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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Investigating Lignin Aggregation and Interactions with Solvents during γ-Valerolactone (GVL) Pretreatment: A Combined Small Angle Neutron Scattering and Molecular Simulations Study

The strong tendency of lignin to aggregate in solution, coupled with limited understanding of how its molecular structure governs this behavior, hinders its effective utilization in biorefineries. Here, in this study, we investigated the solution behavior of lignin extracted from poplar using γ-valerolactone/water (GVL/H2O, 9:1 wt/wt) through combined small-angle neutron scattering (SANS) and molecular dynamics (MD) simulations. Lignin samples obtained at 100 °C (L100) and 120 °C (L120) differed in β–O–4 content, hydroxyl distribution, and S/G ratio, enabling direct assessment of how molecular composition governs solvation and aggregation. SANS showed that L120 formed rigid and elongated cylindrical aggregates at 25 °C that transitioned to more flexible spheroidal structures by 50 °C and remained stable up to 80 °C, whereas L100 adopted globular aggregates that progressively collapsed with increasing temperature. MD simulations reinforced these observations by showing that S-rich (L120-like) oligomers had larger radii of gyration, stronger solvent coordination driven by methoxy groups, and fewer lignin–lignin contacts. In contrast, G-rich (L100-like) oligomers displayed persistent aggregation and lower solubility. Collectively, these results reveal that increased aromatic methoxylation enhances lignin–solvent interactions and suppresses self-association, whereas reduced methoxylation and higher β–O–4 content promote persistent aggregation into colloid-like structures with restricted solvent penetration into the aggregate interior.

biorefinery pretreatment↗
DOE OSTI2022

Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study

To better understand the effects of solution chemistry on particle aggregation in the complex legacy tank wastes at the Hanford (WA) and Savannah River (SC) sites, we have performed a series of tumbler small- and ultra-small-angle neutron scattering experiments on 20 wt % solid slurries of nanoparticulate aluminum oxyhydroxide (boehmite) with M 1+ nitrates of various concentrations and radii. In this study, the solutes consisted of H, Li, Na, K, and Rb nitrates at 10 –5 , 10 –3 , 10 –1 , 2, and 4 molal (m) concentrations, as well as in pure H 2 O. Synthetic boehmite nanoparticles were used with a size range from ~20 to 30 nm. Tumbler cells were used to keep the solids from settling. Although particles initially form individual rhombohedral platelets, once placed in solution, they quickly form well-bonded stacks, primary aggregates, up to ~1500 Å long, and a second level of aggregates whose concentration and structure vary as a function of cation type and concentration. Aggregation generally increases with increased solute concentration and with cation radius up to a concentration somewhat above 10 –1 m, at which point the trend reverses. Primary aggregates become more rodlike and larger. The Kirkwood-like reversal probably reflects a change from Derjaguin–Landau–Verwey–Overbeek (DLVO)/Debye behavior controlled by surface chemistry to a frustrated Coulombic system controlled by the solution structure. These data suggest that an understanding of the effects of salt concentration and chemistry on nanoparticle aggregate structures provides useful physical insights into the microscopic origin of slurry rheology in the Hanford and Savannah River legacy wastes.

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

Small angle neutron scattering and lipidomic analysis of a native, trimeric PSI-SMALP from a thermophilic cyanobacteria

The use of styrene-maleic acid copolymers (SMAs) to produce membrane protein-containing nanodiscs without the initial detergent isolation has gained significant interest over the last decade. We have previously shown that a Photosystem I SMALP from the thermophilic cyanobacterium, Thermosynechococcus elongatus (PSI-SMALP), has much more rapid energy transfer and charge separation in vitro than detergent isolated PSI complexes. In this study, we have utilized small-angle neutron scattering (SANS) to better understand the geometry of these SMALPs. These techniques allow us to investigate the size and shape of these particles in their fully solvated state. Further, the particle's proteolipid core and detergent shell or copolymer belt can be interrogated separately using contrast variation, a capability unique to SANS. Here we report the dimensions of the Thermosynechococcus elongatus PSI-SMALP containing a PSI trimer. At ~1.5 MDa, PSI-SMALP is the largest SMALP to be isolated; our lipidomic analysis indicates it contains ~1300 lipids/per trimeric particle, >40-fold more than the PSI-DDM particle and > 100 fold more than identified in the 1JB0 crystal structure. Interestingly, the lipid composition to the PSI trimer in the PSI-SMALP differs significantly from bulk thylakoid composition, being enriched ~50 % in the anionic sulfolipid, SQDG. Finally, utilizing the contrast match point for the SMA 1440 copolymer, we also can observe the ~1 nm SMA copolymer belt surrounding this SMALP for the first time, consistent with most models of SMA organization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Structural Reorganization of Noncellulosic Polymers Observed In Situ during Dilute Acid Pretreatment by Small-Angle Neutron Scattering

Production of second-generation bioethanol from lignocellulosic biomass requires pretreatment to open the plant cell wall structure and improve enzyme access. Many different thermochemical pretreatments have been extensively developed and employed, but the exact nature of plant cell wall recalcitrance and the most efficient and economical approach to alter plant cell wall structure via pretreatment still remain elusive. In order to understand the role of noncellulosic switchgrass polymers on the overall efficiency of pretreatment, the structural evolution of the noncellulosic polymers of the plant cell wall were investigated during dilute acid pretreatment (DAP) by employing in-situ small-angle neutron scattering (in-situ SANS). In this study, we observed real-time structural changes not possible to observe by any other technique. To deconvolute the structural evolution of lignin and hemicellulose polymers during DAP, native switchgrass (NATV), and isolated holocellulose (HOLO) and cellulose (CELL) fractions from NATV were studied. Our results show that aggregate particles first appear around 80 °C for NATV and HOLO samples. Further, due to the low temperature and pretreatment severity condition, these particles are likely derived from hemicellulose. The formations of much larger aggregate particles, only observed in the NATV sample, were attributed to lignin. For the HOLO sample, as the temperature and pretreatment severity condition increased, hemicellulose-derived aggregate particle sizes increased, suggesting this process was the nucleation and early stage formation of pseudolignin particles. Consistent with our interpretation of structural evolutions in NATV and HOLO samples, no formation of aggregate particles was observed in CELL samples for the entire duration of the pretreatment. These results suggest that not only lignin but also hemicellulose can form aggregate particles within plant cell walls during pretreatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Wetting mechanism and alteration of nano-sized shale pores: Insights from contrast variation small angle neutron scattering

Wettability of tight shale is crucial for fluid flow and mass transport process in energy geosciences. However, understanding the interfacial chemistry and wetting mechanisms at sub-nano-pore scales remains a formidable challenge. Here, in this study, the Contrast Variation technique of Small Angle Neutron Scattering (CV-SANS) is employed to investigate shale’s interfacial chemistry using reagents that possess a range of different polarities, including water, n-decane, toluene, and dimethyl methanamide. Through five different experimental strategies, we have demonstrated a successful modification of shale wettability, ranging from enhancement, weakening, to reversal. Delving into the mechanisms, we illustrated the crucial role of pre-existing liquid films in these changes, where the uniquely co-existing polar and non-polar functional groups in dimethyl methanamide acted as a conduit for interfacial chemistry adjustments. Furthermore, a solvent immersion led to matrix dilation as well as liberation of residual oil-occupied pores, resulting in altered pore size distributions, with hydrogen bonding playing a significant role in the polar groups. Interestingly, despite shale exhibiting a stronger affinity for oil over water, hydrophilic solvents induced more substantial dilation than lipophilic ones. Collectively, this work elucidates the dynamic change of interfacial chemistry via the configuration of polarity using chemical reagents, and the CV-SANS technique underscores its invaluable utilities in decoding the interfacial wettability traits in nanopore space of shale.

58 GEOSCIENCES↗
DOE OSTI2025

Molar-Mass-Dependent Partitioning of Polyethylene in Nanopores of Model Catalyst Supports from Small-Angle Neutron Scattering

Heterogeneous catalysis offers opportunities to enhance valorization of plastic waste via chemical recycling through control of the upcycled product distributions. Minimizing low-value light hydrocarbons is desired; however, fundamental insights into how to control selectivity are lacking. Here we use contrast variation with small-angle neutron scattering (SANS), model perdeuterated polyethylenes (dPEs), and a model liquid hydrocracking product (tetradecane) to quantify polymer partitioning within mesoporous silica (SBA-15). Polyethylene concentration within the mesopores is increased relative to the bulk solution, and this partitioning increases as the temperature increases. However, this polyethylene partitioning is maximized when the radius of gyration of the polymer chains is comparable to the SBA-15 pore size (10 nm). An increased partitioning at higher temperatures is attributed to entropically driven adsorption of PE within the mesopores. There is no observed preferential partitioning of hexatriacontane (a model oligomer) within the mesopores at the temperatures examined. Furthermore, these results suggest that pore size could promote the selective partitioning of polymer species into the mesopores by size. For plastic upcycling, pore-size-dependent partitioning should increase the probability for the reaction of long polymers over oligomeric and small-molecule polyolefin depolymerization products.

Adsorption↗
DOE OSTI2020

A small-angle neutron scattering study of the physical mechanism that drives the action of a viral fusion peptide

Viruses have evolved a variety of ways for delivering their genetic cargo to a target cell. One mechanism relies on a short sequence from a protein of the virus that is referred to as a fusion peptide. In some cases, the isolated fusion peptide is also capable of causing membranes to fuse. Infection by HIV-1 involves the 23 amino acid N-terminal sequence of its gp41 envelope protein, which is capable of causing membranes to fuse by itself, but the mechanism by which it does so is not fully understood. In this study, a variant of the gp41 fusion peptide that does not strongly promote fusion was studied in the presence of vesicles composed of a mixture of unsaturated lipids and cholesterol by small-angle neutron scattering and circular dichroism spectroscopy to improve the understanding of the mechanism that drives vesicle fusion. The peptide concentration and cholesterol content govern both the peptide conformation and its impact on the bilayer structure. The results indicate that the mechanism that drives vesicle fusion by the peptide is a strong distortion of the bilayer structure by the peptide when it adopts the β-sheet conformation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Ion Atmosphere of Wormlike Micelles Profiled by Contrast Variation Small-Angle Neutron Scattering

Structural studies of wormlike micelles have so far mostly focused on the conformational properties of surfactant aggregates. The diffuse ionic atmosphere, which has a profound influence on various micellization phenomena such as thermodynamic stability and structural polymorphism, remains largely unexplored experimentally. In this report a strategy of contrast variation small-angle neutron scattering for this crucial structural study is outlined. Underlined by a general criterion established for unbiasedly identifying the length scale relevant to charge association from the spectral evolution, our analytical framework can provide a quantitative description of counterion distribution in a mathematically tractable manner. Overall, our method can be conveniently extended to facilitate structural studies of complex multicomponent systems using contrast variation neutron scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Small-angle neutron scattering solution structures of NADPH-dependent sulfite reductase

Sulfite reductase (SiR), a dodecameric complex of flavoprotein reductase subunits (SiRFP) and hemoprotein oxidase subunits (SiRHP), reduces sulfur for biomass incorporation. Electron transfer within SiR requires intra- and inter-subunit interactions that are mediated by the relative position of each protein, governed by flexible domain movements. Using small-angle neutron scattering, we report the first solution structures of SiR heterodimers containing a single copy of each subunit. These structures show how the subunits bind and how both subunit binding and oxidation state impact SiRFP’s conformation. Neutron contrast matching experiments on selectively deuterated heterodimers allow us to define the contribution of each subunit to the solution scattering. SiRHP binding induces a change in the position of SiRFP’s flavodoxin-like domain relative to its ferredoxin-NADP + reductase domain while compacting SiRHP’s N-terminus. Reduction of SiRFP leads to a more open structure relative to its oxidized state, re-positioning SiRFP’s N-terminal flavodoxin-like domain towards the SiRHP binding position. These structures show, for the first time, how both SiRHP binding to, and reduction of, SiRFP positions SiRFP for electron transfer between the subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Analysis of Small-Angle Neutron Scattering from Blends of Charged and Neutral Polymers Based on Rod–Coil Random Phase Approximation

Blends of charged and neutral polymers are of interest due to potential applications in rechargeable batteries. In this study, concentration fluctuations in blends of charged poly[lithium 3-(methacryloyloxy)propylsulfonyl-1-(trifluoromethanesulfonyl)imide] (PLiMTFSI) and neutral poly(ethylene oxide) (PEO) were investigated by small-angle neutron scattering (SANS). The scattering data were analyzed in the framework of the random phase approximation (RPA). Since ion dissociation can lead to stiffening, the charged polymers were approximated as rods, while the neutral polymers were assumed to be random coils. This approach works reasonably well at low weight fractions of charged polymers. For blends with higher weight fractions of the charged polymer, concentration fluctuations were highly suppressed, resulting in q-independent coherent structure factors that are inconsistent with the rod-coil RPA.

Lee, Jaeyong↗
DOE OSTI2024

Structure–performance relationships of lithium-ion battery cathodes revealed by contrast-variation small-angle neutron scattering

Lithium-ion battery cathodes are porous composites of active material, conductive carbon, and polymer binder. Controlling the cathode microstructure is key to achieving high energy density and cycling stability. Current characterization techniques lack the nanoscale resolution over representative volumes necessary to relate cathode microstructure to cycling performance. To address this challenge, we utilize contrast-variation small-angle neutron scattering to quantify the chemical and structural features of cathodes wet by dimethyl carbonate, representing a relevant solvent environment. Using neutron scattering measurements, we identify an expansion in carbon and polymer structures that arises after calendering and wetting with solvent. Further, we deconvolute the carbon and binder phases to obtain the solvent-accessible carbon black surface area, which we correlate to diminished capacity retention driven by electrolyte decomposition on exposed carbon. This technique provides nanoscale insight into composite cathode microstructures and resulting cycling performance, promising future applications to a broad range of porous materials that exist in energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2020

Probing the Core–Shell Organization of Nanoconfined Methane in Cylindrical Silica Pores Using In Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations

Determining the structure of nanoconfined fluids is essential for predicting the fate of these fluids in subsurface geologic formations with nanoporous features and for engineering novel nanoporous materials for storing compressed gases. In this study, we probe the structure of nanoconfined methane at pressures in the range of 15–100 bar using in situ small-angle neutron scattering (SANS) measurements and molecular dynamics (MD) simulations. The structure of methane is probed in MCM-41 and SBA-15 with cylindrical pores and diameters of 3.3 and 6.8 nm, respectively. In situ SANS measurements and MD simulations showed that the confined methane molecules are organized in a core–shell structure, with the shell arising from the adsorption of methane molecules on the silica surface. The shell thicknesses of the adsorbed deuterated methane (CD4) molecules in MCM-41 obtained by SANS measurements are 1.4 ± 0.5, 2.1 ± 0.1, 3.2 ± 0.8, 4.0 ± 0.3, and 6.0 ± 0.7 Å at equilibrated pressures of 15.6, 35.6, 55.5, 73.3, and 95.7 bar, respectively. The shell thicknesses of the adsorbed CD4 layer in SBA-15 pores are 2.7 ± 0.5, 4.3 ± 0.7, 6.6 ± 0.7, 10.2 ± 0.3, and 14.6 ± 0.8 Å at equilibrated pressures of 15.5, 32.7, 52.4, 70, and 99.5 bar, respectively. These experimental results are in close agreement with the results predicted from MD simulations. Adsorption of methane molecules on the silica surfaces is primarily driven by van der Waals interactions between the methane molecules and the hydroxyl groups on the silica surface, while electrostatic interactions play a minor role. In conclusion, the experimental and simulation approaches described in this study provide fundamental insights into the organization of confined gases using methane as a specific example in the context of compressed fluid storage in natural and engineered materials for adaptive energy use.

03 NATURAL GAS↗
DOE OSTI2025

Insights into the copolymerization of metal–organic nanotubes from ligand mixtures using small angle neutron scattering

Metal–organic nanotubes (MONTs) are porous, tunable 1D nanomaterials akin to metal–organic frameworks (MOFs). MONTs are synthesized via metal salts and coordinating ligands akin to MOFs, but crucially they are anisotropic, unlike most MOFs. Recently, MONTs have been shown to form statistically random copolymers; however, their mechanism of growth remains largely unexplored. Full realization of the potential of MONTs necessitates a thorough understanding of the mechanism of MONT growth. Herein, small-angle neutron scattering (SANS) was employed to investigate the copolymerization mechanism of two 1,2,4-ditriazole ligands and to quantify the inclusion of a solvent within the MONT pores. The results show parallelepiped-shaped structures are initially formed, which then aggregate to form larger lamellar structures. Additional experimentation with a deuterated ligand showed that the reactivities of all ligands are approximately equal, causing random ligand distribution within the resulting MONT. Finally, the results quantify the amount of solvent incorporated within the nanostructure pores at different stages of the formation process. These results show that early in the reaction the MONTs contain ca. 45% solvent, and they contain ca. 55% solvent late in the reaction when the MONTs are nearly fully formed.

Haque, Md Ashraful [Univ. of Tennessee, Knoxville,↗
DOE OSTI2022

Determination of the Structures of Lignin Subunits and Nanoparticles in Solution by Small‐Angle Neutron Scattering: Towards Improving Lignin Valorization

Abstract Lignin nanoparticles (LNPs) are usually produced from lignin solution through supersaturation. The structure of the lignin in solution is still poorly understood due to structural variability of isolated lignins. Here, lignins were extracted from different plants to establish a general pattern of their structure in several lignin solvents. Lignin molecules (lignin subunits) and larger aggregates were observed in dimethyl sulfoxide (DMSO), ethylene glycol (EG) and 0.1 N NaOD solutions by small‐angle neutron scattering (SANS). It was proposed that the aggregates were composed of lignin subunits with a higher molecular weight and a higher ratio of the aliphatic to phenolic hydroxyl groups. The size, shape, and compactness are important factors that affect the uses of the LNPs, which were obtained from the SANS data for the first time. A discrepancy in the radius between SANS and DLS was discovered, pointing to a large hydration shell around the LNPs in aqueous solutions. The cytotoxicity of the corncob lignin, kraft lignin, and their LNPs were measured and compared.

Zhang, Xin↗
DOE OSTI2021

Structure and Dispersion of Free and Grafted Polymer in Nanoparticle Organic Hybrid Materials-Based Solutions by Small-Angle Neutron Scattering

Liquid-like Nanoscale Organic Hybrid Materials or NOHMs consisting of polymer grafted nanoparticles have shown great promise in applications, such as electrochemistry and gas separation, due to their enhanced conductivity, tunability, and negligible vapor pressure. Recently, NOHMs are considered to be used as novel electrolytes in Redox Flow Batteries (RFBs). However, to employ NOHMs in redox flow batteries as electrolytes, it is important to understand the conformation and dispersion of NOHMs in the electrochemical milieu. In this work, we report the use of small-angle neutron scattering to probe the structure and dispersion of Jeffamine M2070 polymer grafted to a SiO 2 nanoparticle in an aqueous solution with and without the presence of a supporting electrolyte. Our results indicate that, in the aqueous environment, there exists a large amount of free polymer in the solution that is not grafted to the functionalized nanoparticles. These protonated free polymers, dispersed in the aqueous solvent, may also strongly interact with the grafted polymer layer and greatly affect the neat structure of NOHMs. Thus, there also exist polymers identified as “interacting” polymers to distinguish them from tethered or truly free polymers in the fluid system. The presence of supporting electrolyte shows a greater effect on the structure of NOHMs-based fluid as it not only alters the structure of the free polymer but also hinders the interaction of the polymer with the functionalized nanoparticles. Moreover, the change in the interaction of the Jeffamine M2070 with the functionalized nanoparticles due to the addition of supporting electrolyte has revealed a drastic change in the viscosities of NOHM solutions. Overall, the dispersion of the free polymer, the interaction of the interacting polymer with grafted polymer, and the change in conformation of free polymer and grafted layers with the addition of supporting electrolyte provide valuable insight into the overall scenario of the electrochemical environment of NOHMs. These results can be applied to fine-tune the structure of liquid-like NOHMs and will aid in a better understanding of their performance as potential electrolytes in RFBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Small-angle Neutron Scattering (SANS) Characterization of Clay- and Carbonate-rich Shale at Elevated Pressures

Unconventional oil and gas from shale formations have emerged as some of the fastest growing energy resources in the United States, providing both cleaner energy to consumers and reducing the nation’s reliance on energy imports. To properly harness these important natural resources, the nanopore structure of associated shales must be fully understood, particularly under hydraulic fracturing conditions, where they are exposed to both overburden compressive and hydrostatic fluid pressures. The current study uses small-angle neutron scattering (SANS) to characterize pore structure, including porosity, pore accessibility, and pore size distribution, in the 1–100 nm regime at elevated pressures for mineralogically distinct clay- and carbonate-rich shales from the Permian Basin. Unlike typical porosity measurement techniques, SANS is uniquely capable of characterizing both open and closed porosity, allowing measurement of how pore accessibility changes with pressure and determination of the size range of accessible versus inaccessible pores. The porosity of the clay-rich shale was 7.7%, compared to 0.51% for the carbonate-rich shale. However, only 2.6% of the nanopores in the carbonate-rich shale were inaccessible to water at 8 kPSI (55.1 MPa) compared to 7.8% for the clay-rich shale. Furthermore, our analyses indicated that the closed pores fall within distinct size ranges, likely corresponding with the chemical nature of the pore host material. These results provide valuable insight into the effects of shale petrophysical properties on hydrocarbon extraction from unconventional reservoirs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of soil particles and convective transport on dispersion and aggregation of nanoplastics via small-angle neutron scattering (SANS) and ultra SANS (USANS)

Terrestrial nanoplastics (NPs) pose a serious threat to agricultural food production systems due to the potential harm of soil-born micro- and macroorganisms that promote soil fertility and ability of NPs to adsorb onto and penetrate into vegetables and other crops. Very little is known about the dispersion, fate and transport of NPs in soils. This is because of the challenges of analyzing terrestrial NPs by conventional microscopic techniques due to the low concentrations of NPs and absence of optical transparency in these systems. Herein, we investigate the potential utility of small-angle neutron scattering (SANS) and Ultra SANS (USANS) to probe the agglomeration behavior of NPs prepared from polybutyrate adipate terephthalate, a prominent biodegradable plastic used in agricultural mulching, in the presence of vermiculite, an artificial soil. SANS with the contrast matching technique was used to study the aggregation of NPs co-dispersed with vermiculite in aqueous media. We determined the contrast match point for vermiculite was 66% D 2 O / 33% H 2 O. At this condition, the signal for vermiculite was ~50–100%-fold lower that obtained using neat H 2 O or D 2 O as solvent. According to SANS and USANS, smaller-sized NPs (50 nm) remained dispersed in water and did not undergo size reduction or self-agglomeration, nor formed agglomerates with vermiculite. Larger-sized NPs (300–1000 nm) formed self-agglomerates and agglomerates with vermiculite, demonstrating their significant adhesion with soil. However, employment of convective transport (simulated by ex situ stirring of the slurries prior to SANS and USANS analyses) reduced the self-agglomeration, demonstrating weak NP-NP interactions. Convective transport also led to size reduction of the larger-sized NPs. Therefore, this study demonstrates the potential utility of SANS and USANS with contrast matching technique for investigating behavior of terrestrial NPs in complex soil systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Characterization of volcanic tuff pores pre- and post-underground nuclear detonation using ultra-small and small angle neutron scattering

The ability to accurately model the subsurface transport of radionuclides is fundamental to the remote detection and characterization of underground nuclear explosion (UNE) events. Developing more sophisticated transport models presents a significant opportunity to enhance monitoring capabilities, particularly in the reliable prediction of signature migration. Experimentally determined characterization of geologic materials associated with transport properties is the pertinent base information for such robust model development and calibration. Here, we report results from an unprecedented study demonstrating changes to the pore and fracture network structures in geological materials in response to UNEs over nanometer to micrometer length scales. Volcanic tuffs of five different lithological formations from pre- and post-UNE environments were collected from the Nevada National Security Site. Combined ultra-small and small-angle neutron scattering techniques were used to characterize the tuff pore structure. The results demonstrate measurable differences in the specific surface area and porosity of samples pre- and post-shot from texturally similar lithological formations, indicating that pore properties can serve as a direct physical signature of a UNE. The results also provide experimentally determined transport parameters in support of advanced model development through the integration of gas migration, hydrodynamic simulations, and geologic framework models.

54 ENVIRONMENTAL SCIENCES↗