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52 records · Page 3Linked to original sources
USGS2024

Improved efficient physics-based computational modeling of regional wave-driven coastal flooding for reef-lined coastlines

Coastal flooding affects low-lying communities worldwide and is expected to increase with climate change, especially along reef-lined coasts, where wave-driven flooding is particularly prevalent. However, current regional modeling approaches are either insufficient or too computationally expensive to accurately assess risks in these complex environments. This study introduces and validates an improved computationally efficient and physics-based approach to compute dynamic wave-driven regional flooding on reef-lined coasts. We coupled a simplified-physics flood model (SFINCS) with a one-dimensional wave transformation model (XBeach-1D). To assess the performance of the proposed approach, we compared its results with results from a fully resolving two-dimensional wave transformation model (XBeach-2D). We applied this approach for a range of storms and sea-level rise scenarios for two contrasting reef-lined coastal geomorphologies: one low relief area and one high relief area. Our findings reveal that SFINCS coupled with XBeach-1D generates flood extents comparable to those produced by XBeach-2D, with a hit rate of 92%. However, this method tends to underpredict the flood extent of weaker, high-frequency storms and overpredict stronger, low-frequency storms. Across scenarios, our approach overpredicted the mean flood water depth, with a positive bias of 7 cm and root mean square difference of 15 cm. Offering approximately 100 times greater computational efficiency than its two-dimensional XBeach counterpart, this flood modeling technique is recommended for wave-driven flood modeling in scenarios with high computational demands, such as modeling numerous scenarios or undertaking detailed regional-scale modeling.

Journal of Marine Science & Engineering↗
USGS2012

Advances in the simulation and automated measurement of well-sorted granular material: 1. Simulation

1. In this, the first of a pair of papers which address the simulation and automated measurement of well-sorted natural granular material, a method is presented for simulation of two-phase (solid, void) assemblages of discrete non-cohesive particles. The purpose is to have a flexible, yet computationally and theoretically simple, suite of tools with well constrained and well known statistical properties, in order to simulate realistic granular material as a discrete element model with realistic size and shape distributions, for a variety of purposes. The stochastic modeling framework is based on three-dimensional tessellations with variable degrees of order in particle-packing arrangement. Examples of sediments with a variety of particle size distributions and spatial variability in grain size are presented. The relationship between particle shape and porosity conforms to published data. The immediate application is testing new algorithms for automated measurements of particle properties (mean and standard deviation of particle sizes, and apparent porosity) from images of natural sediment, as detailed in the second of this pair of papers. The model could also prove useful for simulating specific depositional structures found in natural sediments, the result of physical alterations to packing and grain fabric, using discrete particle flow models. While the principal focus here is on naturally occurring sediment and sedimentary rock, the methods presented might also be useful for simulations of similar granular or cellular material encountered in engineering, industrial and life sciences.

Journal of Geophysical Research F: Earth Surface↗
USGS2003

Automated calibration of a stream solute transport model: Implications for interpretation of biogeochemical parameters

The hydrologic processes of advection, dispersion, and transient storage are the primary physical mechanisms affecting solute transport in streams. The estimation of parameters for a conservative solute transport model is an essential step to characterize transient storage and other physical features that cannot be directly measured, and often is a preliminary step in the study of reactive solutes. Our study used inverse modeling to estimate parameters of the transient storage model OTIS (One dimensional Transport with Inflow and Storage). Observations from a tracer injection experiment performed on Uvas Creek, California, USA, are used to illustrate the application of automated solute transport model calibration to conservative and nonconservative stream solute transport. A computer code for universal inverse modeling (UCODE) is used for the calibrations. Results of this procedure are compared with a previous study that used a trial-and-error parameter estimation approach. The results demonstrated 1) importance of the proper estimation of discharge and lateral inflow within the stream system; 2) that although the fit of the observations is not much better when transient storage is invoked, a more randomly distributed set of residuals resulted (suggesting non-systematic error), indicating that transient storage is occurring; 3) that inclusion of transient storage for a reactive solute (Sr2+) provided a better fit to the observations, highlighting the importance of robust model parameterization; and 4) that applying an automated calibration inverse modeling estimation approach resulted in a comprehensive understanding of the model results and the limitation of input data.

Journal of the North American Benthological Societ↗
USGS2013

A computer model to forecast wetland vegetation changes resulting from restoration and protection in coastal Louisiana

The coastal wetlands of Louisiana are a unique ecosystem that supports a diversity of wildlife as well as a diverse community of commercial interests of both local and national importance. The state of Louisiana has established a 5-year cycle of scientific investigation to provide up-to-date information to guide future legislation and regulation aimed at preserving this critical ecosystem. Here we report on a model that projects changes in plant community distribution and composition in response to environmental conditions. This model is linked to a suite of other models and requires input from those that simulate the hydrology and morphology of coastal Louisiana. Collectively, these models are used to assess how alternative management plans may affect the wetland ecosystem through explicit spatial modeling of the physical and biological processes affected by proposed modifications to the ecosystem. We have also taken the opportunity to advance the state-of-the-art in wetland plant community modeling by using a model that is more species-based in its description of plant communities instead of one based on aggregated community types such as brackish marsh and saline marsh. The resulting model provides an increased level of ecological detail about how wetland communities are expected to respond. In addition, the output from this model provides critical inputs for estimating the effects of management on higher trophic level species though a more complete description of the shifts in habitat.

Louisiana↗
USGS2012

Molecular dynamics simulation of nitric oxide in myoglobin

The infrared (IR) spectroscopy and ligand migration of photodissociated nitric oxide (NO) in and around the active sites in myoglobin (Mb) are investigated. A distributed multipolar model for open-shell systems is developed and used, which allows one to realistically describe the charge distribution around the diatomic probe molecule. The IR spectra were computed from the trajectories for two conformational substates at various temperatures. The lines are narrow (width of 3–7 cm –1 at 20–100 K), in agreement with the experimental observations where they have widths of 4–5 cm –1 at 4 K. It is found that within one conformational substate (B or C) the splitting of the spectrum can be correctly described compared with recent experiments. Similar to photodissociated CO in Mb, additional substates exist for NO in Mb, which are separated by barriers below 1 kcal/mol. Contrary to full quantum mechanical calculations, however, the force field and mixed QM/MM simulations do not correctly describe the relative shifts between the B- and C-states relative to gas-phase NO. Free energy simulations establish that NO preferably localizes in the distal site and the barrier for migration to the neighboring Xe4 pocket is Δ G B→C = 1.7–2.0 kcal/mol. The reverse barrier is Δ G B←C = 0.7 kcal/mol, which agrees well with the experimental value of 0.7 kcal/mol, estimated from kinetic data.

Journal of Physical Chemistry↗
USGS2020

SPEAR: The next generation GFDL modeling system for seasonal to multidecadal prediction and projection

We document the development and simulation characteristics of the next generation modeling system for seasonal to decadal prediction and projection at the Geophysical Fluid Dynamics Laboratory (GFDL). SPEAR ( S eamless System for P rediction and EA rth System R esearch) is built from component models recently developed at GFDL—the AM4 atmosphere model, MOM6 ocean code, LM4 land model, and SIS2 sea ice model. The SPEAR models are specifically designed with attributes needed for a prediction model for seasonal to decadal time scales, including the ability to run large ensembles of simulations with available computational resources. For computational speed SPEAR uses a coarse ocean resolution of approximately 1.0° (with tropical refinement). SPEAR can use differing atmospheric horizontal resolutions ranging from 1° to 0.25°. The higher atmospheric resolution facilitates improved simulation of regional climate and extremes. SPEAR is built from the same components as the GFDL CM4 and ESM4 models but with design choices geared toward seasonal to multidecadal physical climate prediction and projection. We document simulation characteristics for the time mean climate, aspects of internal variability, and the response to both idealized and realistic radiative forcing change. We describe in greater detail one focus of the model development process that was motivated by the importance of the Southern Ocean to the global climate system. We present sensitivity tests that document the influence of the Antarctic surface heat budget on Southern Ocean ventilation and deep global ocean circulation. These findings were also useful in the development processes for the GFDL CM4 and ESM4 models.

Journal of Advances in Modeling Earth Systems↗
USGS2026

The USGS Rotating X-ray Computed Tomography (RXCT) Coral-Core Archive: Scope, access, and standardization

We announce the U.S. Geological Survey (USGS) Rotating X-ray Computed Tomography (RXCT) Coral-Core Archive, a digital resource derived from ~400 coral reef cores curated at the USGS Pacific and St. Petersburg Coastal and Marine Science Centers. The archive de-livers calibrated 3-D image volumes that enable reproducible values of skeletal density, linear extension, and calcification from decadal-to-centennials scale records of coral growth and bioerosion. Cross-study comparability within the archive is supported by a unified RXCT workflow that minimizes imaging artifacts. This includes rejecting im-age-intensity–density regressions with r² < 0.95, back-calculating standard densities to verify a ±10% target precision, and confirming that band-averaged density values fall within published species- and site-specific ranges. Given global coral-reef decline and the rarity of physical archives, we release data under FAIR (Findable, Accessible, Interopera-ble, Reusable) principles. Calibrated imagery and scan metadata are distributed through CoralCache/CoralCT for analysis (DeCarlo et al., 2025), while core locations and collection metadata are published through the USGS Geologic Core and Sample Database (DOI: 10.5066/F7319TR3) with links to CT slice imagery in a USGS ScienceBase repository (DOI: 10.5066/P139Y9H4). This archive provides a powerful dataset for evaluating environ-mental controls on coral growth, establishing restoration baselines, and improving coastal-hazard assessments in the face of global coral-reef declines.

American Somoa, Guam, Florida, Hawaii, U.S. Virgin↗
USGS2018

Projected 21st century coastal flooding in the Southern California Bight. Part 2: Tools for assessing climate change-driven coastal hazards and socio-economic impacts

This paper is the second of two that describes the Coastal Storm Modeling System (CoSMoS) approach for quantifying physical hazards and socio-economic hazard exposure in coastal zones affected by sea-level rise and changing coastal storms. The modelling approach, presented in Part 1, downscales atmospheric global-scale projections to local scale coastal flood impacts by deterministically computing the combined hazards of sea-level rise, waves, storm surges, astronomic tides, fluvial discharges, and changes in shoreline positions. The method is demonstrated through an application to Southern California, United States, where the shoreline is a mix of bluffs, beaches, highly managed coastal communities, and infrastructure of high economic value. Results show that inclusion of 100-year projected coastal storms will increase flooding by 9–350% (an additional average 53.0 ± 16.0 km 2 ) in addition to a 25–500 cm sea-level rise. The greater flooding extents translate to a 55–110% increase in residential impact and a 40–90% increase in building replacement costs. To communicate hazards and ranges in socio-economic exposures to these hazards, a set of tools were collaboratively designed and tested with stakeholders and policy makers; these tools consist of two web-based mapping and analytic applications as well as virtual reality visualizations. To reach a larger audience and enhance usability of the data, outreach and engagement included workshop-style trainings for targeted end-users and innovative applications of the virtual reality visualizations.

California↗
USGS2012

Influence of welded boundaries in anelastic media on energy flow, and characteristics of P, S-I, and S-II waves: Observational evidence for inhomogeneous body waves in low-loss solids

A general computer code, developed to calculate anelastic reflection-refraction coefficients, energy flow, and the physical characteristics for general P , S -I, and S -II waves, quantitatively describes physical characteristics for wave fields in anelastic media that do not exist in elastic media. Consideration of wave fields incident on boundaries between anelastic media shows that scattered wave fields experience reductions in phase and energy speeds, increases in maximum attenuation and Q −1 , and directions of maximum energy flow distinct from phase propagation. Each of these changes in physical characteristics are shown to vary with angle of incidence. Finite relaxation times for anelastic media result in energy flow due to interaction of superimposed radiation fields and contribute to energy flow across anelastic boundaries for all angles of incidence. Agreement of theoretical and numerical results with laboratory measurements argues for the validity of the theoretical and numerical formulations incorporating inhomogeneous wave fields. The agreement attests to the applicability of the model and helps confirm the existence of inhomogeneous body waves and their associated set of distinct physical characteristics in the earth. The existence of such body waves in layered, low-loss anelastic solids implies the need to reformulate some seismological models of the earth. The exact anelastic formulation for a liquid-solid interface with no low-loss approximations predicts the existence of a range of angles of incidence or an anelastic Rayleigh window, through which significant amounts of energy are transmitted across the boundary. The window accounts for the discrepancy apparent between measured reflection data presented in early textbooks and predictions based on classical elasticity theory. Characteristics of the anelastic Rayleigh window are expected to be evident in certain sets of wide-angle, ocean-bottom reflection data and to be useful in estimating Q −1 for some ocean bottom reflectors.

Journal of Geophysical Research B: Solid Earth↗
USGS1996

Geomagnetic storms, the Dst ring-current myth and lognormal distributions

The definition of geomagnetic storms dates back to the turn of the century when researchers recognized the unique shape of the H-component field change upon averaging storms recorded at low latitude observatories. A generally accepted modeling of the storm field sources as a magnetospheric ring current was settled about 30 years ago at the start of space exploration and the discovery of the Van Allen belt of particles encircling the Earth. The Dst global 'ring-current' index of geomagnetic disturbances, formulated in that period, is still taken to be the definitive representation for geomagnetic storms. Dst indices, or data from many world observatories processed in a fashion paralleling the index, are used widely by researchers relying on the assumption of such a magnetospheric current-ring depiction. Recent in situ measurements by satellites passing through the ring-current region and computations with disturbed magnetosphere models show that the Dst storm is not solely a main-phase to decay-phase, growth to disintegration, of a massive current encircling the Earth. Although a ring current certainly exists during a storm, there are many other field contributions at the middle-and low-latitude observatories that are summed to show the 'storm' characteristic behavior in Dst at these observatories. One characteristic of the storm field form at middle and low latitudes is that Dst exhibits a lognormal distribution shape when plotted as the hourly value amplitude in each time range. Such distributions, common in nature, arise when there are many contributors to a measurement or when the measurement is a result of a connected series of statistical processes. The amplitude-time displays of Dst are thought to occur because the many time-series processes that are added to form Dst all have their own characteristic distribution in time. By transforming the Dst time display into the equivalent normal distribution, it is shown that a storm recovery can be predicted with remarkable accuracy from measurements made during the Dst growth phase. In the lognormal formulation, the mean, standard deviation and field count within standard deviation limits become definitive Dst storm parameters.

Journal of Atmospheric and Terrestrial Physics↗
USGS2006

The changing shapes of active volcanoes: History, evolution, and future challenges for volcano geodesy

At the very heart of volcanology lies the search for the 'plumbing systems' that form the inner workings of Earth’s active volcanoes. By their very nature, however, the magmatic reservoirs and conduits that underlie these active volcanic systems are elusive; mostly they are observable only through circumstantial evidence, using indirect, and often ambiguous, surficial measurements. Of course, we can infer much about these systems from geologic investigation of materials brought to the surface by eruptions and of the exposed roots of ancient volcanoes. But how can we study the magmatic processes that are occurring beneath Earth’s active volcanoes? What are the geometry, scale, physical, and chemical characteristics of magma reservoirs? Can we infer the dynamics of magma transport? Can we use this information to better forecast the future behavior of volcanoes? These questions comprise some of the most fundamental, recurring themes of modern research in volcanology. The field of volcano geodesy is uniquely situated to provide critical observational constraints on these problems. For the past decade, armed with a new array of technological innovations, equipped with powerful computers, and prepared with new analytical tools, volcano geodesists have been poised to make significant advances in our fundamental understanding of the behavior of active volcanic systems. The purpose of this volume is to highlight some of these recent advances, particularly in the collection and interpretation of geodetic data from actively deforming volcanoes. The 18 papers that follow report on new geodetic data that offer valuable insights into eruptive activity and magma transport; they present new models and modeling strategies that have the potential to greatly increase understanding of magmatic, hydrothermal, and volcano-tectonic processes; and they describe innovative techniques for collecting geodetic measurements from remote, poorly accessible, or hazardous volcanoes. To provide a proper context for these studies, we offer a short review of the evolution of volcano geodesy, as well as a case study that highlights recent advances in the field by comparing the geodetic response to recent eruptive episodes at Mount St. Helens. Finally, we point out a few areas that continue to challenge the volcano geodesy community, some of which are addressed by the papers that follow and which undoubtedly will be the focus of future research for years to come.

Journal of Volcanology and Geothermal Research↗
USGS2024

Using open-science workflow tools to produce SCEC CyberShake physics-based probabilistic seismic hazard models

The Statewide (formerly Southern) California Earthquake Center (SCEC) conducts multidisciplinary earthquake system science research that aims to develop predictive models of earthquake processes, and to produce accurate seismic hazard information that can improve societal preparedness and resiliency to earthquake hazards. As part of this program, SCEC has developed the CyberShake platform, which calculates physics-based probabilistic seismic hazard analysis (PSHA) models for regions with high-quality seismic velocity and fault models. The CyberShake platform implements a sophisticated computational workflow that includes over 15 individual codes written by 6 developers. These codes are heterogeneous, ranging from short-running high-throughput serial CPU codes to large, long-running, parallel GPU codes. Additionally, CyberShake simulation campaigns are computationally extensive, typically producing tens of terabytes of meaningful scientific data and metadata over several months of around-the-clock execution on leadership-class supercomputers. To meet the needs of the CyberShake platform, we have developed an extreme-scale workflow stack, including the Pegasus Workflow Management System, HTCondor, Globus, and custom tools. We present this workflow software stack and identify how the CyberShake platform and supporting tools enable us to meet a variety of challenges that come with large-scale simulations, such as automated remote job submission, data management, and verification and validation. This platform enabled us to perform our most recent simulation campaign, CyberShake Study 22.12, from December 2022 to April 2023. During this time, our workflow tools executed approximately 32,000 jobs, and used up to 73% of the Summit system at Oak Ridge Leadership Computing Facility. Our workflow tools managed about 2.5 PB of total temporary and output data, and automatically staged 19 million output files totaling 74 TB back to archival storage on the University of Southern California's Center for Advanced Research Computing systems, including file-based relational data and large binary files to efficiently store millions of simulated seismograms. CyberShake extreme-scale workflows have generated simulation-based probabilistic seismic hazard models that are being used by seismological, engineering, and governmental communities.

Frontiers Earth Science Journal↗
USGS2021

Multiple physical properties of gas hydrate-bearing sediments recovered from Alaska North Slope 2018 Hydrate-01 Stratigraphic Test Well

Knowledge of the petrophysical and geomechanical properties of gas hydrate-bearing sediments is essential for predicting reservoir responses to gas production from gas hydrate reservoirs. In December 2018, Stratigraphic Test Well Hydrate-01 was drilled in the western part of the Prudhoe Bay Unit, Alaska North Slope, as part of the technical planning effort for a future long-term gas hydrate production test. Side-wall pressure coring was conducted to recover gas hydrate-bearing sediments from two reservoir sections named Unit B and Unit D. A total of 34 cores were successfully recovered during five runs of a wireline deployed pressure corer, and a total of 17 cores were preserved for advanced laboratory analysis. The samples were frozen inside the pressure core autoclave by liquid nitrogen while at high pressure before being removed and stored under liquid nitrogen at atmospheric pressure. High-resolution X-ray computed tomography showed the samples were high-quality, with undisturbed lithological layers. The Unit B and D sediments were categorized as sand or sandy silt with high hydrate saturation. Gas compositions suggest the hydrates formed with thermogenic and microbial mixed gases. Permeability tests and triaxial compression tests were conducted on the hydrate-bearing sediments. Low strengthening and high permeability at hydrate saturation S h > 80% were observed. There was a small permeability reduction during the triaxial compression tests owing to porosity loss with increasing effective stress in the highly permeable sandy sediment after hydrate dissociation. The apparent minimal changes in porosity and permeability during the tests were due to the low-clay content and low compressibility of the quartz sand grains in the recovered cores. X-ray powder diffraction and thermal conductivity analysis also suggested a high quartz content for the analyzed samples.

Alaska↗
USGS2021

Habitat features predict carrying capacity of a recovering marine carnivore

The recovery of large carnivore species from over‐exploitation can have socioecological effects; thus, reliable estimates of potential abundance and distribution represent a valuable tool for developing management objectives and recovery criteria. For sea otters ( Enhydra lutris ), as with many apex predators, equilibrium abundance is not constant across space but rather varies as a function of local habitat quality and resource dynamics, thereby complicating the extrapolation of carrying capacity ( K ) from one location to another. To overcome this challenge, we developed a state‐space model of density‐dependent population dynamics in southern sea otters ( E. l. nereis ), in which K is estimated as a continuously varying function of a suite of physical, biotic, and oceanographic variables, all described at fine spatial scales. We used a theta‐logistic process model that included environmental stochasticity and allowed for density‐independent mortality associated with shark bites. We used Bayesian methods to fit the model to time series of survey data, augmented by auxiliary data on cause of death in stranded otters. Our model results showed that the expected density at K for a given area can be predicted based on local bathymetry (depth and distance from shore), benthic substrate composition (rocky vs. soft sediments), presence of kelp canopy, net primary productivity, and whether or not the area is inside an estuary. In addition to density‐dependent reductions in growth, increased levels of shark‐bite mortality over the last decade have also acted to limit population expansion. We used the functional relationships between habitat variables and equilibrium density to project estimated values of K for the entire historical range of southern sea otters in California, USA, accounting for spatial variation in habitat quality. Our results suggest that California could eventually support 17,226 otters (95% CrI = 9,739–30,087). We also used the fitted model to compute candidate values of optimal sustainable population abundance (OSP) for all of California and for regions within California. We employed a simulation‐based approach to determine the abundance associated with the maximum net productivity level (MNPL) and propose that the upper quartile of the distribution of MNPL estimates (accounting for parameter uncertainty) represents an appropriate threshold value for OSP. Based on this analysis, we suggest a candidate value for OSP (for all of California) of 10,236, which represents 59.4% of projected K .

California↗
USGS2008

Assessment of crop growth and soil water modules in SWAT2000 using extensive field experiment data in an irrigation district of the Yellow River Basin

SWAT, a physically-based, hydrological model simulates crop growth, soil water and groundwater movement, and transport of sediment and nutrients at both the process and watershed scales. While the different versions of SWAT have been widely used throughout the world for agricultural and water resources applications, little has been done to test the performance, variability, and transferability of the parameters in the crop growth, soil water, and groundwater modules in an integrated way with multiple sets of field experimental data at the process scale. Using an multiple years of field experimental data of winter wheat (Triticum aestivum L.) in the irrigation district of the Yellow River Basin, this paper assesses the performance of the plant-soil-groundwater modules and the variability and transferability of SWAT2000. Comparison of the simulated results by SWAT to the observations showed that SWAT performed quite unsatisfactorily in LAI predictions during the senescence stage, in yield predictions, and in soil-water estimation under dry soil-profile conditions. The unsatisfactory performance in LAI prediction might be attributed to over-simplified senescence modeling; in yield prediction to the improper computation of the harvest index; and in soil water under dry conditions to the exclusion of groundwater evaporation from the soil water balance in SWAT. In this paper, improvements in crop growth, soil water, and groundwater modules in SWAT were implemented. The saturated soil profile was coupled to the oscillating groundwater table. A variable evaporation coefficient taking into account soil water deficit index, groundwater depth, and crop root depth was used to replace the fixed coefficient in computing groundwater evaporation. The soil water balance included the groundwater evaporation. The modifications improved simulations of crop evapotranspiration and biomass as well as soil water dynamics under dry soil-profile conditions. The evaluation shows that the crop growth and soil water components of SWAT could be further refined to better simulate the hydrology of agricultural watersheds. ?? 2008 Elsevier B.V. All rights reserved.

Journal of Hydrology↗
USGS2003

Temperature dependence of polyhedral cage volumes in clathrate hydrates

The polyhedral cage volumes of structure I (sI) (carbon dioxide, methane, trimethylene oxide) and structure II (sII) (methane-ethane, propane, tetrahydrofuran, trimethylene oxide) hydrates are computed from atomic positions determined from neutron powder-diffraction data. The ideal structural formulas for sI and sII are, respectively, S2L6 ?? 46H2O and S16L???8 ?? 136H2O, where S denotes a polyhedral cage with 20 vertices, L a 24-cage, and L??? a 28-cage. The space-filling polyhedral cages are defined by the oxygen atoms of the hydrogen-bonded network of water molecules. Collectively, the mean cage volume ratio is 1.91 : 1.43 : 1 for the 28-cage : 24-cage : 20-cage, which correspond to equivalent sphere radii of 4.18, 3.79, and 3.37 A??, respectively. At 100 K, mean polyhedral volumes are 303.8, 227.8, and 158.8 A??3 for the 28-cage, 24-cage, and 20-cage, respectively. In general, the 20-cage volume for a sII is larger than that of a sI, although trimethylene oxide is an exception. The temperature dependence of the cage volumes reveals differences between apparently similar cages with similar occupants. In the case of trimethylene oxide hydrate, which forms both sI and sII, the 20-cages common to both structures contract quite differently. From 220 K, the sII 20-cage exhibits a smooth monotonic reduction in size, whereas the sI 20-cage initially expands upon cooling to 160 K, then contracts more rapidly to 10 K, and overall the sI 20-cage is larger than the sII 20-cage. The volumes of the large cages in both structures contract monotonically with decreasing temperature. These differences reflect reoriented motion of the trimethyelene oxide molecule in the 24-cage of sI, consistent with previous spectroscopic and calorimetric studies. For the 20-cages in methane hydrate (sI) and a mixed methane-ethane hydrate (sII), both containing methane as the guest molecule, the temperature dependence of the 20-cage volume in sII is much less than that in sI, but sII is overall larger in volume.

Canadian Journal of Physics↗