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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Metabolic Pathway Engineering

Modern microbial and enzyme engineering and their advancement are increasingly dependent on the marriage of a wide range of sophisticated technologies. For students entering the field of biotechnology, the outlook is indeed daunting. Expertise at levels beyond that of simple familiarity will be needed to conduct competitive research. It goes without saying that to be competitive, all new researchers in this field will need basic preparation in molecular biology, biochemistry, and genetics. Further, experience working with concepts and experimental tools in enzyme biochemistry and kinetics, gene editing, computational metabolic pathway modeling, experimental pathway flux analysis, and computational clustering tools to process complex data sets will be vital for success. We speculate that most biotechnology researchers in early career at this time will build teams of collaborators to address these disparate science fields rather than attempt to become experts in one lab.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗
DOE OSTI2019

Search for new particles decaying to a jet and an emerging jet

A search is performed for events consistent with the pair production of a new heavy particle that acts as a mediator between a dark sector and normal matter, and that decays to a light quark and a new fermion called a dark quark. The search is based on data corresponding to an integrated luminosity of 16.1 fb$^{-1}$ from proton-proton collisions at $\sqrt{s} =$ 13 TeV collected by the CMS experiment at the LHC in 2016. The dark quark is charged only under a new quantum-chromodynamics-like force, and forms an "emerging jet" via a parton shower, containing long-lived dark hadrons that give rise to displaced vertices when decaying to standard model hadrons. The data are consistent with the expectation from standard model processes. Limits are set at 95% confidence level excluding dark pion decay lengths between 5 and 225 mm for dark mediators with masses between 400 and 1250 GeV. Decay lengths smaller than 5 mm and greater than 225 mm are also excluded in the lower part of this mass range. The dependence of the limit on the dark pion mass is weak for masses between 1 and 10 GeV. As a result, this analysis is the first dedicated search for the pair production of a new particle that decays to a jet and an emerging jet.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Search for direct top squark pair production in events with one lepton, jets, and missing transverse momentum at 13 TeV with the CMS experiment

A search for direct top squark pair production is presented. The search is based on proton-proton collision data at a center-of-mass energy of 13 TeV recorded by the CMS experiment at the LHC during 2016, 2017, and 2018, corresponding to an integrated luminosity of 137 fb$^{−1}$. The search is carried out using events with a single isolated electron or muon, multiple jets, and large transverse momentum imbalance. The observed data are consistent with the expectations from standard model processes. Exclusions are set in the context of simplified top squark pair production models. Depending on the model, exclusion limits at 95% confidence level for top squark masses up to 1.2 TeV are set for a massless lightest supersymmetric particle, assumed to be the neutralino. For models with top squark masses of 1 TeV, neutralino masses up to 600 GeV are excluded.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for $t$-channel scalar and vector leptoquark exchange in the high-mass dimuon and dielectron spectra in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for t-channel exchange of leptoquarks (LQs) is performed in dimuon and dielectron spectra using proton-proton collision data collected at $\sqrt{s}=13$ TeV with the CMS detector at the CERN LHC. The data correspond to an integrated luminosity of 138 fb −1 . Eight scenarios are considered, in which up or down quarks couple to muons or electrons via a scalar or vector LQ exchange, for dilepton invariant masses above 500 GeV. The LQ masses are probed up to 5 TeV, beyond a regime probed by previous pair-production and single-production searches. The differential distributions of dilepton events are fit to templates that model the nonresonant LQ exchange and various standard model background processes. Limits are set on LQ-fermion coupling strengths for scalar and vector LQ masses in the 1–5 TeV range at 95% confidence level, establishing stringent limits on first- and second-generation LQs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Partitioned exponential methods for coupled multiphysics systems

Multiphysics problems involving two or more coupled physical phenomena are ubiquitous in science and engineering. This work develops a new partitioned exponential approach for the time integration of multiphysics problems. After a possible semi-discretization in space, the class of problems under consideration is modeled by a system of ordinary differential equations where the right-hand side is a summation of two component functions, each corresponding to a given set of physical processes. The partitioned-exponential methods proposed herein evolve each component of the system via an exponential integrator, and information between partitions is exchanged via coupling terms. Here, the traditional approach to constructing exponential methods, based on the variation-of-constants formula, is not directly applicable to partitioned systems. Rather, our approach to developing new partitioned-exponential families is based on a general-structure additive formulation of the schemes. Two method formulations are considered, one based on a linear-nonlinear splitting of the right hand component functions, and another based on approximate Jacobians. The paper develops classical (non-stiff) order conditions theory for partitioned exponential schemes based on particular families of T-trees and B-series theory. Several practical methods of third order are constructed that extend the Rosenbrock-type and EPIRK families of exponential integrators. Several implementation optimizations specific to the application of these methods to reaction-diffusion systems are also discussed. Numerical experiments reveal that the new partitioned-exponential methods can perform better than traditional unpartitioned exponential methods on some problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Survey-wide asteroid discovery with a high-performance computing enabled non-linear digital tracking framework

Modern astronomical surveys detect asteroids by linking together their appearances across multiple images taken over time. This approach faces limitations in detecting faint asteroids and handling the computational complexity of trajectory linking. Here, we present a novel method that adapts “digital tracking” – traditionally used for short-term linear asteroid motion across images – to work with large-scale synoptic surveys such as the Vera Rubin Observatory Legacy Survey of Space and Time (Rubin/LSST). Our approach combines hundreds of sparse observations of individual asteroids across their non-linear orbital paths to enhance detection sensitivity by several magnitudes. To address the computational challenges of processing massive data sets and dense orbital phase spaces, we developed a specialized high-performance computing architecture. We demonstrate the effectiveness of our method through experiments that take advantage of the extensive computational resources at Lawrence Livermore National Laboratory. This work enables the detection of significantly fainter asteroids in existing and future survey data, potentially increasing the observable asteroid population by orders of magnitude across different orbital families, from near-Earth objects (NEOs) to Kuiper belt objects (KBOs).

Asteroid discovery↗
DOE OSTI2020

Accelerating geostatistical modeling using geostatistics-informed machine Learning

Ordinary Kriging (OK) is a popular geostatistical algorithm for spatial interpolation and estimation. The computational complexity of OK changes quadratically and cubically for memory and speed, respectively, given the number of data. Therefore, it is computationally intensive and also challenging to process a large set of data, especially in three-dimensional (3D) cases. This paper develops a geostatistics-informed machine learning (GIML) model to improve the efficiency of OK by reducing the number of points required to be estimated using OK. Specifically, only a very few of the unknown points are estimated by OK to get the weights and estimations, which are used as the training dataset. Moreover, the governing equations of OK are used to guide our proposed machine learning to better reproduce the spatial distributions. Our results show that the proposed GIML can reduce the computational time of OK by at least one order of magnitude. The effectiveness of the GIML is evaluated and compared using a 2D case. Furthermore, we demonstrate its efficiency and robustness by considering a different number of training samples on various 3D simulation grids.

58 GEOSCIENCES↗
DOE OSTI2018

High-order, stable, and conservative boundary schemes for central and compact finite differences

Stable and conservative numerical boundary schemes are constructed such that they do not diminish the overall accuracy of the method for interior schemes of orders 4, 6, and 8 using both explicit (central) and compact finite differences. Previous attempts to develop stable numerical boundary schemes for non-linear problems have resulted in schemes which significantly reduced the global accuracy and/or required some form of artificial dissipation. Thus, the schemes developed in this paper are the first to not require this tradeoff, while also ensuring discrete conservation and allowing for direct boundary condition enforcement. After outlining a general procedure for the construction of conservative boundary schemes of any order, a simple, yet novel, optimization strategy which focuses directly on the compressible Euler equations is presented. Furthermore, the result of this non-linear optimization process is a set of high-order, stable, and conservative numerical boundary schemes which demonstrate excellent stability and convergence properties on an array of linear and non-linear hyperbolic problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method

Fermi orbital descriptors (FODs) play a key role in Fermi-Löwdin orbital self-interaction correction (FLOSIC) calculations used to remove self-interaction from approximate density functionals. Optimal FODs are obtained by minimizing the self-interaction-corrected total energy, and, in this process, identifying initial sets of FODs becomes crucial. Here we propose, implement and test a novel method for automatically initializing FODs, quick-FOD, based on the minimization of an empirical energy expression that involves a Coulomb-like FOD-electron density attraction, an FOD-FOD short-range repulsion, and an exchange-like FOD-density repulsion. Quick-FOD successfully reproduces FOD arrangements in qualitatively good agreement with Lewis theory and with full-fledged FLOSIC calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen↗
DOE OSTI2026

LHCSR1 Functions as a Dimmer Switch for Light Harvesting

In oxygenic photosynthesis, high light leads to a set of photoprotective processes, known as nonphotochemical quenching, that are required for fitness. In moss and algae, the pigment−protein complex, light-harvesting stress-related (LHCSR), is crucial for photoprotection. Acidification of the thylakoid lumen under high light triggers the activation of LHCSR and the conversion of the xanthophyll violaxanthin into zeaxanthin, which is found within LHCSR. These interrelated molecular components combine to turn on a safety valve that dissipates excess energy as heat. Previous studies of detergent-solubilized LHCSR1 found that pH and zeaxanthin regulate distinct quenching sites via the protein conformation. However, protein function in the native membrane environment can be significantly different. In this work, we applied single-molecule fluorescence spectroscopy to LHCSR1 in membrane nanodiscs. The membrane environment enhanced total quenching, regardless of pH or zeaxanthin-binding. pH-dependent quenching was still observed whereas zeaxanthin-dependent quenching was suppressed. Conformational changes also increased in the membrane, establishing that the local environment can change the nature of the equilibrium between light harvesting and photoprotection.

Hoffmann, Madeline P. [Massachusetts Inst. of Tech↗
DOE OSTI2019

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers’ call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young’s modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanism of Ni-Catalyzed Photochemical Halogen Atom-Mediated C(sp 3 )–H Arylation

Within the context of Ni photoredox catalysis, halogen atom photoelimination from Ni has emerged as a fruitful strategy for enabling hydrogen atom transfer (HAT)-mediated C(sp 3 )–H functionalization. Despite the numerous synthetic transformations invoking this paradigm, a unified mechanistic hypothesis that is consistent with experimental findings on the catalytic systems and accounts for halogen radical formation and facile C(sp 2 )–C(sp 3 ) bond formation remains elusive. We employ kinetic analysis, organometallic synthesis, and computational investigations to decipher the mechanism of a prototypical Ni-catalyzed photochemical C(sp 3 )–H arylation reaction. Our findings revise the previous mechanistic proposals, first by examining the relevance of SET and EnT processes from Ni intermediates relevant to the HAT-based arylation reaction. Our investigation highlights the ability for blue light to promote efficient Ni–C(sp 2 ) bond homolysis from cationic Ni III and C(sp 2 )–C(sp 3 ) reductive elimination from bipyridine Ni II complexes. However interesting, the rates and selectivities of these processes do not account for the productive catalytic pathway. Instead, our studies support a mechanism that involves halogen atom evolution from in situ generated Ni II dihalide intermediates, radical capture by a Ni II (aryl)(halide) resting state, and key C–C bond formation from Ni III . Oxidative addition to Ni I , as opposed to Ni 0 , and rapid Ni III /Ni I comproportionation play key roles in this process. Furthermore, the findings presented herein offer fundamental insight into the reactivity of Ni in the broader context of catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High impact of bacterial predation on cyanobacteria in soil biocrusts

Diverse bacteria lead a life as pathogens or predators of other bacteria in many environments. However, their impact on emerging ecological processes in natural settings remains to be assessed. Here we describe a novel type of obligate, intracellular predatory bacterium of widespread distribution that preys on soil cyanobacteria in biocrusts. The predator, Candidatus Cyanoraptor togatus, causes localized, cm-sized epidemics that are visible to the naked eye, obliterates cyanobacterial net primary productivity, and severely impacts crucial biocrust properties like nitrogen cycling, dust trapping and moisture retention. The combined effects of high localized morbidity and areal incidence result in decreases approaching 10% of biocrust productivity at the ecosystem scale. Our findings show that bacterial predation can be an important loss factor shaping not only the structure but also the function of microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

LoTToR: An Algorithm for Missing-Wedge Correction of the Low-Tilt Tomographic 3D Reconstruction of a Single-Molecule Structure

A single-molecule three-dimensional (3D) structure is essential for understanding the thermal vibrations and dynamics as well as the conformational changes during the chemical reaction of macromolecules. Individual-particle electron tomography (IPET) is an approach for obtaining a snap-shot 3D structure of an individual macromolecule particle by aligning the tilt series of electron tomographic (ET) images of a targeted particle through a focused iterative 3D reconstruction method. The method can reduce the influence on the 3D reconstruction from large-scale image distortion and deformation. Due to the mechanical tilt limitation, 3D reconstruction often contains missing-wedge artifacts, presented as elongation and an anisotropic resolution. Here, we report a post-processing method to correct the missing-wedge artifact. This low-tilt tomographic reconstruction (LoTToR) method contains a model-free iteration process under a set of constraints in real and reciprocal spaces. A proof of concept is conducted by using the LoTToR on a phantom, i.e., a simulated 3D reconstruction from a low-tilt series of images, including that within a tilt range of ±15°. The method is validated by using both negative-staining (NS) and cryo-electron tomography (cryo-ET) experimental data. A significantly reduced missing-wedge artifact verifies the capability of LoTToR, suggesting a new tool to support the future study of macromolecular dynamics, fluctuation and chemical activity from the viewpoint of single-molecule 3D structure determination.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Clustering of red sequence galaxies in the fourth data release of the Kilo-Degree Survey

We present a sample of luminous red sequence galaxies as the basis for a study of the large-scale structure in the fourth data release of the Kilo-Degree Survey. The selected galaxies are defined by a red sequence template, in the form of a data-driven model of the colour-magnitude relation conditioned on redshift. In this work, the red sequence template was built using the broad-band optical+near infrared photometry of KiDS-VIKING and the overlapping spectroscopic data sets. The selection process involved estimating the red sequence redshifts, assessing the purity of the sample and estimating the underlying redshift distributions of redshift bins. After performing the selection, we mitigated the impact of survey properties on the observed number density of galaxies by assigning photometric weights to the galaxies. We measured the angular two-point correlation function of the red galaxies in four redshift bins and constrain the large-scale bias of our red sequence sample assuming a fixed ΛCDM cosmology. We find consistent linear biases for two luminosity-threshold samples (‘dense’ and ‘luminous’). We find that our constraints are well characterised by the passive evolution model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Multi-layering of SU-8 exhibits distinct geometrical transitions from circular to planarized profiles

The negative tone photoresist SU-8 permits the creation of micrometer-scale structures by optical lithography. It is also the most used photoresist in soft lithography for the fast-prototyping of microfluidic devices. Despite its importance, the effect of capillary forces on SU-8 multi-layering onto topographical features has not been thoroughly studied. In particular, the profile of the added layer has not been examined in detail. The overlaying process exhibits a set of distinct behaviors, or regimes, depending on the relative thickness of the overlay and the underlying rectangular pattern. We demonstrate how capillary effects control the profile of multi-layer microchannels in a predictable manner. We derive a simple static model to describe the evolution of the overlay as a function of dimensionless geometric parameters. Our study provides a critical understanding of the parameters that govern multi-layer spin coating.

Sauzade, Martin↗