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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 91 records · Page 5

An adaptive granular representative volume element model with an evolutionary periodic boundary for hierarchical multiscale analysis

The hierarchical multiscale analysis normally utilizes a microscopic representative volume element (RVE) model to capture path/history-dependent macroscopic responses instead of using phenomenological constitutive models. However, for problems involving large deformation, the current RVE model used in geomechanics may lose representative properties due to the progressive distortion of the RVE box, unless a proper reinitialization is applied. This work develops an adaptive RVE model in conjunction with an evolutionary periodic boundary (EPB) algorithm for hierarchical multiscale analysis of granular materials undergoing large deformation based on a recent RVE model proposed for coupling molecular dynamics and the material point method. The proposed adaptive RVE model avoids the reinitialization of the RVE box that even undergoes extremely large shear deformation; meanwhile, it accounts for the deformation history of the RVE model and treats the interaction between boundary particles and other image particles in a more efficient way. Numerical examples with extremely large deformation are used to illustrate the adaptive granular RVE model enhanced by the proposed EPB algorithm. Furthermore, some key features of this new methodology are further discussed for clarification.

42 ENGINEERING↗

Synergy between cosmological and laboratory searches in neutrino physics

The intersection of the cosmic and neutrino frontiers is a rich field where much discovery space still remains. Neutrinos play a pivotal role in the hot big bang cosmology, influencing the dynamics of the universe over numerous decades in cosmological history. Recent studies have made tremendous progress in understanding some properties of cosmological neutrinos, primarily their energy density. Upcoming cosmological probes will measure the energy density of relativistic particles with higher precision, but could also start probing other properties of the neutrino spectra. When convolved with results from terrestrial experiments, cosmology can become even more acute at probing new physics related to neutrinos or even Beyond the Standard Model (BSM). Any discordance between laboratory and cosmological data sets may reveal new BSM physics and/or suggest alternative models of cosmology. Here we give examples of the intersection between terrestrial and cosmological probes in the neutrino sector, and briefly discuss the possibilities of what different laboratory experiments may see in conjunction with cosmological observatories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

PRP4 kinase induces actin rearrangement and epithelial-mesenchymal transition through modulation of the actin-binding protein cofilin

Highlights: • PRP4 is involved in pre-mRNA splicing and cell signalling. • PRP4 modulates the actin cytoskeleton of cancer cells via RhoA activity inhibition. • PRP4 induces cofilin dephosphorylation by inhibiting the Rho-ROCK-LIMK-cofilin pathway in HCT116 cells. • Dephosphorylation of cofilin results in F-actin stabilization, re-distribution of cytoplasmic actin, formation of actin stress fibers, and inhibition of cell motility. • PRP4 over-expression induces the expressions of PP1A, which directly or indirectly dephosphorylates cofilin, resulting in actin cytoskeleton rearrangement, downregulation of E-cadherin, and EMT induction. Cofilin activation may be associated with EMT properties, and promotes the progression of human colon cancer. Cell actin cytoskeleton is primarily modulated by Rho family proteins. RhoA regulates several downstream targets, including Rho-associated protein kinase (ROCK), LIM-Kinase (LIMK), and cofilin. Pre-mRNA processing factor 4B (PRP4) modulates the actin cytoskeleton of cancer cells via RhoA activity inhibition. In this study, we discovered that PRP4 over-expression in HCT116 colon cancer cells induces cofilin dephosphorylation by inhibiting the Rho-ROCK-LIMK-cofilin pathway. Two-dimensional gel electrophoresis, and matrix-assisted laser desorption/ionization time-of-flight mass-spectrometry (MALDI-TOF MS) analysis indicated increased expression of protein phosphatase 1A (PP1A) in PRP4-transfected HCT116 cells. The presence of PRP4 increased the expression of PP1A both at the mRNA and protein levels, which possibly activated cofilin through dephosphorylation and subsequently modulated the cell actin cytoskeleton. Furthermore, we found that PRP4 over-expression did not induce cofilin dephosphorylation in the presence of okadaic acid, a potent phosphatase inhibitor. Moreover, we discovered that PRP4 over-expression in HCT116 cells induced dephosphorylation of migration and invasion inhibitory protein (MIIP), and down-regulation of E-cadherin protein levels, which were further restored by the presence of okadaic acid. These findings indicate a possible molecular mechanism of PRP4-induced actin cytoskeleton remodeling and epithelial-mesenchymal transition, and make PRP4 an important target in colon cancer.

60 APPLIED LIFE SCIENCES↗

Neutron stars and the dense matter equation of state

The past two decades have witnessed tremendous progress in understanding the properties of neutron stars, their maximum mass and radii, and the properties of the dense matter in their cores, made possible by electromagnetic observations of neutron stars and the detection of gravitational waves from their mergers. These observations have provided novel constraints on neutron-star structure that are intimately related to the properties of dense neutron-rich matter described by the nuclear equation of state. Nevertheless, constraining the equation of state over the wide range of densities probed by astrophysical observations is still challenging, as the physics involved is broad and the system spans many orders of magnitude in density. Here, theoretical approaches to calculate and model the neutron-star equation of state in various regimes of densities are reviewed, and the related consequent properties of neutron stars are discussed. How the equation of state at low densities can be calculated from nuclear interactions that are constrained and benchmarked by nuclear experiments is described. Neutron-star observations, with a particular emphasis on information provided by gravitational-wave signals and electromagnetic observations, are reviewed. Finally, future challenges and opportunities in the field are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Seasonal trends in leaf-level photosynthetic capacity and water use efficiency in a North American Eastern deciduous forest and their impact on canopy-scale gas exchange

Vegetative transpiration (E) and photosynthetic carbon assimilation (A) are known to be seasonally dynamic, with changes in their ratio determining the marginal water use efficiency (WUE). Despite an understanding that stomata play a mechanistic role in regulating WUE, it is still unclear how stomatal and nonstomatal processes influence change in WUE over the course of the growing season. As a result, limited understanding of the primary physiological drivers of seasonal dynamics of canopy WUE remains one of the largest uncertainties in earth system model projections of carbon and water exchange in temperate deciduous forest ecosystems. Here, we investigated seasonal patterns in leaf-level physiological, hydraulic, and anatomical properties, including the seasonal progress of the stomatal slope parameter (g 1 ; inversely proportional to WUE) and the maximum carboxylation rate (V cmax ). V cmax and g 1 were seasonally variable; however, their patterns were not temporally synchronized. g 1 generally showed an increasing trend until late in the season, while V cmax peaked during the midsummer months. Seasonal progression of V cmax was primarily driven by changes in leaf structural, and anatomical characteristics, while seasonal changes in g 1 were most strongly related to changes in V cmax and leaf hydraulics. Using a seasonally variable V cmax and g 1 to parameterize a canopy-scale gas exchange model increased seasonally aggregated A and E by 3% and 16%, respectively.

54 ENVIRONMENTAL SCIENCES↗

Universal suppression of superfluid weight by non-magnetic disorder in $s$-wave superconductors independent of quantum geometry and band dispersion

Motivated by the experimental progress in controlling the properties of the energy bands in superconductors, significant theoretical efforts have been devoted to study the effect of the quantum geometry and the flatness of the dispersion on the superfluid weight. In conventional superconductors, where the energy bands are wide and the Fermi energy is large, the contribution due to the quantum geometry is negligible, but in the opposite limit of flat-band superconductors the superfluid weight originates purely from the quantum geometry of Bloch wave functions. Here, we study how the energy band dispersion and the quantum geometry affect the disorder-induced suppression of the superfluid weight. In particular, we consider non-magnetic disorder and s-wave superconductivity. Surprisingly, we find that the disorder-dependence of the superfluid weight is universal across a variety of models, and independent of the quantum geometry and the flatness of the dispersion. Our results suggest that a flat-band superconductor is as resilient to disorder as a conventional superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Final progress report for linking ion solvation and lithium battery electrolyte properties

The research objective of this proposal was to provide a detailed analysis of how solvent and anion structure govern the solvation state of Li+ cations in solvent-LiX mixtures and how this, in turn, dictates the electrolyte physicochemical and electrochemical properties which govern (in part) battery performance. Lithium battery electrolytes remain a poorly understood and hardly studied topic relative to the research devoted to battery electrodes. This is due to the fact that it is the electrodes which determine the energy (capacity) of the battery. The electrolyte, however, plays a crucial role in the practical energy density, power, low and/or high temperature performance, lifetime, safety, etc. which is achievable. The development within this project of a "looking glass" into the molecular interactions (i.e., solution structure) in bulk electrolytes through a synergistic experimental approach involving three research thrusts complements work by other researchers to optimize multi-solvent electrolytes and efforts to understand/control the electrode-electrolyte interfaces, thereby enabling the rational design of electrolytes for a wide variety of battery chemistries and applications (electrolytes-on-demand). The three research thrusts pursued include: (1) conduction of an in-depth analysis of the thermal phase behavior of diverse solvent-LiX mixtures, (2) exploration of the ionic association/solvate formation behavior of select LiX salts with a wide variety of solvents, and (3) linking structure to properties-determination of electrolyte physicochemical and electrochemical properties for comparison with the ionic association and phase behavior.

25 ENERGY STORAGE↗

From Fundamental Understanding To Predicting New Nanomaterials For High Capacity Hydrogen/Methane Storage and Carbon Capture

On-board hydrogen/methane storage in fuel cell-powered vehicles is a major component of the national need to achieve energy independence and protect the environment. The main obstacles in hydrogen storage are slow kinetics, poor reversibility and high dehydrogenation temperatures for the chemical hydrides; and very low desorption temperatures/energies for the physisorption materials (MOF’s, porous carbons). Similarly, the current methane storage technologies are mainly based on physisorption in porous materials but the gravimetric and volumetric storage capacities are below the target values. Finally, carbon capture, a critical component of the mitigation of CO 2 emissions from industrial plants, also suffers from similar problems. The solid-absorbers such as MOFs are either not stable against real flue-gas conditions and/or do not have large enough CO 2 capture capacity to be practical and cost effective. In this project, we addressed these challenges using a unique combination of computational, synthetic and experimental methods. The main scope of our research was to achieve fundamental understanding of the chemical and structural interactions governing the storage and release of hydrogen/methane and carbon capture in a wide spectrum of candidate materials. We studied the effect of scaffolding and doping of the candidate materials on their storage and dynamics properties. We reviewed current progress, challenges and prospect in closely related fields of hydrogen/methane storage and carbon capture. For example, for physisorption based storage materials, we show that tap-densities or simply pressing MOFs into pellet forms reduce the uptake capacities by half and therefore packing MOFs is one of the most important challenges going forward. For room temperature hydrogen storage application of MOFs, we argue that MOFs are the most promising scaffold materials for Ammonia-Borane (AB) because of their unique interior active metal-centers for AB binding and well defined and ordered pores. Here the main challenge is to find a chemically stable MOF required for regeneration of the AB-spent fuel. Finally, for carbon capture application of MOFs, we investigate the performance of a number of metal–organic frameworks with particular focus on their behavior at the low pressures commonly used in swing adsorption. This comparison clearly shows that it is the process that determines which MOF is optimal rather than there being one best MOF, though MOFs that possess enhanced binding at open metal sites generally perform better than those with high surface area.

03 NATURAL GAS↗

Two-Dimensional Electronic Spectroscopies for Probing Electronic Structure and Charge Transfer: Applications to Photosystem II

Photosystem II (PSII) is the only known natural enzyme that uses solar energy to split water, making the elucidation of its design principles critical for our fundamental understanding of photosynthesis and for our ability to mimic PSII’s remarkable properties. This report discusses progress towards addressing key open questions about the PSII RC. It describes new spectroscopic methods that were developed to answer these questions, and summarizes the outcomes of applying these methods to study the PSII RC. Using 2D electronic spectroscopy and 2D electronic Stark spectroscopy, models for the PSII RC were tested and refined. Work is ongoing to use the collected data to elucidate the charge separation mechanism in the PSII RC. Coherent dynamics were also observed in the PSII RC for the first time. Through extensive characterization and modeling we have assigned these coherences as vibronic in nature, and believe that they reflect resonances between key vibrational pigment modes and electronic energy gaps that may facilitate charge separation. Work is ongoing to definitively test the functional relevance of electronic-vibrational resonances.

14 SOLAR ENERGY↗

Impact of Elastic Moduli in Tension and Compression in Geomaterials

Predicting the long-term integrity of caprock is essential for determining the viability of carbon sequestration. Accurate prediction requires incorporating knowledge about small-scale, subcritical fracture and how they contribute to developing micro and macro-cracks. Tests such as short rod, notched three-point bending (N3PB), cylinder splitting, double torsion, etc. are used to determine the physical characteristics of material. Unlike other materials such as metals, geomaterials have different moduli in tension than compression. This study compares the effects of separate tension and compression moduli on simulations in Abaqus for the N3PB test. Previous models of N3PB created by Rhinehart et al. and Borowski have struggled to create results that accurately portrayed experimental results. Borowski found that previous models with only one value for Young's modulus improved when two moduli were used though it was difficult to determine regions of tension and compression prior to simulation. This study develops an Abaqus subroutine written in Fortran to dynamically reassign material properties as the simulation progresses and produces simulation results capable of much better replication of experimental data. However, the accuracy of the model heavily depends on accurate determination of the Young's modulus in tension.

36 MATERIALS SCIENCE↗

Impurity Characterization in Device Quality Hot Filament Chemical Vapor Deposition (HFCVD) Grown 3C Silicon Carbide (3C-SiC) (CRADA CRD-17-00684 Final Report)

BASiC-3C needs advanced characterization of material properties to continue making progress towards high quality 3C-SiC. For over 190 growth runs, BASiC 3C has relied almost exclusively on feedback from commercially available metrology such as cross-sectional FESEM, AFM, Raman, XRD and SIMS. This standard feedback loop has enabled BASiC 3C to "rough-in" growth conditions and achieve growth of epitaxial growth over a 4" wafer size, at respectable growth rates. Still, the material quality deduced from X-ray rocking FWMH and APB density must be further improved to be viable for our industry partners. Electron Spin Resonance (EPR) and time-resolved photoluminescence (TRPL) data and interpretation by an experienced scientist is identified as a critical, yet not commercially readily available feedback that would enable further material improvement.

36 MATERIALS SCIENCE↗

Atomically Precise Ultra-High Performance 2D MicroElectronics

Zyvex Labs has created several p-n junction devices with a variety of gaps between the boron and phosphorus electrodes, from 0-7.7 nm, which are now being measured. We have developed a different contacting process based on palladium disilicide rather than aluminium to improve the reliability of the device contacts. Preliminary measurements indicate that these new contacts are successfully contacting the buried dopant layers, which are intact after the overgrowth process. Modelling of the p-n junction properties has made good progress, with the model matching previous published data, and modelling of n-p-n junction devices has begun. This now awaits experimental validation.

47 OTHER INSTRUMENTATION↗

Baseline Graphite Characterization

Baseline Graphite Characterization: Purpose of Baseline, Mechanical Baseline Tests, Physical Properties Tests, Methodology, Baseline progress, Density, Ultimate Tensile Strength, PCEA Ultimate Tensile Strength, Split Disc Tests, Compression Tests, Flexural Tests, and Coefficient of Thermal Expansion.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Synergistic effects of Al, Ga, and In doping on ZnO nanorod arrays grown via citrate-assisted hydrothermal technique for highly efficient and fast scintillator screens

To be used as efficient alpha particle scintillator in the fields of nuclear security, nuclear nonproliferation and high-energy physics, scintillator screens must have high light output and fast decay properties. While there has been a great deal of progress in scintillation efficiency, achieving fast decay time properties are still a challenge. In this work, the near band edge (NBE) UV luminescence and alpha particle induced scintillation properties of vertically aligned densely packed ZnO nanorods (NRs) doped with Al, Ga, and In have been thoroughly investigated. The high crystalline hexagonal wurtzite structure with a strong orientation through the c -axis plane (002) and aspect ratios in the range 13–22 have been observed for all ZnO NRs. Electron paramagnetic resonance (EPR) analysis exhibited paramagnetic signals at g ≈ 1.96 for all ZnO NRs. A cost effective green hydrothermal synthesis technique was employed to grow well-aligned NRs. Using citrate as an additive acting as a strong reducing agent in the solution during the crystal growth, defects on the surface are significantly suppressed, thereby enhancing the NBE UV emission. Significantly higher NBE UV emission was observed from the top surface of ZnO NRs in cathodoluminescence (CL) microscopy. Results show that citrate assisted donor doping of ZnO NRs not only reduces the defect emission and NBE self-absorption, but also induces fast decay time (~ 600–700 ps), which makes ZnO NRs a good candidate for fast alpha particle scintillator screens used in associated particle imaging for time and direction tagging of individual neutrons generated in D–T and D–D neutron generators.

36 MATERIALS SCIENCE↗

Cloud, Aerosol, and Complex Terrain Interactions (CACTI) Preliminary Science Plan

General circulation models and downscaled regional models exhibit persistent biases in deep convective initiation location and timing, cloud top height, stratiform area and precipitation fraction, and anvil coverage. Despite important impacts on the distribution of atmospheric heating, moistening, and momentum, nearly all climate models fail to represent convective organization, while system evolution is not represented at all. Improving representation of convective systems in models requires characterization of their predictability as a function of environmental conditions, and this characterization depends on observing many cases of convective initiation, non-initiation, organization, and non-organization. The Cloud, Aerosol, and Complex Terrain Interactions (CACTI) experiment in the Sierras de Córdoba mountain range of north-central Argentina is designed to improve understanding of cloud life cycle and organization in relation to environmental conditions so that cumulus, microphysics, and aerosol parameterizations in multi-scale models can be improved. The Sierras de Córdoba range has a high frequency of orographic boundary-layer clouds, many reaching congestus depths, many initiating into deep convection, and some organizing into mesoscale systems uniquely observable from a single fixed site. Some systems even grow upscale to become among the deepest, largest, and longest-lived in the world. These systems likely contribute to an observed regional trend of increasing extreme rainfall, and poor prediction of them likely contributes to a warm, dry bias in climate models downstream of the Sierras de Córdoba range in a key agricultural region. Many environmental factors influence the convective lifecycle in this region including orographic, low-level jet, and frontal circulations, surface fluxes, synoptic vertical motions influenced by the Andes, cloud detrainment, and aerosol properties. Local and long-range transport of smoke resulting from biomass burning as well as blowing dust are common in the austral spring, while changes in land surface properties as the wet season progresses impact surface fluxes and boundary layer evolution on daily and seasonal time scales that feed back to cloud and rainfall generation. This range of environmental conditions and cloud properties coupled with a high frequency of events makes this an ideal location for improving our understanding of cloud-environment interactions. The following primary science questions will be addressed through coordinated first ARM Mobile Facility (AMF1), mobile C-band Scanning ARM Precipitation Radar (C-SAPR2), guest instrumentation, and potential ARM Aerial Facility (AAF) Gulfstream-1 (G-1) observations: 1. How are the properties and lifecycles of orographically generated cumulus humulis, mediocris, and congestus clouds affected by environmental kinematics, thermodynamics, aerosols, and surface properties? How do these cloud types alter these environmental conditions? 2. How do environmental kinematics, thermodynamics, and aerosols impact deep convective initiation, upscale growth, and mesoscale organization? How are soil moisture, surface fluxes, and aerosol properties altered by deep convective precipitation events and seasonal accumulation of precipitation? This multi-faceted experiment involves a long term 8.5-month Extended Observing Period (EOP, 15 August, 2018-30 April, 2019) as well as a 6-week Intensive Observation Period (IOP, 1 November-15 December) that will coincide with the international multi-agency RELAMPAGO field campaign.

54 ENVIRONMENTAL SCIENCES↗

Cloud, Aerosol, and Complex Terrain Interactions (CACTI) Science Plan

General circulation models and downscaled regional models exhibit persistent biases in deep convective initiation location and timing, cloud top height, stratiform area and precipitation fraction, and anvil coverage. Despite important impacts on the distribution of atmospheric heating, moistening, and momentum, nearly all climate models fail to represent convective organization, while system evolution is not represented at all. Improving representation of convective systems in models requires characterization of their predictability as a function of environmental conditions, and this characterization depends on observing many cases of convective initiation, non-initiation, organization, and non-organization. The Cloud, Aerosol, and Complex Terrain Interactions (CACTI) experiment in the Sierras de Córdoba mountain range of north-central Argentina is designed to improve understanding of cloud life cycle and organization in relation to environmental conditions so that cumulus, microphysics, and aerosol parameterizations in multiscale models can be improved. The Sierras de Córdoba range has a high frequency of orographic boundary-layer clouds, many reaching congestus depths, many initiating into deep convection, and some organizing into mesoscale systems uniquely observable from a single fixed site. Some systems even grow upscale to become among the deepest, largest, and longest-lived in the world. These systems likely contribute to an observed regional trend of increasing extreme rainfall, and poor prediction of them likely contributes to a warm, dry bias in climate models downstream of the Sierras de Córdoba range in a key agricultural region. Many environmental factors influence the convective life cycle in this region, including orographic, low-level jet, and frontal circulations, surface fluxes, synoptic vertical motions influenced by the Andes, cloud detrainment, and aerosol properties. Local and long-range transport of smoke resulting from biomass burning as well as blowing dust are common in the austral spring, while changes in land surface properties as the wet season progresses impact surface fluxes and boundary-layer evolution on daily and seasonal time scales that feed back to cloud and rainfall generation. This range of environmental conditions and cloud properties coupled with a high frequency of events makes this an ideal location for improving our understanding of cloud-environment interactions. The following primary science questions will be addressed through coordinated first U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Mobile Facility (AMF1), mobile C-band Scanning ARM Precipitation Radar (C-SAPR2), ARM Aerial Facility (AAF) Gulfstream-1 (G-1), and guest instrument observations: How are the properties and life cycles of orographically generated cumulus humulis, mediocris, and congestus clouds affected by environmental kinematics, thermodynamics, aerosols, and surface properties? How do these cloud types alter these environmental conditions? How do environmental kinematics, thermodynamics, and aerosols impact deep convective initiation, upscale growth, and mesoscale organization? How are soil moisture, surface fluxes, and aerosol properties altered by deep convective precipitation events and seasonal accumulation of precipitation? This multi-faceted experiment involves a long-term 7-month extended operational period (EOP, 1 October, 2018–30 April, 2019) as well as a 1.5-month intensive operational period (IOP, 30 October–13 December) that will include G-1 observations coinciding with the international multi-agency Remote Sensing of Electrification, Lightning, and Meso-scale/Micro-scale Processes with Adaptive Ground Observations (RELAMPAGO) field campaign.

Convection, Andes, Argentina, cloud life cycle, cl↗

Modeling Alzheimer’s Disease Progression with Fused Laplacian Sparse Group Lasso

Alzheimer’s disease (AD), the most common type of dementia, not only imposes a huge financial burden on the health care system, but also a psychological and emotional burden on patients and their families. There is furthermore an urgent need to infer trajectories of cognitive performance over time and identify biomarkers predictive of the progression. Here, we introduce the multi-task learning with fused Laplacian sparse group lasso model, which can identify biomarkers closely related to cognitive measures due to its sparsity-inducing property, and model the disease progression with a general weighted (undirected) dependency graphs among the tasks. An efficient alternative directions method of multipliers based optimization algorithm is derived to solve the proposed non-smooth objective formulation. The effectiveness of the presented model is demonstrated by its superior prediction performance over multiple state-of-the-art methods and accurate identification of compact sets of cognition-relevant imaging biomarkers that are consistent with prior medical studies.

59 BASIC BIOLOGICAL SCIENCES↗