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DOE OSTI2015

SU-F-BRD-04: Robustness Analysis of Proton Breast Treatments Using An Alpha-Stable Distribution Parameterization

Purpose: Currently, planning systems allow robustness calculations to be performed, but a generalized assessment methodology is not yet available. We introduce and evaluate a methodology to quantify the robustness of a plan on an individual patient basis. Methods: We introduce the notion of characterizing a treatment instance (i.e. one single fraction delivery) by describing the dose distribution within an organ as an alpha-stable distribution. The parameters of the distribution (shape(α), scale(γ), position(δ), and symmetry(β)), will vary continuously (in a mathematical sense) as the distributions change with the different positions. The rate of change of the parameters provides a measure of the robustness of the treatment. The methodology is tested in a planning study of 25 patients with known residual errors at each fraction. Each patient was planned using Eclipse with an IBA-proton beam model. The residual error space for every patient was sampled 30 times, yielding 31 treatment plans for each patient and dose distributions in 5 organs. The parameters’ change rate as a function of Euclidean distance from the original plan was analyzed. Results: More than 1,000 dose distributions were analyzed. For 4 of the 25 patients the change in scale rate (γ) was considerably higher than the lowest change rate, indicating a lack of robustness. The sign of the shape change rate (α) also seemed indicative but the experiment lacked the power to prove significance. Conclusion: There are indications that this robustness measure is a valuable tool to allow a more patient individualized approach to the determination of margins. In a further study we will also evaluate this robustness measure using photon treatments, and evaluate the impact of using breath hold techniques, and the a Monte Carlo based dose deposition calculation. A principle component analysis is also planned.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

TH-CD-201-07: Experimentally Investigating Proton Energy Deposition On the Microscopic Scale Using Fluorescence Nuclear Track Detectors

Purpose: In order to further understand the interplay between proton physics and radiobiology it is necessary to consider proton energy deposition on the microscopic scale. In this work we used Fluorescent Nuclear Track Detectors (FNTDs) to experimentally investigate proton energy deposition, track-by-track. Methods: We irradiated 8×4×0.5mm{sup 3} FNTD chips (Landauer Inc) at seven water depths along a pristine proton Bragg peak with range=12cm. After irradiation, the FNTDs were scanned using a confocal microscope (FV1200, Olympus) with a high-power red laser and an oil-immersion objective lens (UPLSAPO60XO, NA=1.35). 10 slice image stacks were acquired with a slice-thickness of 2µm at multiple positions across each FNTD. Image-based analyses of track radius and track “mass” (integrated signal intensity) were performed using trackpy. For comparison, Monte Carlo simulated data were obtained using TOPAS and TOPAS-nBio. Results: Excellent correlation was observed between median track mass and TOPAS dose-averaged linear energy transfer. The resolution of the imaging system was determined insufficient to detect a relationship between track radius and exposure depth. Histograms of track mass (i) displayed strong repeatability across positions within an FNTD and (ii) varied in peak position and shape as a function of depth. TOPAS-nBio simulations implemented on the nanometer scale using physics lists from GEANT4-DNA yielded energy deposition distributions for individual protons and electrons scored within a virtual FNTD. Good agreement was found between these simulated datasets and the FNTD track mass distributions. Conclusion: Robust experimental measurements of the integral energy deposited by individual proton tracks can be performed using FNTDs. Monte Carlo simulations offer an exceedingly powerful approach to the quantification of proton energy deposition on the microscopic scale, but whilst they have been well validated at the macroscopic level, their microscopic validation is far from complete. Our results demonstrate that FNTD-based study can play an important role in addressing this deficit. Tracy Underwood gratefully acknowledges the support of the European Commission under an FP7 Marie Curie International Outgoing Fellowship for Career Development (#630064).

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Nuclear Effects on the Transverse Momentum Spectra of Charged Particles in pPb Collisions at $\sqrt{s_{_\mathrm {NN}}} =5.02$ TeV

Transverse momentum spectra of charged particles are measured by the CMS experiment at the CERN LHC in pPb collisions at $\sqrt{s_{_\mathrm {NN}}} =5.02$ $\,\text {TeV}$ , in the range $0.4 < p_{\mathrm {T}} < 120$ ${\,\text {GeV/}c}$ and pseudorapidity $|\eta _\textsc {cm} | < 1.8$ in the proton–nucleon center-of-mass frame. For $p_{\mathrm {T}} <10$ ${\,\text {GeV/}c}$ , the charged-particle production is asymmetric about $\eta _\textsc {cm} = 0$ , with smaller yield observed in the direction of the proton beam, qualitatively consistent with expectations from shadowing in nuclear parton distribution functions (nPDF). A pp reference spectrum at $\sqrt{s}=5.02$ $\,\text {TeV}$ is obtained by interpolation from previous measurements at higher and lower center-of-mass energies. The $p_{\mathrm {T}}$ distribution measured in pPb collisions shows an enhancement of charged particles with $p_{\mathrm {T}} >20$ ${\,\text {GeV/}c}$ compared to expectations from the pp reference. The enhancement is larger than predicted by perturbative quantum chromodynamics calculations that include antishadowing modifications of nPDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Chirality-Induced Spin Selectivity in Hybrid Organic-Inorganic Perovskite Semiconductors

The movement of charges through a chiral medium results in a spin-polarized charge current. This phenomenon, known as the chirality-induced spin selectivity (CISS) effect, enables control over spin populations without the need for magnetic components and operates at room temperature. CISS has been discovered in a range of chiral media and most prominently studied in chiral organic molecular species. Chiral hybrid organic-inorganic perovskite semiconductors combine the unique and functional aspects of inorganic semiconductors with chiral molecules. The inorganic component borrows the homochirality of the organic component to yield a unique family of highly tunable chiral semiconductors, where the enantiomeric purity is defined by the organic component. Semiconductors already form the backbone of modern-day technologies. Adding chirality and control over spin through CISS provides new avenues for creative technological development. This review is intended to be an introduction to these unique systems and the demonstrations of CISS and spin control.

14 SOLAR ENERGY↗

DOE OSTI2015

Preparation of highly luminescent and color tunable carbon nanodots under visible light excitation for in vitro and in vivo bio-imaging

Carbon nanodots (CDs) have generated enormous excitement because of their superiority in water solubility, chemical inertness, low toxicity, ease of functionalization and resistance to photobleaching. Here we report a facile thermal pyrolysis route to prepare CDs with high quantum yield (QY) using citric acid as the carbon source and ethylene diamine derivatives (EDAs) including triethylenetetramine (TETA), tetraethylenepentamine (TEPA) and polyene polyamine (PEPA) as the passivation agents. We find that the CDs prepared from EDAs, such as TETA, TEPA and PEPA, show relatively high photoluminescence (PL) QY (11.4, 10.6, and 9.8%, respectively) at 1 ex of 465 nm. The cytotoxicity of the CDs has been investigated through in vitro and in vivo bio-imaging studies. The results indicate that these CDs possess low toxicity and good biocompatibility. As a result, the unique properties such as the high PL QY at large excitation wave length and the low toxicity of the resulting CDs make them promising fluorescent nanoprobes for applications in optical bio-imaging and biosensing.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Reassessing the Market—Computation Interface to Enhance Grid Security and Efficiency

The goal of this project is to reconsider core market and reliability processes that can potentially yield to transformative advances in power grid security, reliability, and efficiency. Current electric power market designs are strongly a function of computing capabilities and limitations that were available in the mid-to-late 1990s, circa deregulation. This includes constructs such as: (1) a 2-tiered day-ahead/real-time market construct; and (2) linearized (“DC”) real power flow approximations in dispatch and pricing. At that time, state-of-the-art computational capabilities could at the limit address deterministic mixed-integer programming formulations of unit commitment (UC) and linear programming formulations of economic dispatch (ED) at limited fidelity and scale. Such constraints forced limited look-ahead time-horizons, crude approximations of AC power flow physics and operations, and artificial partitioning between day-ahead markets, hour(s)-ahead reliability processes, and real-time markets. Consequently, these limitations have resulted in limited security and reliability with increasing out-of-market payments, particularly as uncertainty associated with renewables and distributed energy resources grows.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Effect of Temperature and pH on Microbial Communities Fermenting a Dairy Coproduct Mixture

Organic-rich industrial residues can serve as renewable feedstocks for the generation of useful products by microbial fermentation. We investigated fermenting communities enriched in a mixture of ultra-filtered milk permeate (UFMP) and acid whey from cottage cheese (CAW), two dairy coproducts rich in lactose. To evaluate how operational pH and temperature affect microbial communities and fermentation products, we operated 12 bioreactors for 140 days, each fed a 1:1 mixture of UFMP and CAW at either 35 °C or 50 °C and at either a pH of 4.8 or 5.5. The bioreactors operated at a pH of 4.8 resulted in the incomplete conversion of lactose, while those operated at a pH of 5.5 consistently fermented lactose, primarily into lactic, acetic, and hexanoic acids. The metagenomic analyses revealed that microbial communities obtained at a pH of 5.5 were dominated by lactic acid-producing organisms. Additionally, an inverse relationship was found between the abundance of chain elongating organisms and lactic acid accumulation, with 50 °C reducing the abundance of these organisms and enhancing lactic acid yields. We conclude that the pH and temperature are important determinants of the fermentation of dairy coproducts with a pH of 5.5 and 50 °C yielding the most promising results for lactic acid production. Additional research is required to better understand the factors affecting functional consistency of the process.

Biotechnology & Applied Microbiology↗

DOE OSTI2016

ARE WE THERE YET? TIME TO DETECTION OF NANOHERTZ GRAVITATIONAL WAVES BASED ON PULSAR-TIMING ARRAY LIMITS

Decade-long timing observations of arrays of millisecond pulsars have placed highly constraining upper limits on the amplitude of the nanohertz gravitational-wave stochastic signal from the mergers of supermassive black hole binaries (∼10{sup −15} strain at f = 1 yr{sup −1}). These limits suggest that binary merger rates have been overestimated, or that environmental influences from nuclear gas or stars accelerate orbital decay, reducing the gravitational-wave signal at the lowest, most sensitive frequencies. This prompts the question whether nanohertz gravitational waves (GWs) are likely to be detected in the near future. In this Letter, we answer this question quantitatively using simple statistical estimates, deriving the range of true signal amplitudes that are compatible with current upper limits, and computing expected detection probabilities as a function of observation time. We conclude that small arrays consisting of the pulsars with the least timing noise, which yield the tightest upper limits, have discouraging prospects of making a detection in the next two decades. By contrast, we find large arrays are crucial to detection because the quadrupolar spatial correlations induced by GWs can be well sampled by many pulsar pairs. Indeed, timing programs that monitor a large and expanding set of pulsars have an ∼80% probability of detecting GWs within the next 10 years, under assumptions on merger rates and environmental influences ranging from optimistic to conservative. Even in the extreme case where 90% of binaries stall before merger and environmental coupling effects diminish low-frequency gravitational-wave power, detection is delayed by at most a few years.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Structural and Magnetic Evolution of Bimetallic MnAu Clusters Driven by Asymmetric Atomic Migration

The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L10 structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Final Scientific/Technical Report -- Single-Junction Organic Solar Cells with >15% Efficiency

Organic solar cells have the potential to offer low-cost solar energy conversion due to low material costs and compatibility with low-temperature and high throughput manufacturing processes. This project aims to further improve the efficiency of organic solar cells by applying a previously demonstrated molecular self-assembly approach to longer-wavelength light-absorbing organic materials. The team at the University of Florida designed and synthesized a series of low-bandgap organic semiconductors with functional hydrogen-bonding groups, studied their assembly characteristics and optoelectronic properties in solid-state thin film, and fabricated organic solar cells using solution processing. These new organic materials absorb light up 800 nm wavelength, and provide a maximum open-circuit voltage of 1.05 V in the resulted solar cells. The results further confirmed the effectiveness in this approach to guide the assembly of organic semiconductors in thin films to yield higher photovoltaic performance for solar energy conversion. Through this project, we have gained important understanding on designing, synthesizing, and processing organic semiconductors that contain appropriately functionalized groups to control the morphology of the organic photoactive layer in solar cells. Such fundamental knowledge could be used to further develop new functional organic materials to achieve higher photovoltaic performance, and contribute to the eventual commercialization of the organic solar cell technology.

14 SOLAR ENERGY↗

DOE OSTI2026

Valence-free open nanoparticle superlattices

A cornerstone of advanced materials design is establishing a framework for assembling nanoparticle superstructures with tailored symmetries. A longstanding challenge has been assembling diamond-like superstructures for photonic devices. Traditionally, such open superstructures require functionalized nanoparticles with directional or anisotropic interactions, reminiscent of valence bonding in a diamond. Here, we present a robust strategy for assembling valence-free nanoparticles into a broad array of cubic superstructures. By grafting nanoparticles with oppositely charged, end-functionalized water-soluble polymers of adjustable molecular weight, we gain control over electrostatic interactions and conformational constraints. This unified approach yields lattices analogous to rock salt, CsCl, zinc-blende, diamond, and the rare simple cubic phase, with tunable lattice constants. Theoretical models and simulations elucidate the underlying interactions, providing a framework for engineering valence-free nanoparticle superlattices.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Transient Multiphysics Simulations with Pin Power Reconstruction in the Griffin Reactor Physics Code

This work introduces the pin power reconstruction capability available in the Griffin reactor physics code. This capability is implemented in an unstructured mesh framework, and the methods introduced are applied to the 2D SIMBA reactor core, which has assemblies and pins arranged in a hexagonal lattice. Since this reactor has a non-Cartesian geometry and also operates in the thermal spectrum, a general approach to pin power reconstruction is adopted, where SPH-based equivalence is leveraged to preserve assembly-wise reaction rates, while computing full-core form functions to preserve pin-wise fission production rates within the fuel pins of the reactor core. In a 2D microreactor benchmark problem, this pin power reconstruction approach was shown to reproduce pin powers compared to the Serpent2 Monte Carlo code for fixed temperature conditions and control drum rotation angles, yielding a core-wide RMS error level of 0.6\% and a maximum absolute pin error of 2.3\%. In addition, a tabulated library of multigroup cross sections, SPH factors, and form functions was generated to demonstrate the applicability of pin power reconstruction to a thermal feedback problem. Finally, a control drum transient was successfully simulated, showcasing the application of pin power reconstruction in a transient multiphysics feedback problem.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Fission fragment decay simulations with the CGMF code

The CGMF code implements the Hauser-Feshbach statistical nuclear reaction model to follow the de-excitation of fission fragments by successive emissions of prompt neutrons and γ rays. The Monte Carlo technique is used to facilitate the analysis of complex distributions and correlations among the prompt fission observables. Starting from initial configurations for the fission fragments in mass, charge, kinetic energy, excitation energy, spin, and parity, Y(A,Z,KE,U,J,π), CGMF samples neutron and γ-ray probability distributions at each stage of the decay process, conserving energy, spin and parity. Nuclear structure and reaction input data from the RIPL3 library are used to describe fission fragment properties and decay probabilities. Characteristics of prompt fission neutrons, prompt fission γ rays, and independent fission yields can be studied consistently. Correlations in energy, angle and multiplicity among the emitted neutrons and γ rays can be easily analyzed as a function of the emitting fragments. Finally, in its current version, CGMF is limited to certain spontaneous fission reactions on Pu and Cf isotopes, as well as neutron-induced fission reactions up to 20 MeV on U, Np, and Pu isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Laboratory transferability of optimally shaped laser pulses for quantum control

Optimal control experiments can readily identify effective shaped laser pulses, or “photonic reagents,” that achieve a wide variety of objectives. An important additional practical desire is for photonic reagent prescriptions to produce good, if not optimal, objective yields when transferred to a different system or laboratory. Building on general experience in chemistry, the hope is that transferred photonic reagent prescriptions may remain functional even though all features of a shaped pulse profile at the sample typically cannot be reproduced exactly. As a specific example, we assess the potential for transferring optimal photonic reagents for the objective of optimizing a ratio of photoproduct ions from a family of halomethanes through three related experiments. First, applying the same set of photonic reagents with systematically varying second- and third-order chirp on both laser systems generated similar shapes of the associated control landscape (i.e., relation between the objective yield and the variables describing the photonic reagents). Second, optimal photonic reagents obtained from the first laser system were found to still produce near optimal yields on the second laser system. Third, transferring a collection of photonic reagents optimized on the first laser system to the second laser system reproduced systematic trends in photoproduct yields upon interaction with the homologous chemical family. These three transfers of photonic reagents are demonstrated to be successful upon paying reasonable attention to overall laser system characteristics. The ability to transfer photonic reagents from one laser system to another is analogous to well-established utilitarian operating procedures with traditional chemical reagents. The practical implications of the present results for experimental quantum control are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Detecting element specific electrons from a single cobalt nanocluster with synchrotron x-ray scanning tunneling microscopy

Here, we use a nanofabricated scanning tunneling microscope tip as a detector to investigate local X-ray induced tunneling and electron emission from a single cobalt nanocluster on a Au(111) surface. The tip-detector is positioned a few angstroms above the nanocluster, and ramping the incident X-ray energy across the Co photoabsorption K-edge enables the detection of element specific electrons. Atomic-scale spatial dependent changes in the X-ray absorption cross section are directly measured by taking the X-ray induced current as a function of X-ray energy. From the measured sample and tip currents, element specific X-ray induced current components can be separated and thereby the corresponding yields for the X-ray induced processes of the single cobalt nanocluster can be determined. The detection of element specific synchrotron X-ray induced electrons of a single nanocluster opens a new avenue for materials characterization on a one particle at-a-time basis.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Toward Molecular Catalysts by Computer

Rational design of molecular catalysts requires a systematic approach to designing ligands with specific functionality and precisely tailored electronic and steric properties. It then becomes possible to devise computer protocols to predict accurately the required properties and ultimately to design catalysts by computer. In this account we first review how thermodynamic properties such as oxidation-reduction potentials (E0), acidities (pKa), and hydride donor abilities (ΔGH-) form the basis for a systematic design of molecular catalysts for reactions that are critical for a secure energy future (hydrogen evolution and oxidation, oxygen and nitrogen reduction, and carbon dioxide reduction). We highlight how density functional theory allows us to determine and predict these properties within “chemical” accuracy (~ 0.06 eV for redox potentials, ~ 1 pKa unit for pKa values, and ~ 1.5 kcal/mol for hydricities). These quantities determine free energy maps and profiles associated with catalytic cycles, i.e. the relative energies of intermediates, and help us distinguish between desirable and high-energy pathways and mechanisms. Good catalysts have flat profiles that avoid high activation barriers due to low and high energy intermediates. We illustrate how the criterion of a flat energy profile lends itself to the prediction of design points by computer for optimum catalysts. This research was carried out in the Center for Molecular Electro-catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory (PNNL) is operated for the DOE by Battelle.

acidity↗

DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗

DOE OSTI2016

Inversion of geothermal heat flux in a thermomechanically coupled nonlinear Stokes ice sheet model

We address the inverse problem of inferring the basal geothermal heat flux from surface velocity observations using a steady-state thermomechanically coupled nonlinear Stokes ice flow model. This is a challenging inverse problem since the map from basal heat flux to surface velocity observables is indirect: the heat flux is a boundary condition for the thermal advection–diffusion equation, which couples to the nonlinear Stokes ice flow equations; together they determine the surface ice flow velocity. This multiphysics inverse problem is formulated as a nonlinear least-squares optimization problem with a cost functional that includes the data misfit between surface velocity observations and model predictions. A Tikhonov regularization term is added to render the problem well posed. We derive adjoint-based gradient and Hessian expressions for the resulting partial differential equation (PDE)-constrained optimization problem and propose an inexact Newton method for its solution. As a consequence of the Petrov–Galerkin discretization of the energy equation, we show that discretization and differentiation do not commute; that is, the order in which we discretize the cost functional and differentiate it affects the correctness of the gradient. Using two- and three-dimensional model problems, we study the prospects for and limitations of the inference of the geothermal heat flux field from surface velocity observations. The results show that the reconstruction improves as the noise level in the observations decreases and that short-wavelength variations in the geothermal heat flux are difficult to recover. We analyze the ill-posedness of the inverse problem as a function of the number of observations by examining the spectrum of the Hessian of the cost functional. Motivated by the popularity of operator-split or staggered solvers for forward multiphysics problems – i.e., those that drop two-way coupling terms to yield a one-way coupled forward Jacobian – we study the effect on the inversion of a one-way coupling of the adjoint energy and Stokes equations. Here, we show that taking such a one-way coupled approach for the adjoint equations can lead to an incorrect gradient and premature termination of optimization iterations. This is due to loss of a descent direction stemming from inconsistency of the gradient with the contours of the cost functional. Nevertheless, one may still obtain a reasonable approximate inverse solution particularly if important features of the reconstructed solution emerge early in optimization iterations, before the premature termination.

15 GEOTHERMAL ENERGY↗