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DOE OSTI2019

Temperature‐Dependent Aggregation Donor Polymers Enable Highly Efficient Sequentially Processed Organic Photovoltaics Without the Need of Orthogonal Solvents

Abstract The conventional method to prepare bulk‐heterojunction organic photovoltaics (OPVs) is a one‐step method from the blend solution of donor and acceptor materials, known as blend‐casting (BC). Recently, an alternative method was demonstrated to achieve high efficiencies (13%) comparable to state‐of‐the‐art BC devices. This two‐step‐coating method, known as “sequential processing,” (SqP) involves sequential deposition of the donor and then the acceptor from two orthogonal solvents. However, the requirement of orthogonal solvents to process the donor and acceptor constrains the choice of materials and processing solvents. In this paper, an improved version of SqP method without the need for using orthogonal solvents is reported. The success is based on donor polymers with strong temperature‐dependent aggregation properties whose solution can be processed at a high temperature, but the resulting film becomes completely insoluble at room temperature, which allows for the processing of overlying acceptors from a wide range of nonorthogonal solvents. With this approach, efficient SqP OPVs is demonstrated based on a range of donor/acceptor materials and processing solvents, and, in every single case, SqP OPVs can outperform their BC counterparts. The results broaden the solvent choices and open a much larger window to optimize the processing parameters of SqP method.

Arunagiri, Lingeswaran↗

DOE OSTI2020

Evaluation of a concerted vs. sequential oxygen activation mechanism in α-ketoglutarate–dependent nonheme ferrous enzymes

Determining the requirements for efficient oxygen (O 2 ) activation is key to understanding how enzymes maintain efficacy and mitigate unproductive, often detrimental reactivity. For the α-ketoglutarate (αKG)–dependent nonheme iron enzymes, both a concerted mechanism (both cofactor and substrate binding prior to reaction with O 2 ) and a sequential mechanism (cofactor binding and reaction with O 2 precede substrate binding) have been proposed. Deacetoxycephalosporin C synthase (DAOCS) is an αKG-dependent nonheme iron enzyme for which both of these mechanisms have been invoked to generate an intermediate that catalyzes oxidative ring expansion of penicillin substrates in cephalosporin biosynthesis. Interestingly, spectroscopy shows that, in contrast to other αKG-dependent enzymes (which are six coordinate when only αKG is bound to the Fe II ), αKG binding to Fe II -DAOCS results in ~45% five-coordinate sites that selectively react with O 2 relative to the remaining six-coordinate sites. However, this reaction produces an Fe III species that does not catalyze productive ring expansion. Alternatively, simultaneous αKG and substrate binding to Fe II -DAOCS produces five-coordinate sites that rapidly react with O 2 to form an Fe IV =O intermediate that then reacts with substrate to produce cephalosporin product. These results demonstrate that the concerted mechanism is operative in DAOCS and by extension, other nonheme iron enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Hydration effects on the electronic properties of eumelanin building blocks

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

RNF8 E3 Ubiquitin Ligase Stimulates Ubc13 E2 Conjugating Activity That Is Essential for DNA Double Strand Break Signaling and BRCA1 Tumor Suppressor Recruitment

DNA double strand break (DSB) responses depend on the sequential actions of the E3 ubiquitin ligases RNF8 and RNF168 plus E2 ubiquitin-conjugating enzyme Ubc13 to specifically generate histone Lys-63-linked ubiquitin chains in DSB signaling. In this paper, we defined the activated RNF8-Ubc13~ubiquitin complex by x-ray crystallography and its functional solution conformations by x-ray scattering, as tested by separation-of-function mutations imaged in cells by immunofluorescence. The collective results show that the RING E3 RNF8 targets E2 Ubc13 to DSB sites and plays a critical role in damage signaling by stimulating polyubiquitination through modulating conformations of ubiquitin covalently linked to the Ubc13 active site. Structure-guided separation-of-function mutations show that the RNF8 E2 stimulating activity is essential for DSB signaling in mammalian cells and is necessary for downstream recruitment of 53BP1 and BRCA1. Chromatin-targeted RNF168 rescues 53BP1 recruitment involved in non-homologous end joining but not BRCA1 recruitment for homologous recombination. Finally, these findings suggest an allosteric approach to targeting the ubiquitin-docking cleft at the E2-E3 interface for possible interventions in cancer and chronic inflammation, and moreover, they establish an independent RNF8 role in BRCA1 recruitment.

53BP1↗

DOE OSTI2026

static-subid: Deterministic subordinate UID/GID assignment for unprivileged containers

static-subid calculates predictable subordinate UID and GID ranges for Linux users based on their UID, ensuring consistent ID mappings across multiple systems. Unlike shadow-utils' sequential allocation (which depends on creation order), static-subid uses a deterministic formula that guarantees the same user UID always receives the same subordinate ID range. Subordinate IDs enable user namespaces for unprivileged container runtimes (Podman, Docker rootless mode, LXC) by mapping container UIDs/GIDs to host subordinate IDs without requiring root privileges.

Riehecky, Pat [Fermi National Accelerator Laborato↗

NASA NTRS1995

Multipurpose Prepregging Machine

Machine designed and built for variety of uses involving coating or impregnating ("prepregging") fibers, tows, yarns, or webs or tapes made of such fibrous materials with thermoplastic or thermosetting resins. Prepreg materials produced used to make matrix/fiber composite materials. Comprises modules operated individually, sequentially, or simultaneously, depending on nature of specific prepreg material and prepregging technique used. Machine incorporates number of safety features.

Johnston, N. J.↗

DOE OSTI2020

Ionization induced dynamic alignment of water

Two-body dissociation resulting from strong-field double ionization of water is investigated. Two distinct features are seen in the alignment of the fragment momenta with respect to the laser polarization. One feature shows alignment of the H–OH axis with the laser polarization, while the other indicates polarization alignment normal to the H–OH axis. By analyzing kinematic differences between the OH + /D + and OD + /H + channels of HOD, these two alignment features are shown to result from dissociation from different states in the dication. Only dissociation from one of these states has an alignment dependence consistent with predictions of sequential strong-field tunneling ionization models. Finally, the alignment dependence of dissociation from the other state can only be explained by dynamic alignment launched by the unbending of the molecule during ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Antimicrobial Properties of Corn Stover Lignin Fractions Derived from Catalytic Transfer Hydrogenolysis in Supercritical Ethanol with a Ru/C Catalyst

Converting lignin to value-added products at high yields provides an avenue for making ethanol biorefineries more profitable while reducing the carbon footprint of products generally derived from petroleum. In this study, corn stover lignin was depolymerized by catalytic transfer hydrogenolysis (CTH) in supercritical ethanol with a Ru/C catalyst. The lignin-derived bio-oil was then sequentially extracted utilizing hexane, petroleum ether, chloroform, and ethyl acetate as solvents in order of less polar to polar, and the subsequent bio-oils were characterized using GPC, GC/MS, and HSQC NMR. In this work, results show that the monomers in the bio-oil fractions contained primarily alkylated phenols, hydrogenated hydroxycinnamic acid derivatives, syringol and guaiacol-type lignins created from reductive cleavages of ether linkages, which were sequentially extracted into groups depending on the solvent polarity. The antimicrobial properties of the bio-oils were screened against Gram-positive (Bacillus subtilis, Lactobacillus amylovorus, and Staphylococcus epidermidis) and Gram-negative (Escherichia coli) bacteria and yeast (Saccharomyces cerevisiae) by examining microbial growth inhibition. Results show that CTH-derived bio-oils inhibited all tested organisms at concentrations less than 3 mg/mL. Total monomer concentration and the presence of specific monomers (i.e., syringyl propane) showed correlations to antimicrobial activity, likely due to cell death or membrane damage. This study provides insights into using sequential extraction to fractionate lignin-derived compounds and correlations between the properties of the extracted compounds and their antimicrobial activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Optimal Linear Responses for Markov Chains and Stochastically Perturbed Dynamical Systems

The linear response of a dynamical system refers to changes to properties of the system when small external perturbations are applied. We consider the little-studied question of selecting an optimal perturbation so as to (i) maximise the linear response of the equilibrium distribution of the system, (ii) maximise the linear response of the expectation of a specified observable, and (iii) maximise the linear response of the rate of convergence of the system to the equilibrium distribution. We also consider the inhomogeneous, sequential, or time-dependent situation where the governing dynamics is not stationary and one wishes to select a sequence of small perturbations so as to maximise the overall linear response at some terminal time. We develop the theory for finite-state Markov chains, provide explicit solutions for some illustrative examples, and numerically apply our theory to stochastically perturbed dynamical systems, where the Markov chain is replaced by a matrix representation of an approximate annealed transfer operator for the random dynamical system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Ellipticity controlled dissociative double ionization of ethane by strong fields

We report the yields of all dissociation channels of ethane dications produced by strong field double ionization were measured. It was found that the branching ratios can be controlled by varying the ellipticity of laser pulses. The CH 3 + formation and H + formation channels show a clear competition, producing the highest and lowest branching ratios at ellipticity of ~0.6, respectively. With the help of theoretical calculations, such a control was attributed to the ellipticity dependent yields of different sequential ionization pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

A Performance Model for Allocating the Parallelism in a Multigrid-in-Time Solver

The traditional way to numerically solve time-dependent problems is to sequentially march through time, solving for one time step and then the next. The parallelism in this approach is limited to the spatial dimension, which is quickly exhausted, causing the gain from using more processors to solve a problem to diminish. One approach to overcome this barrier is to use methods that are parallel in time. These methods have the potential to achieve dramatically better performance compared to time-stepping approaches, but achieving this performance requires carefully choosing the amount of parallelism devoted to space versus the amount devoted to time. Here, we present a performance model that, for a multigrid-in-time solver, makes the decision on when to switch to parallel-in-time and on how much parallelism to devote to space vs. time. In our experiments, the model selects the best parallel configuration in most of our test cases and a configuration close to the best one in all other cases.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Tracking of enzymatic biomass deconstruction by fungal secretomes highlights markers of lignocellulose recalcitrance

Background:Lignocellulose biomass is known as a recalcitrant material towards enzymatic hydrolysis, increasing the process cost in biorefinery. In nature, filamentous fungi naturally degrade lignocellulose, using an arsenal of hydrolytic and oxidative enzymes. Assessment of enzyme hydrolysis efficiency generally relies on the yield of glucose for a given biomass. To better understand the markers governing recalcitrance to enzymatic degradation, there is a need to enlarge the set of parameters followed during deconstruction. Results:Industrially-pretreated biomass feedstocks from wheat straw, miscanthus and poplar were sequentially hydrolysed following two steps. First, standard secretome from Trichoderma reesei was used to maximize cellulose hydrolysis, producing three recalcitrant lignin-enriched solid substrates. Then fungal secretomes from three basidiomycete saprotrophs ( Laetisaria arvalis , Artolenzites elegans and Trametes ljubarskyi ) displaying various hydrolytic and oxidative enzymatic profiles were applied to these recalcitrant substrates, and compared to the T. reesei secretome. As a result, most of the glucose was released after the first hydrolysis step. After the second hydrolysis step, half of the remaining glucose amount was released. Overall, glucose yield after the two sequential hydrolyses was more dependent on the biomass source than on the fungal secretomes enzymatic profile. Solid residues obtained after the two hydrolysis steps were characterized using complementary methodologies. Correlation analysis of several physico-chemical parameters showed that released glucose yield was negatively correlated with lignin content and cellulose crystallinity while positively correlated with xylose content and water sorption. Water sorption appears as a pivotal marker of the recalcitrance as it reflects chemical and structural properties of lignocellulosic biomass. Conclusions:Fungal secretomes applied to highly recalcitrant biomass samples can further extend the release of the remaining glucose. The glucose yield can be correlated to chemical and physical markers, which appear to be independent from the biomass type and secretome. Overall, correlations between these markers reveal how nano-scale properties (polymer content and organization) influence macro-scale properties (particle size and water sorption). Further systematic assessment of these markers during enzymatic degradation will foster the development of novel cocktails to unlock the degradation of lignocellulose biomass.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

Data compression: The end-to-end information systems perspective for NASA space science missions

The unique characteristics of compressed data have important implications to the design of space science data systems, science applications, and data compression techniques. The sequential nature or data dependence between each of the sample values within a block of compressed data introduces an error multiplication or propagation factor which compounds the effects of communication errors. The data communication characteristics of the onboard data acquisition, storage, and telecommunication channels may influence the size of the compressed blocks and the frequency of included re-initialization points. The organization of the compressed data are continually changing depending on the entropy of the input data. This also results in a variable output rate from the instrument which may require buffering to interface with the spacecraft data system. On the ground, there exist key tradeoff issues associated with the distribution and management of the science data products when data compression techniques are applied in order to alleviate the constraints imposed by ground communication bandwidth and data storage capacity.

Tai, Wallace↗

DOE OSTI2018

Precise algorithm to generate random sequential adsorption of hard polygons at saturation

Random sequential adsorption (RSA) is a time-dependent packing process, in which particles of certain shapes are randomly and sequentially placed into an empty space without overlap. In the infinite-time limit, the density approaches a "saturation'' limit. Although this limit has attracted particular research interest, the majority of past studies could only probe this limit by extrapolation. We have previously found an algorithm to reach this limit using finite computational time for spherical particles, and could thus determine the saturation density of spheres with high accuracy. Here in this paper, we generalize this algorithm to generate saturated RSA packings of two-dimensional polygons. We also calculate the saturation density for regular polygons of three to ten sides, and obtain results that are consistent with previous, extrapolation-based studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Labeling sequential data from noisy annotations

Crowdsourcing algorithms often work under the assumption that the data samples are independent. Recent work has shown that data dependence, such as temporal correlations in sequential data, can be leveraged to improve the label quality. Existing methods that exploit this special structure rely on third-order statistics of the annotator outputs to ensure the identifiability of key latent parameters, which are costly to acquire. This work proposes an approach for integrating crowdsourced annotations under the Dawid-Skene/Hidden Markov Model (DS-HMM) for sequential data based on second-order statistics, which naturally enjoys a lower sample complexity. An effective algorithm is proposed to tackle the challenging optimization problem associated with the proposed estimator. Numerical experiments showcase the effectiveness of the data labeling paradigm.

Marrinan, Timothy P.↗

DOE OSTI2025

Active learning path-dependent properties using a cloud-based materials acceleration platform

Solid state materials are central to many modern technologies in which a given material may be exposed to a variety of environments. The material properties often vary with the sequence of environments in an irreversible manner, resulting in a quintessential path-dependency in experimental observables. While sequential learning techniques have been effectively deployed for accelerating learning of state properties of materials, they often use a consistent environment path in all experiments. To elevate such techniques for making optimal decisions in experimental investigations of path-dependent properties, we introduce an iterated expected information gain acquisition function that optimizes over entire experimental trajectories. This approach is implemented within a cloud-based Materials Acceleration Platform architecture utilizing an event-driven stateful broker coupled with remote HELAO (Hierarchical Experimental Laboratory Automation and Orchestration) instances and an AI science manager. The platform's efficacy was demonstrated through a case study optimizing multi-step spectro-electrochemical experiments to identify optically stable potential windows in (Co–Ni–Sb)O z metal oxides. The system successfully integrated AI-driven experiment design, remote laboratory automation, and cloud-based data infrastructure, validating the platform's capability for managing complex, adaptive, path-dependent workflows in materials discovery.

Guevarra, Dan [California Institute of Technology ↗

DOE OSTI2018

Defining lignin nanoparticle properties through tailored lignin reactivity by sequential organosolv fragmentation approach (SOFA)

Sustainable biorefinery heavily depends on the generation of value-added products, particularly from lignin. Despite considerable efforts, the production of fungible lignin bioproducts is still hindered by the poor fractionation and low reactivity of lignin. To address these challenges, the sequential organosolv fragmentation approach (SOFA) using ethanol plus different-stage catalysts was explored to selectively dissolve lignin for producing multiple uniform lignin streams, and to tailor its chemistry and reactivity for fabricating lignin nanoparticles (LNPs) with desired quality features. In a biorefinery concept, the carbohydrate output is taken into consideration. SOFA significantly increased the glucose and xylose yields, suggesting an improved monomer-sugar release. The fractionated lignin was used to fabricate LNPs via self-assembly. Although these LNPs were derived from the same substrate, they exhibited different properties. The effective diameter almost followed the order of stage 1, stage 3, and stage 2 in each SOFA, and the smallest effective diameter was approximately 130 nm from SOFA using ethanol plus sulfuric acid. The polydispersity index and zeta potential were less than 0.08 and –50 mV, respectively, suggesting good uniformity and stability of the LNPs. Lignin characterization results suggested that SOFA using ethanol plus sulfuric acid produced high-molecular-weight lignin, decreased S/G ratio, and β-O-4 and β–β linkage abundance, yet produced the condensed lignin and enhanced its hydrophobicity. More importantly, it exposed more phenolic OH groups and enhanced the stability of LNPs, likely due to the hydrogen bond networks. Together with enriched COOH groups, it promoted the formation of electrical double layers and increased the zeta potential of LNPs. In conclusion, by tailoring the lignin chemistry using SOFA to enhance the self-assembling process, high-quality LNPs of a spherical shape, small effective diameters, and good stability have been fabricated, which represents a sustainable means for upgrading the low-value lignin and thus contributes to the profitability of biorefineries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Phase diagram of the SU(2) Kondo lattice

We examine the SU(2) Kondo Lattice Model, for simple cubic lattices with various magnitudes of the localized spins j and numbers of conduction electrons, nc. For j=1/2, the system undergoes transitions from the paramagnetic to magnetically ordered states. The sequence of low-temperature magnetic states found on increasing n c is symmetric about half-filling and exhibits a preference for commensurate phases over incommensurate phases. On increasing nc from small values, the sequence of magnetic orderings consists of: ferromagnetic phases, planes of ferromagnetically spins which are sequentially twisted by nc-dependent angles, ferromagnetic planes of spins that are aligned antiferromagnetically, antiferromagnetic planes of spins in which the Neel order parameters are twisted through incommensurate angles. Neel order is most stable around half-filling. Magnetic ordered phases are found to be more stable than the Kondo phase for j=1/2, but larger j values may stabilize the Kondo phase. For j=3/2 the sequence of magnetic ordering with increasing nc is the same but, depending on the value of the strength of the Kondo interaction, the Kondo phase may be stabilized in a window 4 ≥ n c ≥ 2. In accordance with Nozieres’s arguments, we find that magnetic ordering is dominant for almost filled and almost empty bands.

36 MATERIALS SCIENCE↗