Structural Formation of Huntingtin Exon 1 Aggregates Probed by Small-Angle Neutron Scattering
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Stanley, Christopher B.↗
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Results for “SANS”
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Investigating the Structural Impact of the Glutamine Repeat in Huntingtin Assembly
Not Available
Perevozchikova, Tatiana↗
Neutron scattering maps the higher-order assembly of NADPH-dependent assimilatory sulfite reductase
Precursor molecules for biomass incorporation must be imported into cells and made available to the molecular machines that build the cell. Sulfur-containing macromolecules require that sulfur be in its S2- oxidation state before assimilation into amino acids, cofactors, and vitamins that are essential to organisms throughout the biosphere. In α-proteobacteria, NADPH-dependent assimilatory sulfite reductase (SiR) performs the final six-electron reduction of sulfur. SiR is a dodecameric oxidoreductase composed of an octameric flavoprotein reductase (SiRFP) and four hemoprotein metalloenzyme oxidases (SiRHPs). SiR performs the electron transfer reduction reaction to produce sulfide from sulfite through coordinated domain movements and subunit interactions without release of partially reduced intermediates. Efforts to understand the electron transfer mechanism responsible for SiR’s efficiency are confounded by structural heterogeneity arising from intrinsically disordered regions throughout its complex, including the flexible linker joining SiRFP’s flavin-binding domains. As a result, high-resolution structures of SiR dodecamer and its subcomplexes are unknown, leaving a gap in the fundamental understanding of how SiR performs this uniquely large-volume electron transfer reaction. In this work, we use deuterium labeling, in vitro reconstitution, analytical ultracentrifugation (AUC), small-angle neutron scattering (SANS), and neutron contrast variation (NCV) to observe the relative subunit positions within SiR’s higher-order assembly. AUC and SANS reveal SiR to be a flexible dodecamer and confirm the mismatched SiRFP and SiRHP subunit stoichiometry. NCV shows that the complex is asymmetric, with SiRHP on the periphery of the complex and the centers of mass between SiRFP and SiRHP components over 100 Å apart. SiRFP undergoes compaction upon assembly into SiR’s dodecamer and SiRHP adopts multiple positions in the complex. The resulting map of SiR’s higher-order structure supports a cis/trans mechanism for electron transfer between domains of reductase subunits as well as between tightly bound or transiently interacting reductase and oxidase subunits.
59 BASIC BIOLOGICAL SCIENCES↗
Changes in lipid bilayer structure caused by the helix-to-sheet transition of an HIV-1 gp41 fusion peptide derivative
HIV-1, like other enveloped viruses, undergoes fusion with the cell membrane to infect it. Viral coat proteins are thought to bind the virus to the membrane and actively fuse the viral and cellular membranes together. The actual molecular mechanism of fusion is challenging to visualize, resulting in the use of model systems. In this paper, the bilayer curvature modifying properties of a synthetic variant of the HIV-1 gp41 fusion peptide with lipid bilayer vesicles composed of a mixture of dimyristoyl phosphatidylcholine (DMPC) and dimyristoyl phosphatidylserine (DMPS) were studied. In 7:3 DMPC:DMPS vesicles made with deuterium-labeled DMPC, the peptide was observed to undergo a concentration-dependent conformational transition between an α-helix and an antiparallel β-sheet. Through the use of small-angle neutron scattering (SANS) and selective deuterium labeling, it was revealed that conformational transition of the peptide is also accompanied by a transition in the structure of the lipid bilayer. In addition to changes in the distribution of the lipid between the leaflets of the vesicle, the SANS data are consistent with two regions having different thicknesses. Finally, of the two different bilayer structures, the one corresponding to the smaller area fraction, being ~8% of the vesicle area, is much thicker than the remainder of the vesicle, which suggests that there are regions of localized negative curvature similar to what takes place at the point of contact between two membranes immediately preceding fusion.
59 BASIC BIOLOGICAL SCIENCES↗
Pore size distribution and accessible pore size distribution in bituminous coals
The porosity and pore size distribution of coals determine many of their properties, from gas release to their behavior on carbonization, and yet most methods of determining pore size distribution can only examine a restricted size range. Even then, only accessible pores can be investigated with these methods. Small-angle neutron scattering (SANS) and ultra small-angle neutron scattering (USANS) are increasingly used to characterize the size distribution of all of the pores non-destructively. Here we have used USANS/SANS to examine 24 well-characterized bituminous and subbituminous coals: three from the eastern US, two from Poland, one from New Zealand and the rest from the Sydney and Bowen Basins in Eastern Australia, and determined the relationships of the scattering intensity corresponding to different pore sizes with other coal properties. The range of pore radii examinable with these techniques is 2.5 nm to 7 {micro}m. We confirm that there is a wide range of pore sizes in coal. The pore size distribution was found to be strongly affected by both rank and type (expressed as either hydrogen or vitrinite content) in the size range 250 nm to 7 {micro}m and 5 to 10 nm, but weakly in intermediate regions. The results suggest that different mechanisms control coal porosity on different scales. Contrast-matching USANS and SANS were also used to determine the size distribution of the fraction of the pores in these coals that are inaccessible to deuterated methane, CD{sub 4}, at ambient temperature. In some coals most of the small ({approx} 10 nm) pores were found to be inaccessible to CD{sub 4} on the time scale of the measurement ({approx} 30 min - 16 h). This inaccessibility suggests that in these coals a considerable fraction of inherent methane may be trapped for extended periods of time, thus reducing the effectiveness of methane release from (or sorption by) these coals. Although the number of small pores was less in higher rank coals, the fraction of total pores that was inaccessible was not rank dependent. In the Australian coals, at the 10 nm to 50 nm size scales the pores in inertinites appeared to be completely accessible to CD{sub 4}, whereas the pores in the vitrinite were about 75% inaccessible. Unlike the results for total porosity that showed no regional effects on relationships between porosity and coal properties, clear regional differences in the relationships between fraction of closed porosity and coal properties were found. The 10 to 50 nm-sized pores of inertinites of the US and Polish coals examined appeared less accessible to methane than those of the inertinites of Australian coals. This difference in pore accessibility in inertinites may explain why empirical relationships between fluidity and coking properties developed using Carboniferous coals do not apply to Australian coals.
01 COAL, LIGNITE, AND PEAT↗
Pore accessibility and trapping of methane in Marcellus shale
Accessibility of pore space in unconventional reservoirs is an important factor influencing both methane storage capacity and the kinetics of methane desorption. The determination of open (accessible) versus closed (inaccessible) porosity is therefore vital for the prediction of gas production potential. This study investigates accessibility of pores to methane in overmature middle Devonian Marcellus shale samples (cut parallel and perpendicular to bedding) using small and ultra-small neutron scattering (SANS and USANS) with contrast matching (CM), supplemented by other complementary techniques, such as mercury injection capillary pressure (MICP) and low pressure gas (N2 and CO2) adsorption. Our results demonstrate that for the samples studied, only about 6 % of pores with diameter 25-500 nm are accessible to methane. The accessibility fraction for pores larger than 500 nm is 35%. For nanopores smaller than 25 nm, pore accessibility could not be quantitatively determined due to increased methane density and condensation effects in confinement. Our observations indicate that methane penetrates the accessible small mesopores and micropores down to at least 1 nm in diameter, and the density of confined deuterated methane (CD4) is 0.68 g/cm3 for pores of diameter 25 nm and gradually increases with the decreased pore size. Moreover, elevated gas pressure causes formation of additional high-density methane nano-clusters. These clusters have a form of slightly anisotropic polydisperse discs oriented along bedding plane, about 1-12 nm in diameter and with average thickness of 3.6 nm. Utilizing samples cut parallel and perpendicular to the bedding, this study also briefly addresses anisotropy of pores. Based on the iso-size intensity ratio R, our SANS and USANS results demonstrate anisotropy in the out-of-bedding direction and suggest that the degree of anisotropy depends on the pore size. Specifically, for pore diameters ~2.5 to 250 nm, the extent of anisotropy is smaller than for pores ~500 nm to 6 µm in diameter. Finally, comparison of pore size distribution results calculated from SANS/USANS to those obtained using MICP shows good agreement at low pressures, but large difference at pressures above 1000 bar. Here, this discrepancy requires further testing; it is possible that the high mercury pressure used in MICP alters the mesopore and micropore structure of shales.
03 NATURAL GAS↗
Deformation of pores in response to uniaxial and hydrostatic stress cycling in Marcellus Shale: Implications for gas recovery
One of the main challenges during gas production from shale reservoirs is low recovery rate. One contributing factor to this outcome is an insufficient understanding of pore systems, especially pore behaviour following changes in reservoir conditions or resulting from gas production practices. Because the pressure in the producing well can be controlled, understanding the effects of pressure variation on the pore size distribution and methane trapping is necessary to help design optimal conditions to improve the gas recovery rate. This work is the first systematic study of sub-millimeter pore deformation in shale caused by uniaxial and hydrostatic stress up to 100 MPa. Overmature samples from the Middle Devonian Marcellus Shale were analyzed using neutron scattering (SANS and USANS) techniques to interpret the response of nanopores to stress cycling of magnitude and duration compatible with the hydraulic fracturing treatments. Experiments reported here are performed at a series of uniaxial pressures up to 100 MPa and at hydrostatic pressures of deuterated methane 0 and 50 MPa. Since at the original depth of the shale samples’ burial of 2184 m the hydrostatic pressure is approximately 27 MPa and the lithostatic pressure is about 55 MPa, the experimental conditions reasonably well simulate the reservoir pressure regime. Our SANS and USANS results show that different pore sizes are affected by uniaxial stress in different ways. Specifically, in the pore size range from 1 nm to 800 nm, a decrease of pore density with pressure is observed, with the most depleted being mesopores of about 100 nm in diameter. The observed decrease is likely related to deformation of kerogen, followed by a loss of pore nano-volume, as well as methane trapped in the micropores. For pores larger than 5 μm, USANS data suggest that the negative trend is reversed at above 74 MPa, and the number density of large macropores may increase with increased stress even above the original value. The increased number of macropores at high pressure may create new interconnected conduits for gas migration, resulting in a better recovery rate. Another important finding of this study is an irreversible rearrangement of pore size distribution taking place after pressure cycling. Furthermore, this irreversible reorganization of pore size distribution should be taken into account during management of well production to maximize recovery rate.
03 NATURAL GAS↗
Probing oil recovery in shale nanopores with small-angle and ultra-small-angle neutron scattering
Increasing oil production from unconventional shale reservoirs is crucial to meet growing energy demands while achieving lower carbon emission than conventional crude oil. Enhanced oil recovery (EOR) has been proposed to improve hydrocarbon recovery rates through the injection of a fluid into the reservoir to facilitate residual oil release from the shale formation. However, economical and sustainable implementation of EOR requires advanced knowledge of fluid behavior in nano-sized pore spaces in shale. In this study, we utilize small-angle neutron scattering (SANS) and ultra-small-angle neutron scattering (USANS) as experimental probes to examine decane removal from a shale nano- to micro-porous matrix, utilizing methane as the injectant. The extent of decane saturation and recovery post-methane pressurization is quantified for clay-rich and carbonate-rich shale samples. A key finding is that extraction of decane by methane on depressurization is related to the methane-decane critical point. Furthermore, we found that although clay-rich shale had a much higher porosity of 5.6%, compared with 1.2% for carbonate-rich shale, decane was more easily removed from the carbonate-rich matrix, leading to similar hydrocarbon yields. These promising results demonstrate the ability of SANS and USANS to provide key insights into oil recovery from nano- to micron-sized pores in shale matrices. Combined with effects of various fractures on fluid behavior in shale, this experimental technique can be used to assess the viability of EOR injectants.
04 OIL SHALES AND TAR SANDS↗
Distribution of rare earth and other critical elements in lignites from the Eocene Jackson Group, Texas
Coal is increasingly evaluated as a source of rare earth elements (REEs) in the United States to address the overreliance on imported REEs. The objective of this study was to assess the distribution of REEs in lignites from selected mining areas in the Texas Gulf Coastal Plain region. Thirty-one archived lignite and rock samples previously collected by the U.S. Geological Survey were analyzed for their rare earth element and critical mineral content. These include samples from one core (5400 and 5500 lignite horizons) and two opencast lignite mines (Gibbons Creek 3500 and 4500 horizons, and San Miguel horizons A to D) in the Eocene Jackson Group of the Texas Gulf of Mexico Coastal Plain. Some lithologies in the Gibbons Creek 3500 and 4500 lignite-bearing sections have high total rare earth, yttrium (Y), and scandium (Sc) (REYSc) values, up to 7800 ppm (ash basis) REYSc. The lignite lithologies show an enrichment in rare earths, [samarium (Sm) through gadolinium (Gd)]. The basal Gibbons Creek 3500 lignite bench shows a heavy rare earth element enrichment pattern resembling that often seen in peats through high volatile A bituminous coals. The 5500 lignite sequence, overlying the latter lignite sections, shows a light rare earth enrichment. The San Miguel lignite benches have heavy rare earth enrichments with a negative europium (Eu) anomaly.
58 GEOSCIENCES↗
Development of city buildings dataset for urban building energy modeling
Urban building energy modeling (UBEM) is becoming a proven tool to support energy efficiency programs for buildings in cities. Development of a city-scale dataset of the existing building stock is a critical step of UBEM to automatically generate energy models of urban buildings and simulate their performance. This study introduces data needs, data standards, and data sources to develop city building datasets for UBEM. First, a literature review of data needs for UBEM was conducted. Then, the capabilities of the current data standards for city building datasets were reviewed. Moreover, the existing public data sources from several pioneer cites were studied to evaluate whether they are adequate to support UBEM. The results show that most cities have adequate public data to support UBEM; however, the data are represented in different formats without standardization, and there is a lack of common keys to make the data mapping easier. Finally, a case study is presented to integrate the diverse data sources from multiple city departments of San Francisco. The data mapping process is introduced and discussed. It is recommended to use the unique building identifiers as the common keys in the data sources to simplify the data mapping process. Furthermore, the integration methods and workflow are applied to other U.S. cities for developing the city-scale datasets of their existing building stock, including San Jose, Los Angeles, and Boston.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Governing in Time: Temporal Capacity and the Feasibility of Energy Transitions
Energy systems function as both technological systems and temporal institutions that shape how societies coordinate, justify, and support collective choices over time. This paper introduces the concept of governance horizons to explain why energy transitions can remain morally supported yet become institutionally weak under increasing pressure. We argue that governability depends on institutions' capacity to synchronize across multiple timeframes - aligning short-term decisions with intermediate coordination and long-term commitments. When this synchronization fails, transitions struggle not because their goals are dismissed, but because governance lacks sufficient time to justify, coordinate, and uphold decisions. Comparative analysis of San Antonio, Texas, and Interior Alaska reveals how energy system pressures generate distinct temporal configurations: San Antonio exhibits governance horizon stretching, where institutions must simultaneously meet near-term reliability demands and long-term transformation goals, while Interior Alaska exhibits horizon compression, where extreme environmental constraints force decision-making into short stabilization cycles. In both contexts, public support for sustainability goals coexists with institutional strain because evaluative judgments are unevenly distributed over time. A temporal configuration analysis is introduced as a diagnostic analytic stance for identifying these patterns. By treating temporal alignment as an explanatory variable rather than a background condition, this approach clarifies how feasibility, sequencing, and legitimacy are shaped by constraints on institutional time. The analysis demonstrates that successful energy transitions depend not only on technological innovation or institutional support, but on governance systems’ ability to sustain credible coordination across multiple time horizons.
Comparative case study↗
Characterization of Tight Gas Reservoir Pore Structure Using USANS/SANS and Gas Adsorption Analysis
Small-angle and ultra-small-angle neutron scattering (SANS and USANS) measurements were performed on samples from the Triassic Montney tight gas reservoir in Western Canada in order to determine the applicability of these techniques for characterizing the full pore size spectrum and to gain insight into the nature of the pore structure and its control on permeability. The subject tight gas reservoir consists of a finely laminated siltstone sequence; extensive cementation and moderate clay content are the primary causes of low permeability. SANS/USANS experiments run at ambient pressure and temperature conditions on lithologically-diverse sub-samples of three core plugs demonstrated that a broad pore size distribution could be interpreted from the data. Two interpretation methods were used to evaluate total porosity, pore size distribution and surface area and the results were compared to independent estimates derived from helium porosimetry (connected porosity) and low-pressure N{sub 2} and CO{sub 2} adsorption (accessible surface area and pore size distribution). The pore structure of the three samples as interpreted from SANS/USANS is fairly uniform, with small differences in the small-pore range (< 2000 {angstrom}), possibly related to differences in degree of cementation, and mineralogy, in particular clay content. Total porosity interpreted from USANS/SANS is similar to (but systematically higher than) helium porosities measured on the whole core plug. Both methods were used to estimate the percentage of open porosity expressed here as a ratio of connected porosity, as established from helium adsorption, to the total porosity, as estimated from SANS/USANS techniques. Open porosity appears to control permeability (determined using pressure and pulse-decay techniques), with the highest permeability sample also having the highest percentage of open porosity. Surface area, as calculated from low-pressure N{sub 2} and CO{sub 2} adsorption, is significantly less than surface area estimates from SANS/USANS, which is due in part to limited accessibility of the gases to all pores. The similarity between N{sub 2} and CO{sub 2}-accessible surface area suggests an absence of microporosity in these samples, which is in agreement with SANS analysis. A core gamma ray profile run on the same core from which the core plug samples were taken correlates to profile permeability measurements run on the slabbed core. This correlation is related to clay content, which possibly controls the percentage of open porosity. Continued study of these effects will prove useful in log-core calibration efforts for tight gas.
03 NATURAL GAS↗
A formation water-based nutrient recipe for potentially increasing methane release from coal in situ
Biogasifying coal to methane represents an environmentally benign way to utilize the abundant and inexpensive coal resource. To increase methane yield from coal, numerous studies have investigated the approach of biostimulation through finding the best nutrient solutions to enhance microbial activities. Toward this end, however, almost all studies have adopted laboratory made medium that is tap water- or deionized and distilled water- based. As a matter of fact, this water is dramatically different from formation water in coal basins. Thus, in order to enhance methane release from coal in situ, this study aimed to design a formation water-based recipe. To accomplish this objective, the chemical and microbial compositions of the formation water collected from the San Juan basin were analyzed first. Equipped with this fundamental knowledge, a screening test was conducted to evaluate nine parameters to identify statistically significant ones affecting methane yield from coal. For those critical parameters, the optimal value for each was determined through response surface methodology. Finally, the predicted results by the models were verified by an experimental study adopting all optimum conditions. Here this study demonstrated that microbes capable of converting coal to methane were present at the San Juan basin and the developed recipe increased methane yield 24.3-fold compared to those without.
01 COAL, LIGNITE, AND PEAT↗
Diagenetic changes in macro- to nano-scale porosity in the St. Peter Sandstone: An (ultra) small angle neutron scattering and backscattered electron imaging analysis
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bio-inspired, mechanical behavior, carbon sequestr↗
Investigation of pre-existing particles in Al 5083 alloys
Pre-existing particles formed in Al 5083 alloys (H131 and H116) have been investigated using scanning transmission electron microscopy(STEM), energy-dispersive X-ray spectroscopy(EDS), atom probe tomography (APT), and small angle neutron scattering (SANS). Three types of pre-existing particles, Al 6 Mn, Mg 2 Si, and α-Al(Mn,Fe)Si, were observed in Al 5083 alloys, and their relative fraction was obtained from EDS results. The average size, number density, and interfacial area of pre-existing particle were calculated using STEM and SANS results. In addition, an extra layer rich in Mg and Si was found on a pre-existing Mg 2 Si particle, and an Al 6 Mn layer was identified on an α-Al(Mn,Fe)Si particle. Thermodynamic calculations were also applied to investigate the possible pre-existing particles formed in the alloys, which can be used to explain the extra layers formed on Mg 2 Si and α-Al(Mn,Fe)Si particles.
36 MATERIALS SCIENCE↗
Core materials development for the fuel cycle R&D program
The Fuel Cycle Research and Development program is investigating methods of burning minor actinides in a transmutation fuel. One of the challenges of achieving this goal is to develop fuels capable of reaching extreme burnup levels (e.g. 40%). To achieve such high burnup levels’ fast reactor core materials (cladding and duct) must be able to withstand very high doses (>300 dpa design goal) while in contact with the coolant and the fuel. Thus, these materials must withstand radiation effects that promote low temperature embrittlement, radiation induced segregation, high temperature helium embrittlement, swelling, accelerated creep, corrosion with the coolant, and chemical interaction with the fuel (FCCI). To develop and qualify materials to a total fluence greater than 200 dpa requires development of advanced alloys and irradiations in fast reactors to test these alloys. Test specimens of ferritic/martensitic alloys (T91/HT-9) previously irradiated in the FFTF reactor up to 210 dpa at a temperature range of 350– 750 °C are presently being tested. This includes analysis of a duct made of HT-9 after irradiation to a total dose of 155 dpa at temperatures from 370 to 510 °C. Compact tension, charpy and tensile specimens have been machined from this duct and mechanical testing as well as SANS and Mossbauer spectroscopy are currently being performed. Initial results from compression testing and Charpy testing reveal a strong increase in yield stress (~400 MPa) and a large increase in DBTT (up to 230 °C) for specimens irradiated at 383 °C to a dose of 28 dpa. Less hardening and a smaller increase in DBTT was observed for specimens irradiated at higher temperatures up to 500 °C. Advanced radiation tolerant materials are also being developed to enable the desired extreme fuel burnup levels. Specifically, coatings are being developed to minimize FCCI, and research is underway to fabricate large heats of radiation tolerant oxide dispersion steels with homogeneous oxide dispersions.
Maloy, S. A.↗
The leucine-rich amelogenin protein (LRAP) is primarily monomeric and unstructured in physiological solution
Amelogenin proteins are critical to the formation of enamel in teeth and may have roles in promoting nucleation, controlling growth, and regulating microstructures of the intricately woven hydroxyapatite (HAP). Leucine-rich amelogenin protein (LRAP) is a 59-residue splice variant of amelogenin and contains the N- and C-terminal charged regions of the full-length protein thought to control crystal growth. Although the quaternary structure of full-length amelogenin in solution has been well studied and can consist of self-assemblies of monomers called nanospheres, the quaternary structure of LRAP is not as well studied. Here, analytical ultracentrifugation sedimentation velocity (SV) and small angle neutron scattering (SANS) were used to study the tertiary and quaternary structure of LRAP over a range of pH values, ionic strengths, and concentrations. SV has advantages over other techniques in accurately quantifying protein speciation in polydisperse solutions. We found that the monomer was the dominant species of phosphorylated LRAP (LRAP(+P)) over a range of solution conditions (pH 2.7 to 4.1, pH 4.5 to 8, 50 mmol/L( mM) to 200 mM NaCl, 0.065 to 2 mg/mL). The monomer was also the dominant species for unphosphorylated LRAP (LRAP(-P)) at pH 7.4 and LRAP(+P) in the presence of 2.5 mM calcium at pH 7.4. LRAP aggregated in a narrow pH range near the isoelectric point (pH 4.1). We conclude that LRAP does not form nanospheres under physiological solution conditions. Both SV and SANS showed that the LRAP monomer has a radius of ~2.0 nm and adopts an extended structure which solution NMR studies show is intrinsically disordered. This work provides new insights into the tertiary and quaternary structure of LRAP and further evidence that the monomeric species is an important functional form of amelogenins
59 BASIC BIOLOGICAL SCIENCES↗