organic thin-film devices including organic light-emitting and photovoltaic devices. The current “top-down” paradigm for making such devices is based on utilizing solution-based processing (e.g., spin-casting) of soluble semiconducting polymers. This approach typically provides only modest control over nanoscale molecular organization and polymer chain alignment. A promising alternative to using solutions of presynthesized semiconducting polymers pursues instead a “bottom-up” approach to prepare surface-grafted semiconducting polymer thin films by surface-initiated polymerization of small-molecule monomers. Herein, we describe the development of an efficient method to prepare polythiophene thin films utilizing surface-initiated Kumada catalyst transfer polymerization. In this study, we provided evidence that the surface-initiated polymerization occurs by the highly robust controlled (quasi-“living”) chain-growth mechanism. Further optimization of this method enabled reliable preparation of polythiophene thin films with thickness up to 100 nm. Extensive structural studies of the resulting thin films using X-ray and neutron scattering methods as well as ultraviolet photoemission spectroscopy revealed detailed information on molecular organization and the bulk morphology of the films, and enabled further optimization of the polymerization protocol. One of the remarkable findings was that surface-initiated polymerization delivers polymer thin films showing complex molecular organization, where polythiophene chains assemble into lateral crystalline domains of about 3.2 nm size, with individual polymer chains folded to form in-plane aligned and densely packed oligomeric segments (7-8 thiophene units per each segment) within each domain. Achieving such a complex mesoscale organization is virtually impossible with traditional methods relying on solution processing of presynthesized polymers. Another significant advantage of surface-confined polymer thin films is their remarkable stability toward organic solvents and other processing conditions. In addition to controlled bulk morphology, uniform molecular organization, and stability, a unique feature of the surface-initiated polymerization is that it can be used for the preparation of large-area uniformly nanopatterned polymer thin films. Lastly, this was demonstrated using a combination of particle lithography and surface-initiated polymerization. In general, surface-initiated polymerization is not limited to polythiophene but can be also expanded toward other classes of semiconducting polymers and copolymers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

An n -material thresholding method for improving integerness of solutions in topology optimization

It is common in solving topology optimization problems to replace an integer-valued characteristic function design field with the material volume fraction field, a real-valued approximation of the design field that permits "fictitious" mixtures of materials during intermediate iterations in the optimization process. This is reasonable so long as one can interpolate properties for such materials and so long as the final design is integer valued. For this purpose, we present a method for smoothly thresholding the volume fractions of an arbitrary number of material phases which specify the design. This method is trivial for two-material design problems, for example, the canonical topology design problem of specifying the presence or absence of a single material within a domain, but it becomes more complex when three or more materials are used, as often occurs in material design problems. We take advantage of the similarity in properties between the volume fractions and the barycentric coordinates on a simplex to derive a thresholding, method which is applicable to an arbitrary number of materials. As we show in a sensitivity analysis, this method has smooth derivatives, allowing it to be used in gradient-based optimization algorithms. Finally, we present results, which show synergistic effects when used with Solid Isotropic Material with Penalty and Rational Approximation of Material Properties material interpolation functions, popular methods of ensuring integerness of solutions.

42 ENGINEERING↗
DOE OSTI2023

Optimizing Seasonal‐To‐Decadal Analog Forecasts With a Learned Spatially‐Weighted Mask

Abstract Seasonal‐to‐decadal climate prediction is crucial for decision‐making in a number of industries, but forecasts on these timescales have limited skill. Here, we develop a data‐driven method for selecting optimal analogs for seasonal‐to‐decadal analog forecasting. Using an interpretable neural network, we learn a spatially‐weighted mask that quantifies how important each grid point is for determining whether two climate states will evolve similarly. We show that analogs selected using this weighted mask provide more skillful forecasts than analogs that are selected using traditional spatially‐uniform methods. This method is tested on two prediction problems using the Max Planck Institute for Meteorology Grand Ensemble: multi‐year prediction of North Atlantic sea surface temperatures, and seasonal prediction of El Niño Southern Oscillation. This work demonstrates a methodical approach to selecting analogs that may be useful for improving seasonal‐to‐decadal forecasts and understanding their sources of skill.

Geology↗
DOE OSTI2024

A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions

Neural network wavefunctions optimized using the variational Monte Carlo method have been shown to produce highly accurate results for the electronic structure of atoms and small molecules, but the high cost of optimizing such wavefunctions prevents their application to larger systems. We propose the Subsampled Projected-Increment Natural Gradient Descent (SPRING) optimizer to reduce this bottleneck. SPRING combines ideas from the recently introduced minimum-step stochastic reconfiguration optimizer (MinSR) and the classical randomized Kaczmarz method for solving linear least-squares problems. We demonstrate that SPRING outperforms both MinSR and the popular Kronecker-Factored Approximate Curvature method (KFAC) across a number of small atoms and molecules, given that the learning rates of all methods are optimally tuned. For example, on the oxygen atom, SPRING attains chemical accuracy after forty thousand training iterations, whereas both MinSR and KFAC fail to do so even after one hundred thousand iterations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Enhanced photocatalytic degradation of methylene blue: Preparation of TiO{sub 2}/reduced graphene oxide nanocomposites by direct sol-gel and hydrothermal methods

Highlights: • TiO{sub 2}-RGO nanocomposites presented, in all the cases studied, improved photocatalytic properties compared to bare TiO{sub 2}. • An optimal composition, in terms of TiO{sub 2}/RGO ratio was found in both series nanocomposites. • Nanocomposites of sol-gel method presented improved textural properties than those of hydrothermal method. • Optimization in the preparation, needed to obtain materials with finer properties for effective application in environmental. - Abstract: In this study, two different preparation methods of titanium dioxide nanoparticles/reduced graphene oxide nanocomposites were investigated using direct sol-gel method followed by hydrothermal treatment or simple hydrothermal route. A different amount of graphene (1- 20%) was mixed with TiO{sub 2} for both series of samples in order to improve the photocatalytic activity. The influence of the preparation method on the physico-chemical properties was established by different characterization methods and the photocatalytic degradation of methylene blue (MB) under UV light irradiation was used as test reaction. The highest photocatalytic activity was observed for the nanocomposites containing 10 wt% of graphene. The elimination of MB can reach 93% and 82% for the nanocomposites with 10 wt% graphene prepared by the sol-gel and hydrothermal methods, respectively. These photocatalysts are promising for practical application in nanotechnology.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-E-07: Web-Based Training for Radiosurgery: Methods and Metrics for Global Reach

Purpose: Webinars have become an evolving tool with greater or lesser success in reaching health care providers (HCPs). This study seeks to assess best practices and metrics for success in webinar deployment for optimal global reach. Methods: Webinars have been developed and launched to reach practicing health care providers in the field of radiation oncology and radiosurgery. One such webinar was launched in early February 2016. “Multiple Brain Metastases & Volumetric Modulated Arc Radiosurgery: Refining the Single-Isocenter Technique to Benefit Surgeons and Patients” presented by Drs. Fiveash and Thomas from UAB was submitted to and accredited by the Institute for Medical Education as qualifying for CME as well as MDCB for educational credit for dosimetrists, in order to encourage participation. MedicalPhysicsWeb was chosen as the platform to inform attendees regarding the webinar. Further IME accredited the activity for 1 AMA PRA Category 1 credit for physicians & medical physicists. The program was qualified by the ABR in meeting the criteria for self-assessment towards fulfilling MOC requirements. Free SAMs credits were underwritten by an educational grant from Varian Medical Systems. Results: The webinar in question attracted 992 pre-registrants from 66 countries. Outside the US and Canada; 11 were from the Americas; 32 were from Europe; 9 from the Middle East and Africa. Australasia and the Indian subcontinent represented the remaining 14 countries. Pre-registrants included 423 Medical Physicists, 225 Medical Dosimetrists, 24 Radiation Therapists, 66 Radiation Oncologists & other. Conclusion: The effectiveness of CME and SAM-CME programs such as this can be gauged by the high rate of respondents who state an intention to change practice habits, a primary goal of continuing medical education and self-assessment. This webinar succeeded in being the most successful webinar on Medical Physics Web as measured by pre-registration, participation and participation to pre-registration ratio. R.A. Schulz is an employee of Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Classification of Intensity Distributions of Transmission Eigenchannels of Disordered Nanophotonic Structures Using Machine Learning

Light-matter interaction optimization in complex nanophotonic structures is a critical step towards the tailored performance of photonic devices. The increasing complexity of such systems requires new optimization strategies beyond intuitive methods. For example, in disordered photonic structures, the spatial distribution of energy densities has large random fluctuations due to the interference of multiply scattered electromagnetic waves, even though the statistically averaged spatial profiles of the transmission eigenchannels are universal. Classification of these eigenchannels for a single configuration based on visualization of intensity distributions is difficult. However, successful classification could provide vital information about disordered nanophotonic structures. Emerging methods in machine learning have enabled new investigations into optimized photonic structures. In this work, we combine intensity distributions of the transmission eigenchannels and the transmitted speckle-like intensity patterns to classify the eigenchannels of a single configuration of disordered photonic structures using machine learning techniques. Specifically, we leverage supervised learning methods, such as decision trees and fully connected neural networks, to achieve classification of these transmission eigenchannels based on their intensity distributions with an accuracy greater than 99%, even with a dataset including photonic devices of various disorder strengths. Simultaneous classification of the transmission eigenchannels and the relative disorder strength of the nanophotonic structure is also possible. Our results open new directions for machine learning assisted speckle-based metrology and demonstrate a novel approach to classifying nanophotonic structures based on their electromagnetic field distributions. These insights can be of paramount importance for optimizing light-matter interactions at the nanoscale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Restoration using Distributed Energy Resources for Resilient Power Distribution Networks

In this paper, we propose a restorative method to minimize the unserved demand in a power distribution network where some islands are formed due to multiple line outages. The restoration is achieved by tie-line switching and by solving a mixed-integer non-linear problem. Due to combinatorial issues of the optimization problem, a method is proposed which restores the system by setting up microgrids boundaries within the islands and connecting them through tie-lines for exchange of active power in between them. The optimal tie-line to interconnect the microgrids is decided through information exchange between the microgrid operators. Case studies on IEEE 33-bus distribution network is presented to illustrate the results and validate the performance of the proposed method.

Sarkar, Ranadhir↗
DOE OSTI2021

Stellarator optimization for good magnetic surfaces at the same time as quasisymmetry

A method is demonstrated to optimize a stellarator's geometry to eliminate magnetic islands and achieve other desired physics properties at the same time. For many physics quantities that have been used in stellarator optimization, including quasisymmetry, neoclassical transport, and magnetohydrodynamic stability, it is convenient to use a magnetic equilibrium representation that assures the existence of magnetic surfaces. However, this representation hides the possible presence of magnetic islands, which are typically undesirable. To include both surface-based objectives and island widths in a single optimization, two fixed-boundary equilibrium calculations are run at each iteration of the optimization: one that enforces the existence of magnetic surfaces (the Variational Moments Equilibrium Code) [S. P. Hirshman and J. C. Whitson, Phys. Fluids 26, 3553 (1983)] and one that does not (the Stepped Pressure Equilibrium Code) [Hudson et al., Phys. Plasmas 19, 112502 (2012)]. By penalizing the island residues in the objective function, the two magnetic field representations are brought into agreement during the optimization. Here, an example is presented in which, particularly on the surface where quasisymmetry was targeted, quasisymmetry is achieved more accurately than in previously published examples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Spectral anomaly methods for aerial detection using KUT nuisance rejection

Aerial detection combines all the challenges of standoff detection with all the difficulties of mobile survey, including large and varying standoff distances and abrupt and significant changes in background. Critical issues for aerial detection include land-water interfaces, rapidly changing KUT backgrounds, and varying down scatter with altitude changes. To address these issues a spectral anomaly method has been adapted to aerial detection. The NSCRAD (Nuisance-Rejection Spectral Comparison Ratio) algorithm was initially developed at PNNL for medium resolution detectors. The algorithm has been used for a range of ground-based detection applications, including ground-based detection, portal monitoring, and OSI applications. The method used in NSCRAD includes both optimized energy windows for detection of threat sources and a nuisance rejection capability. Additionally, the spectral anomaly method was optimized in this work for aerial detection systems to increase the probability of detection of threat sources in aerial search while using the nuisance rejection capability to minimize false alarms from rapidly changing aerial background. The adaptation of NSCRAD for aerial detection includes re-optimization of energy windows, adapting KUT nuisance rejection for aerial backgrounds, development of new methods for background tracking and adjustment of tracking and detection thresholds.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Robust parallel iterative solvers for linear and least-squares problems (Final Technical Report)

The primary goal of this project is to study and develop robust iterative methods for solving linear systems of equations and least squares systems. The focus of the Minnesota team is on algorithms development, robustness issues, and on tests and validation of the methods on realistic problems. 1. The project begun with an investigation on how to practically update a preconditioner obtained from an ILU-type factorization, when the coefficient matrix changes. 2. We investigated strategies to improve robustness in parallel preconditioners in a specific case of a PDE with discontinuous coefficients. 3. We explored ways to adapt standard preconditioners for solving linear systems arising from the Helmholtz equation. These are often difficult linear systems to solve by iterative methods. 4. We have also worked on purely theoretical issues related to the analysis of Krylov subspace methods for linear systems. 5. We developed an effective strategy for performing ILU factorizations for the case when the matrix is highly indefinite. The strategy uses shifting in some optimal way. The method was extended to the solution of Helmholtz equations by using complex shifts, yielding very good results in many cases. 6. We addressed the difficult problem of preconditioning sparse systems of equations on GPUs. 7. A by-product of the above work is a software package consisting of an iterative solver library for GPUs based on CUDA. This was made publicly available. It was the first such library that offers complete iterative solvers for GPUs. 8. We considered another form of ILU which blends coarsening techniques from Multigrid with algebraic multilevel methods. 9. We have released a new version on our parallel solver - called pARMS [new version is version 3]. As part of this we have tested the code in complex settings - including the solution of Maxwell and Helmholtz equations and for a problem of crystal growth.10. As an application of polynomial preconditioning we considered the problem of evaluating f(A)v which arises in statistical sampling. 11. As an application to the methods we developed, we tackled the problem of computing the diagonal of the inverse of a matrix. This arises in statistical applications as well as in many applications in physics. We explored probing methods as well as domain-decomposition type methods. 12. A collaboration with researchers from Toulouse, France, considered the important problem of computing the Schur complement in a domain-decomposition approach. 13. We explored new ways of preconditioning linear systems, based on low-rank approximations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A coherent method for the detection and parameter estimation of continuous gravitational wave signals using a pulsar timing array

The use of a high precision pulsar timing array is a promising approach to detecting gravitational waves in the very low frequency regime (10{sup –6}-10{sup –9} Hz) that is complementary to ground-based efforts (e.g., LIGO, Virgo) at high frequencies (∼10-10{sup 3} Hz) and space-based ones (e.g., LISA) at low frequencies (10{sup –4}-10{sup –1} Hz). One of the target sources for pulsar timing arrays is individual supermassive black hole binaries which are expected to form in galactic mergers. In this paper, a likelihood-based method for detection and parameter estimation is presented for a monochromatic continuous gravitational wave signal emitted by such a source. The so-called pulsar terms in the signal that arise due to the breakdown of the long-wavelength approximation are explicitly taken into account in this method. In addition, the method accounts for equality and inequality constraints involved in the semi-analytical maximization of the likelihood over a subset of the parameters. The remaining parameters are maximized over numerically using Particle Swarm Optimization. Thus, the method presented here solves the monochromatic continuous wave detection and parameter estimation problem without invoking some of the approximations that have been used in earlier studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The use of the taguchi method and a neural-genetic approach to optimize the quality of a pulsed Nd:YAG laser welding process

In the production process of lithium-ion secondary batteries, the lap-joint quality of the safety vent and the cathode lead influences the product quality and production efficiency. A pulsed Nd:YAG laser welding machine was employed herein. The welding parameters that influence the pulsed Nd:YAG laser welding quality was evaluated by measuring the tensile-shear strength. In this study, the Taguchi method was used to perform the initial optimization of the process parameters. A neural network (NN) with the Levenberg–Marquardt back-propagation algorithm was adopted to develop the nonlinear relationship between factors and the response. Then, a genetic algorithm based on a well-trained NN model was applied to determine the optimal factor settings. Experimental results illustrated the proposed approach.

42 ENGINEERING↗
DOE OSTI2016

Newly designed double surface bimorph mirror for BL-15A of the photon factory

BL-15A is a new x-ray undulator beamline at the Photon Factory. It will be dedicated to two independent research activities, simultaneous XAFS/XRF/XRD experiments, and SAXS/WAXS/GI-SAXS studies. In order to supply a choice of micro-focus, low-divergence and collimated beams, a double surface bimorph mirror was recently developed. To achieve further mirror surface optimization, the pencil beam scanning method was applied for “in-situ” beam inspection and the Inverse Matrix method was used for determination of optimal voltages on the piezoelectric actuators. The corrected beam profiles at every focal spot gave good agreement with the theoretical values and the resultant beam performance is promising for both techniques. Quick and stable switching between highly focused and intense collimated beams was established using this new mirror with the simple motorized stages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Best Methods for Fluoride Fuel Salt Dissolution and Digestion

This report serves as the deliverable for Milestone M4FT-26AN080502015 (Report on methodology for elemental/isotopic analysis of fluoride fuel salts). The review within this document is a summary of the current literature identified by Argonne regarding fluoride salt dissolution and digestion methods and provides guidance on selecting optimal fluoride dissolution and digestion methods for future fuel salt qualification studies. Methods are compared based on completeness of digestion, chemical hazards, and tradeoffs such as equipment needs or potential to introduce impurities. Recommendations are provided for best dissolution and digestion methods for uranium- and thorium-bearing salts, and ideas for key future experiments are described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Multistage matching network and related techniques

Multistage matching networks and analytical frameworks for improving and/or optimizing the networks is provided. In one example, a framework relaxes the resistive constraint on the input and load impedances of the stages of a multistage matching network and allows them to be complex. Based on this framework, the design of multistage matching networks can be improved or optimized, such as using a method of Lagrange multipliers. A design optimization approach, for example, can be used to predict an optimum distribution of gains and impedance characteristics among the stages of a multistage matching network. The efficiency of matching networks designed using this example approach is compared with a conventional design approach, and it is shown that significant efficiency improvements are possible.

42 ENGINEERING↗
DOE OSTI2024

Practical and Optimal Sequential Bayesian Experimental Design for Complex Systems Incorporating Human Experimenter Preferences (Final Scientific/Technical Report)

Experiments are indispensable for developing models of complex systems. Carefully designed experiments can provide substantial savings for these expensive data-acquisition opportunities. However, designs based on heuristics are often suboptimal for systems with multiphysics, nonlinear dynamics, and uncertain and noisy environments. Optimal experimental design, while leveraging predictive models, seeks to systematically quantify and maximize the value of experiments. In this project, we focused on the design of multiple experiments, where current approaches are largely suboptimal: batch-design does not adapt to new data acquired during the experiment campaign (no feedback), and greedy/myopic design ignores future dynamics and consequences (no lookahead). We developed the mathematical framework and computational methods for sequential optimal experimental design (sOED) for complex systems. We enabled tractable model-based sOED in a rigorous manner through novel algorithms based on reinforcement learning, and investigated the effects of human experimenters on the design process. Our methods are fully Bayesian, able to quantify and update uncertainty in a principled manner. The traits aimed by our approach—mathematical rigor and optimality, human effects and uncertainty quantification, computational practicality—are crucial for elevating the standards of artificial intelligence (AI) to support decision-making in scientific domains, and contribute toward trust and realistic adoption of AI in experimental design practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Elastic-wave sensitivity-guided adaptive seismic survey design for cost-effective monitoring of geological carbon storage

Effective seismic monitoring is essential for verifying CO₂ containment, detecting potential leakage, and optimizing operational decisions in geologic carbon storage. Here, this study presents a time-adaptive, elastic-wave sensitivity-guided framework for designing cost-effective seismic monitoring layouts for tracking CO₂ plume migration. The method is based on elastic-wave sensitivity analysis, which quantifies how variations in subsurface properties impact seismic wavefields. Two complementary design strategies are developed: one based on selecting a fixed number of seismic sources (Method A), and the other based on selecting source–receiver pairs contributing to a fixed fraction of cumulative elastic-wave sensitivity energy (Method B). The optimization workflow to identify source–receiver configurations with the highest detection potential is demonstrated using a hypothetical GCS scenario at the Kimberlina site in California using simulations of elastic-wave sensitivity data at multiple post-injection timesteps. Results show that both strategies adapt to evolving plume geometries and wavefield sensitivities, with Method B offering broader spatial coverage and Method A ensuring simpler deployment. This framework enables site-specific, cost-effective, and risk-informed seismic survey designs, enhancing the ability to monitor CO₂ migration over time in evolving geological environments

58 GEOSCIENCES↗