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DOE OSTI2014

Cluster of Asphaltene Nanoaggregates by DC Conductivity and Centrifugation

A model of the dominant molecular and stable colloidal structures of asphaltenes has been proposed, the Yen–Mullins model. The formation of clusters of asphaltene nanoaggregates in toluene was reported elsewhere to occur at a concentration of a few grams per liter with a cluster aggregation number of approximately 8. In this work, we measure the DC-conductivity signal of toluene as a function of asphaltene concentration obtaining support for the critical clustering concentration (CCC) of a roughly 1.7 g/L in toluene. In addition, the small change in the Stokes drag at the CCC indicates that the cluster aggregation number is small, less than 10. The temperature variation of the CCC is measured to be small and within error, suggesting that cluster formation is entropically driven. Centrifugation experiments were also performed on asphaltene–toluene solutions at different concentrations. These experiments confirmed that a significant change in asphaltene aggregation occurs in the concentration range of the CCC. The CCC values from centrifugation and DC-conductivity measurements are roughly the same. The centrifugation experiments confirm a cluster size of ~5 nm corroborating the small aggregation number found in the DC-conductivity experiments. These results add to the growing body of literature validating the Yen–Mullins model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Material assembly from collective action of shape-changing polymers

Some animals form transient, responsive and solid-like ensembles through dynamic structural interactions. These ensembles demonstrate emergent responses such as spontaneous self-assembly, which are difficult to achieve in synthetic soft matter. In this work, we use shape-morphing units comprising responsive polymers to create solids that self-assemble, modulate their volume and disassemble on demand. The ensemble is composed of a responsive hydrogel, liquid crystal elastomer or semicrystalline polymer ribbons that reversibly bend or twist. The dispersions of these ribbons mechanically interlock, inducing reversible aggregation. The aggregated liquid crystal elastomer ribbons have a 12-fold increase in the yield stress compared with cooled dispersion and contract by 34% on heating. Ribbon type, concentration and shape dictate the aggregation and govern the global mechanical properties of the solid that forms. Coating liquid crystal elastomer ribbons with a liquid metal begets photoresponsive and electrically conductive aggregates, whereas seeding cells on hydrogel ribbons enables self-assembling three-dimensional scaffolds, providing a versatile platform for the design of dynamic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Fibrillar dimer formation of islet amyloid polypeptides

Amyloid deposits of human islet amyloid polypeptide (hIAPP), a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Coherency-Constrained Spectral Clustering for Power Network Reduction

This paper presents a methodology for reducing the complexity of large-scale power network models using spectral clustering, aggregation of electrical components, and cost function approximation. Two approaches are explored using unconstrained and constrained spectral clustering to determine areas for effective system reduction. Once the system areas are determined, both loads and generators by type are aggregated, and their new cost function is approximated through polynomial curve-fitting or statistical methods. The performance of reduced networks is evaluated in terms of their ability to follow the true daily cost of the original system over a 24-hour period considering a set of several days. Two test systems are taken as test beds. Application of the methodology to a modified version of the IEEE 39-bus system reduces it from 17 generators to a 4-bus system and 9 generators with about 93% of accuracy. Similarly, the IEEE 118-bus system is reduced from 19 generators to a 3-bus system with three aggregated units achieving over 99% of accuracy. These findings address scalability challenges and enhance accuracy for high and mid-loading level conditions, and by aggregating thermal units with similar cost functions.

42 ENGINEERING↗

DOE OSTI2017

Experimental and Theoretical Analysis of Ink Dispersion Stability for Polymer Electrolyte Fuel Cell Applications

The aggregate size in fuel cell catalyst inks depends on the type of dispersion medium, particle concentration, and addition of stabilizing agents. In this work, ink stability and particle size of carbon black and carbon black/Nafion dispersions in four non-aqueous media, viz., methanol, ethanol, isopropanol and ethyl acetate are studied. Based on visual inspection, isopropanol is found to be the best medium for dispersion of carbon black inks. To rationalize this observation, a semi-empirical model based on diffusion-limited aggregation was developed to evaluate the rate of particle aggregation and predict the ink stability time for each dispersion medium. The proposed model supports the experimental observation by qualitatively predicting the same relationship between carbon stability and the dispersion media. The model also showed that the dielectric constant of the dispersion medium and the particle zeta potential are primarily responsible for the ink stability. Particle size for the different inks was determined by dynamic light scattering with and without dilution. Experimental results show that Nafion is a strong stabilizing agent, increasing the ink stability and decreasing the particle size of carbon aggregates. The beneficial effects of Nafion are independent of its concentration and are observed even at Nafion volume fractions of 10 wt%. The interaction energy is found to be a strong function of the surface potential for the dispersion medium with a higher dielectric constant.

25 ENERGY STORAGE↗

DOE OSTI2023

A Sustainable and Environmentally Friendly Concrete for Structural Applications

The purpose of this study is to utilize waste products—precipitated calcium carbonate (PCC) and upcycled recycled concrete aggregate (upcycled RCA or UCA)—in civil works projects. To do so, tests must be performed to determine the engineering properties of the materials in which PCC and UCA are sequestered. PCC is a fine to coarse grain waste product generated during the production of sugar from sugar beets. UCA is produced from demolished and returned concrete by the extraction of primarily calcium and alkalinity. The study also includes the use of both PCC and UCA in the same concrete mix design. The test results on PCC alone show that the optimum content to achieve a minimum 28 MPa (4000 psi) compressive strength is 25% and 30%. The corresponding compressive strength of mixes in which conventional aggregate was replaced by UCA is about 48 MPa (7000 psi) to 55 MPa (8000 psi) at the same water: cement ratio (0.44) by weight. The compressive strength of concrete with 25% to 30% cement replaced by PCC and varying aggregates replaced with UCA ranges from 19.3 to 40 MPa (2800 to 5800 psi). Other tests on PCC and UCA include tensile strength of 2 to 3 MPa (293 to 423 psi) and flexural strength of 1.3 to 1.9 MPa (183 to 279 psi). Analytical techniques such as X-ray diffraction (XRD), energy-dispersive X-ray spectrometry (EDX), and scanning electron microscopy (SEM) were used to identify the constituent elements and chemical compounds present in PCC, including calcium carbonate and silica. Based on the test results, the composition of PCC by weight indicates 45.9% calcium, 39.4% oxygen, and 9.2% carbon. Based on the results of this study, we can expect to reduce carbon emissions in the production of cement and aggregates, as well as utilize waste products in the civil engineering field.

42 ENGINEERING↗

NASA NTRS2017

Retrieval of Microphysical Characteristics of Particles in Atmospheres of Distant Comets from Ground-Based Polarimetry

We summarize unique aperture data on the degree of linear polarization observed for distant comets C/2010 S1, C/2010 R1, C/2011 KP36, C/2012 J1, C/2013 V4, and C/2014 A4 with heliocentric distances exceeding 3 AU. Observations have been carried out at the 6-m telescope of the Special Astrophysical Observatory of the Russian Academy of Sciences (Nizhnij Arkhyz, Russia) during the period from 2011 to 2016. The measured negative polarization proves to be significantly larger in absolute value than what is typically observed for comets close to the Sun. We compare the new observational data with the results of numerical modeling performed with the T-matrix and superposition T-matrix methods. In our computer simulations, we assume the cometary coma to be an optically thin cloud containing particles in the form of spheroids, fractal aggregates composed of spherical monomers, and mixtures of spheroids and aggregate particles. We obtain a good semi-quantitative agreement between all polarimetric data for the observed distant comets and the results of numerical modeling for the following models of the cometary dust: (i) a mixture of submicrometer water-ice oblate spheroids with aggregates composed of submicrometer silicate monomers; and (ii) a mixture of submicrometer water-ice oblate spheroids and aggregates consisting of both silicate and organic monomers. The microphysical parameters of these models are presented and discussed.

Numerical modeling↗

DOE OSTI2014

Pressure solution creep of random packs of spheres

Abstract We performed numerical calculations of compaction in aggregates of spherical grains, using Lehner and Leroy's (2004, hereinafter LL) constitutive model of pressure solution at grain contacts. That model is founded on a local definition of the thermodynamic driving force and leads to a fully coupled formulation of elastic deformation, dissolution, and diffusive transport along the grain boundaries. The initial geometry of the aggregate was generated by random packing of spheres with a small standard deviation of the diameters. During the simulations, isostatic loading was applied. The elastic displacements at the contacts were calculated according to Digby's (1981) nonlinear contact force model, and deformation by dissolution was evaluated using the LL formulation. The aggregate strain and porosity were tracked as a function of time for fixed temperature, applied effective pressure, and grain size. We also monitored values of the average and standard deviation of total load at each contact, the coordination number for packing, and the statistics of the contact dimensions. Because the simulations explicitly exclude processes such as fracturing, plastic flow, and transport owing to surface curvature, they can be used to test the influence of relative changes in the kinetics of dissolution and diffusion processes caused by contact growth and packing rearrangements. We found that the simulated strain data could be empirically fitted by two successive power laws of the form, ε x ∝ t ξ , where ξ was equal to 1 at very early times, but dropped to as low as 0.3 at longer times. The apparent sensitivity of strain rate to stress found in the simulations was much lower than predicted from constitutive laws that assume a single dominant process driven by average macroscopic loads. Likewise, the apparent activation enthalpy obtained from the simulated data was intermediate between that assumed for dissolution and diffusion, and, further, tended to decrease with time. These results are similar to the experimental observations of Visser et al.'s (2012), who used an aggregate geometry and physical conditions closely resembling the present numerical simulations.

Bernabé, Y.↗

DOE OSTI2016

Predicting the mineral composition of dust aerosols: Insights from elemental composition measured at the Izaña Observatory: PREDICTING DUST MINERAL COMPOSITION

Regional variations of dust mineral composition are fundamental to climate impacts but generally neglected in climate models. A challenge for models is that atlases of soil composition are derived from measurements following wet sieving, which destroys the aggregates potentially emitted from the soil. Aggregates are crucial to simulating the observed size distribution of emitted soil particles. We use an extension of brittle fragmentation theory in a global dust model to account for these aggregates. Our method reproduces the size-resolved dust concentration along with the approximately size-invariant fractional abundance of elements like Fe and Al in the decade-long aerosol record from the Izaña Observatory, off the coast of West Africa. By distinguishing between Fe in structural and free forms, we can attribute improved model behavior to aggregation of Fe and Al-rich clay particles. We also demonstrate the importance of size-resolved measurements along with elemental composition analysis to constrain models.

58 GEOSCIENCES↗

DOE OSTI2017

AgHalo: A Facile Fluorogenic Sensor to Detect Drug-Induced Proteome Stress

Drug-induced proteome stress that involves protein aggregation may cause adverse effects and undermine the safety profile of a drug. Safety of drugs is regularly evaluated using cytotoxicity assays that measure cell death. However, these assays provide limited insights into the presence of proteome stress in live cells. A fluorogenic protein sensor is reported to detect drug-induced proteome stress prior to cell death. An aggregation prone Halo-tag mutant (AgHalo) was evolved to sense proteome stress through its aggregation. Detection of such conformational changes was enabled by a fluorogenic ligand that fluoresces upon AgHalo forming soluble aggregates. Using 5 common anticancer drugs, we exemplified detection of differential proteome stress before any cell death was observed. Thus, this sensor can be used to evaluate drug safety in a regime that the current cytotoxicity assays cannot cover and be generally applied to detect proteome stress induced by other toxins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

EISA (Energy Independence and Security Act) compliant ethanol fuel from corn stover in a depot-based decentralized system

Cellulosic biofuels face significant problems of feedstock aggregation and logistics leading to poor economies of scale. The current model is based on relatively small biorefineries using locally-gathered feedstocks. Here, we examine the potential capacity of a hypothetically distributed, depot-based, biorefinery system to produce cellulosic ethanol from corn stover in the United States Midwest. The local depots serve to aggregate, pretreat and densify biomass (via pellets), which are collected, transported, and fed to a few very large, cellulosic ethanol biorefineries. We found that a corn stover-based depot system would help establish one or two very large-scale biorefineries capable of processing about 8-12% of total corn stover available in the United States Midwest. About 55-153 depots could supply the pretreated pellets to each distributed biorefinery leading to an annual production of 1.02 - 2.91 billion liters of cellulosic ethanol. Most of the participating depots would be located in Illinois and Iowa. The ethanol selling price in this depot-based biorefinery system would varys between U$S 0.67 and U$S 0.72 liter-1. The estimated range of GHG savings from cellulosic ethanol in the depot system compared to gasoline was 3.35-4.84 Tg CO2 year-1. In addition of being economically competitive, a distributed, depot-based, biorefinery system could meet the 60% GHG reduction requirement of the U.S. Energy Independence and Security Act (EISA).

Biorefinery, Cellulosic biofuel, Corn stover, Dist↗

DOE OSTI2022

Superoxide Dismutase 1 Folding Stability as a Target for Molecular Tweezers in SOD1-Related Amyotrophic Lateral Sclerosis

Protein misfolding and aggregation are hallmarks of many severe neurodegenerative diseases including Alzheimer's, Parkinson's and Huntington's disease. As a supramolecular ligand that binds to lysine and arginine residues, the molecular tweezer CLR01 was found to modify the aggregation pathway of disease-relevant proteins in vitro and in vivo with beneficial effects on toxicity. However, the molecular mechanisms of how tweezers exert these effects remain mainly unknown, hampering further drug development. Here, we investigate the modulation mechanism of unfolding and aggregation pathways of SOD1, which are involved in amyotrophic lateral sclerosis (ALS), by CLR01. Using a truncated version of the wildtype SOD1 protein, SOD1 bar , we show that CLR01 acts on the first step of the aggregation pathway, the unfolding of the SOD1 monomer. CLR01 increases, by ~10 °C, the melting temperatures of the A4V and G41D SOD1 mutants, which are commonly observed mutations in familial ALS. Molecular dynamics simulations and binding free energy calculations as well as native mass spectrometry and mutational studies allowed us to identify K61 and K92 as binding sites for the tweezers to mediate the stability increase. The data suggest that the modulation of SOD1 conformational stability is a promising target for future developments of supramolecular ligands against neurodegenerative diseases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Probing Conformational Dynamics of Tau Protein by Hydrogen/Deuterium Exchange Mass Spectrometry

Fibrillization of the microtubule-associated protein tau has been recognized as one of the signature pathologies of the nervous system in Alzheimer’s disease, progressive supranuclear palsy, and other tauopathies. The conformational transition of tau in the fibrillization process, tau monomer to soluble aggregates to fibrils in particular, remains unclear. Here we report on the use of hydrogen/deuterium exchange mass spectrometry (HDX-MS) in combination with other biochemical approaches, including Thioflavin S fluorescence measurements, enzyme-linked immunosorbent assay (ELISA), and Western blotting to understand the heparin-induced tau’s fibrillization. HDX-MS studies including anti-tau antibody epitope mapping experiments provided molecular level details of the full-length tau’s conformational dynamics and its regional solvent accessibility upon soluble aggregates formation. The results demonstrate that R3 region in the full-length tau’s microtubule binding repeat region (MTBR) is stabilized in the aggregation process, leaving both N and C terminal regions to be solvent exposed in the soluble aggregates and fibrils. The findings also illustrate the practical utility of orthogonal analytical methodologies for the characterization of protein higher order structure. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Deformation heterogeneity and intragrain lattice misorientation in high strength contrast, dual-phase bridgmanite/periclase

A bridgmanite/periclase aggregate is investigated due to its prevalence in the Earth’s lower mantle and its importance for understanding geodynamic processes. In dual-phase polycrystalline aggregates, both strength contrast between phases and single crystal elastic and plastic anisotropy are known to influence the development of intragrain misorientation, and the evolution of crystallographic texture. In this study, full-field crystal plasticity simulations are performed with a finite element solution method, and applied to an aggregate of a mechanically strong orthorhombic phase with perovskite structure (bridgmanite, MgSiO 3 ), and a relatively weaker cubic phase (periclase, MgO). The relative strengths of the phases are parameterized to elucidate the effect that strength contrast has on texture evolution and single-phase simulations are performed for comparison. Altogether, results indicate that the relative strength between the two phases influences the development of plasticity, and the overall texture evolution. Results are discussed in light of trends related to the evolution of plasticity and misorientation in the aggregate, and their dependence on both the strength contrast between phases as well as the spatial distribution of grains and phases.

36 MATERIALS SCIENCE↗

DOE OSTI2021

How much information on precipitation is contained in satellite infrared imagery?

Satellite infrared (IR) brightness temperature providing information on the characteristics of cloud tops is one of the primary input data used for estimating precipitation from satellites. Thus, the natural questions to ask are: Does IR imagery contain more information about precipitation in some regions more than others? What are the factors that lead to such differences? Should we expect the amount of information provided by IR imagery to change with respect to temporal or spatial aggregation? Comprehensive analysis of the accuracy of satellite-based precipitation estimates obtained from any given algorithm may provide qualitative answers to the above questions. However, such an approach only offers conclusions within the limited context of the algorithm used to obtain precipitation estimates; that is, patterns caused by the inherent information content of IR imagery are inextricable from those induced by assumptions embedded in the precipitation estimation algorithm. Here, we address the abovementioned questions from a different perspective using an information-theoretic measure, free of structural assumptions and general to a wide range of relationships, to characterize the average and seasonal dependence between IR imagery provided by satellite sensors in the spectral range (10.7–11.5 μm) and precipitation rates in the contiguous United States (CONUS) across distinct temporal and spatial scales. We analyze a total of more than 1.3 billion pairs of IR and precipitation observations over CONUS, and we observe interesting patterns. First, we show that there is a strong inverse relationship (ρ = - 0.73) between the information content of IR data and the number of no-rain observations; however, its robustness varies regionally and seasonally with less significant correlation during the warm season. Second, we demonstrate that the intuitive relationship of increasing dependence between IR and precipitation as a result of temporal or spatial aggregation exhibits a diminishing returns behavior. For instance, temporal aggregation from 1 to 3 h increases the dependence approximately 7 times as much as temporal aggregation from 12 to 24 h. Furthermore, we quantitatively examine and re-confirm several statements previously reported in the literature such as the strong association between IR and precipitation in convective storms and the low association in orographic rainfall. Finally, we conclude by illustrating the potential of the analysis in diagnosis of operational algorithms for estimating precipitation from IR brightness temperature. The findings of this study pinpoint spatial domains and time scales at which IR is not an adequate proxy for estimating precipitation. Thus, they can potentially guide the development of operational algorithms that utilize satellite Infrared imagery for estimating, downscaling and data fusion of precipitation. Finally, the analysis presented here opens up the possibility of developing new methodologies for diagnosis of satellite-based precipitation estimation algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Cu(II) promotes amyloid pore formation

The aggregation of α-synuclein is associated with dopamine neuron death in Parkinson's disease. There is controversy in the field over the question of which species of the aggregates, fibrils or protofibrils, are toxic. Moreover, compelling evidence suggested the exposure to heavy metals to be a risk of PD. Nevertheless, the mechanism of metal ions in promoting PD remains unclear. In this research, we investigated the structural basis of Cu(II) induced aggregation of α-synuclein. Using transmission electron microscopy experiments, Cu(II) was found to promote in vitro aggregation of α-synuclein by facilitating annular protofibril formation rather than fibril formation. Furthermore, neuroprotective baicalein disaggregated annular protofibrils accompanied by considerable decrease of β-sheet content. These results strongly support the hypothesis that annular protofibrils are the toxic species, rather than fibrils, thereby inspiring us to search novel therapeutic strategies for the suppression of the toxic annular protofibril formation. - Highlights: • Cu(II) promoted the annular protofibril formation of α-synuclein in vitro. • Cu(II) postponed the in vitro fibrillization of α-synuclein. • Neuroprotective baicalein disaggregated annular protofibrils.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Ceramidase critically affects GPVI-dependent platelet activation and thrombus formation

Highlights: • Neither ceramide synthase nor serine palmitoyltransferase inhibition modifies GPVI-dependent platelet function. • Ceramidase inhibition impairs platelet aggregation, dense granule secretion and in vitro thrombus formation. • Impaired platelet function during ceramidase inhibition could be overcome by exogenous d-sphingosine. Platelet aggregation, dense granule secretion and thrombus formation are dependent on sphingolipids like ceramide and sphingosine as well as sphingosine-1 phosphate. Sphingosine/ceramide metabolism involves ceramide synthases and ceramidases. However, the role of ceramide synthase and ceramidase in the regulation of platelet function remained ill-defined. The present study determined transmission light aggregometry, employed luciferase based ATP release measurements and studied in vitro thrombus formation under high arterial shear rates in order to define the impact of pharmacological inhibition of serine palmitoyltransferase, ceramide synthase and ceramidase on platelet function. As a result, inhibition of ceramidase significantly blunted collagen related peptide (CRP) induced glyocoprotein VI (GPVI)-dependent platelet aggregation, ATP release and thrombus formation on a collagen-coated surface under shear rates of 1700{sup −sec}. Defective platelet aggregation after ceramidase inhibition could partially be overcome by exogenous sphingosine treatment reflecting a pivotal role of ceramidase-derived sphingosine in platelet function. Inhibition of serine palmitoyltransferase and ceramide synthase did not significantly modify GPVI-dependent platelet activation. In conclusion, the present study unraveled ceramidase as a crucial player in sphingosine-induced platelet activation following GPVI-dependent signaling.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

An optimal serum-free defined condition for in vitro culture of kidney organoids

Kidney organoid is an emerging topic of importance for research in kidney development and regeneration. Conventional culture systems for kidney organoids reported thus far use culture media containing serum, which may compromise our understanding and the potential clinical applicability of the organoid system. In our present study, we tested two serum-free culture conditions and compared their suitability for the maintenance and growth of kidney organoids in culture. One of the serum-free culture conditions was the combination of keratinocytes serum free medium (KSFM) with knockout serum replacement (KSR) (KSFM + KSR), and the other was the combination of knockout DMEM/F12 (KD/F12) and KSR (KD/F12 + KSR). With cell aggregates derived from E12.5 mouse embryonic kidneys, we found that KD/F12 + KSR was superior to KSFM + KSR in promoting the growth of the aggregate with expansion of Six2{sup +} nephron progenitor cells (NPC) and elaborated ureteric branching morphogenesis. With KD/F12 + KSR, we found that lower concentrations of KSR at 5–10% were superior to a higher concentration (20%) in promoting the growth of aggregates without affecting the expression levels of NPC marker genes. We also found that NPC in aggregates retained their differentiation potential to develop nephron tubules through mesenchyme-to-epithelial transition (MET), after being maintained in culture under these conditions for up to 7 days. In conclusion, we have identified a defined serum-free culture condition suitable for the maintenance and growth of kidney organoids that retain the differentiation potential to develop nephron structures. This defined serum-free culture condition may serve as a useful platform for further investigation of kidney organoids in vitro.

60 APPLIED LIFE SCIENCES↗