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DOE OSTI2021

Electronic Structure and Stacking Arrangement of Tungsten Disulfide at the Gold Contact

There is an intensive effort to control the nature of attractive interactions between ultrathin semiconductors and metals and to understand its impact on the electronic properties at the junction. In this work, we present a photoelectron spectroscopy study on the interface between WS 2 films and gold, with a focus on the occupied electronic states near the Brillouin zone center (i.e., the Γ point). To delineate the spectra of WS 2 supported on crystalline Au from the suspended WS 2 , we employ a microscopy approach and a tailored sample structure, in which the WS 2 /Au junction forms a semi-epitaxial relationship and is adjacent to suspended WS 2 regions. The photoelectron spectra, as a function of WS 2 thickness, display the expected splitting of the highest occupied states at the Γ point. In multilayer WS 2 , we discovered variations in the electronic states that spatially align with the crystalline grains of underlying Au. Corroborated by density functional theory calculations, we attribute the electronic structure variations to stacking variations within the WS 2 films. We propose that strong interactions exerted by Au grains cause slippage of the interfacing WS 2 layer with respect to the rest of the WS 2 film. Our findings illustrate that the electronic properties of transition metal dichalcogenides, and more generally 2D layered materials, are physically altered by the interactions with the interfacing materials, in addition to the electron screening and defects that have been widely considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

Local homogeneity of cell cycle length in developing mouse cortex

We have measured the amount of variation in the length of the cell cycle for cells in the pseudostratified ventricular epithelium (PVE) of the developing cortex of mice on embryonic day 14. Our measurements were made in three cortical regions (i.e., the neocortex, archicortex, and periarchicortex) using three different methods: the cumulative labeling method (CLM), the percent labeled mitoses (PLM) method, and a comparison of the time needed for the PLM to ascend from 0 to 100% with the time needed for the PLM to descend from 100 to 0%. These 3 different techniques provide different perspectives on the cytokinetic parameters. Theoretically, CLM gives an estimate for a maximum value of the total length of the cell cycle (TC), whereas PLM gives an estimate of a minimum value of TC. The difference between these two estimates indicates that the range for TC is +/-1% of the mean TC for periarchicortex, +/-7% for neocortex, and +/-8% for archicortex. This was confirmed by a lengthening of the PLM descent time in comparison with its ascent time. The sharpness of the transitions and the flatness of the plateau of the PLM curves indicate that 99% of the proliferating cells are within this narrow estimated range for TC; hence, only approximately 1% deviate outside of a relatively restricted range from the average TC of the population. In the context of the possible existence within the cortical PVE of two populations with markedly dissimilar cell cycle kinetics from the mean, one such population must comprise approximately 99% of the total population, and the other, if it exists, is only approximately 1% of the total. This seems to be true for all three cortical regions. The narrow range of TC indicates a homogeneity in the cell cycle length for proliferating cells in three different cortical regions, despite the fact that progenitor cells of different lineages may be present. It further predicts the existence of almost synchronous interkinetic nuclear movements of the proliferating cells in the ventricular zone during early development of the cerebral cortex.

Non-NASA Center↗

DOE OSTI2021

Resonance from antiferromagnetic spin fluctuations for superconductivity in UTe 2

We report superconductivity originates from the formation of bound (Cooper) pairs of electrons that can move through the lattice without resistance below the superconducting transition temperature $T_c$. Electron Cooper pairs in most superconductors form anti-parallel spin singlets with total spin S = 0, although they can also form parallel spin-triplet Cooper pairs with S = 1 and an odd parity wavefunction. Spin-triplet pairing is important because it can host topological states and Majorana fermions relevant for quantum computation. Because spin-triplet pairing is usually mediated by ferromagnetic (FM) spin fluctuations3, uranium-based materials near an FM instability are considered to be ideal candidates for realizing spin-triplet superconductivity. Indeed, UTe 2 , which has a $T_c$ ≈ 1.6 K, has been identified as a candidate for a chiral spin-triplet topological superconductor near an FM instability, although it also has antiferromagnetic (AF) spin fluctuations. Here we use inelastic neutron scattering (INS) to show that superconductivity in UTe 2 is coupled to a sharp magnetic excitation, termed resonance, at the Brillouin zone boundary near AF order. Because the resonance has only been found in spin-singlet unconventional superconductors near an AF instability, its observation in UTe 2 suggests that AF spin fluctuations may also induce spin-triplet pairing or that electron pairing in UTe 2 has a spin-singlet component.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

PDPTW-DB: MILP-Based Offline Route Planning for PDPTW with Driver Breaks

The Pickup and Delivery Problem with Time Windows (PDPTW) involves optimizing routes for vehicles to meet pickup and delivery requests within specific time constraints, a challenge commonly faced in logistics and transportation. Microtransit, a flexible and demand-responsive service using smaller vehicles within defined zones, can be effectively modeled as a PDPTW. Yet, the need for driver breaks—a key human constraint—is frequently overlooked in PDPTW solutions, despite being necessary for regulatory compliance. This study presents a novel mixed-integer linear programming formulation for the Pickup and Delivery Problem with Time Windows and Driver Breaks (PDPTW-DB). To the best of our knowledge this formulation is the first to consider mandatory periodic driver breaks within optimized Microtransit routes. The proposed model incorporates regulatory compliant break scheduling directly within the vehicle routing optimization framework. By considering driver break requirements as an integral component of the optimization process, rather than as a post-processing step, the model enables the generation of routes that respect hours of service regulations while minimizing operational costs. This integrated approach facilitates the generation of schedules that are operationally efficient and prioritize driver welfare through driver breaks. We work with a public transit agency from the southern USA, and highlight the specific nuances of driver break optimization, and present a Pickup and Delivery Problem with Time Windows formulation for optimizing Microtransit operations and scheduling driver breaks. We validate our approach using real-world data from the transit agency. Our results validate our formulation in producing cost-effective, and regulation-compliant solutions.

Applied Computing, Transportation↗

DOE OSTI2021

Flowback Test Analyses at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) Site

Abstract In 2017 and 2019, injection testing was carried out in three zones in a vertical well in granite at the Frontier Observatory for Research in Geothermal Energy site near Milford, Utah, USA. In several injection cycles, flowback was implemented rather than shut-in. The goal was to explore an alternative to prolonged shut-in periods for inferring closure stress, formation compressibility, and formation permeability (permeability thickness product). The flowback procedures involved a cyclic flowback/shut-in, while pressure decreased. The flowback data are presented, and analyses are shown. The inferred closure stress(es) from flowback analyses are lower than for equivalent injection cycles that were strictly shut-in. Relatively high formation compressibility obtained from the flowback analyses indicates an extensive, fractured system. This study also includes numerical simulation of the flowback events. The numerical model shows that the rebound pressure is not necessarily the lower bound of the minimum principal stress. The signature of stiffness change can be identified as the process when the depletion mainly transitions from hydraulic fracture to natural fractures from numerical analysis. Overall, flowback potentially has advantages over shut-in because of the reduced time to closure.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Integrated parameter and process learning for hydrologic and biogeochemical modules in Earth System Models

Focus area: Primary focal area #2; secondary focal area #3: Learning about parameters and processes of land surface hydrologic and biogeochemical models in Earth System models by integrating machine learning, physics, and big data. Science challenges: How do we maximally leverage big-data observations to improve hydrobiogeochemical process description and parameterization so that such modules more realistically capture hydrologic and vegetation responses and feedbacks under the future climate? For example, how can we leverage physics, limited observations of vegetation and streamflow to better estimate evapotranspiration, and, relatedly, net primary productivity, especially for drought areas? Vegetation plays a critical role in regional and global water cycles; however, existing vegetation models have failed to predict vegetation response to droughts (McDowell & Xu, 2017) , arctic greening (Keenan & Riley, 2018) , and critical transitions between forest and savanna (Hirota et al., 2011) . These studies suggest that when we build process-based models (PBM) parameterized from regional and global plant traits, we tend to poorly describe plant adaptation and local-scale competition processes. The models and their associated parameters assigned for different regions in the world are not capturing essential heterogeneity in vegetation responses at finer spatial scales. Many parameters of the land surface models control hydrology and vegetation dynamics at the same time. The heterogeneity in vegetation response is a function of (i) plant type, (ii) plant size, (iii) competition and succession, (iv) environmental controls, and (v) local variations due to the unique ecological community that are very difficult to describe (e.g., the size of gaps resulting from fire that facilitated the coexistence of pioneering species). In the demographic models, only factors (i) and (iv) were captured, and plant types were generally described only by leaf phenology and climate zones. With current demographic models, we generally consider more traits to define plant types (i) and calibrate these traits to consider factors (ii), (iii) and (iv); however, it is substantially challenging to scale to regional and global simulations due to trait variations across space (Ali et al., 2016). Moreover, it has been noted that hillslope processes, including ridge-to-valley flow and sunny vs. shady slopes are primary organizers of water, energy, and vegetation (Clark et al., 2015; Fan et al., 2019) . Although gradual improvements in the hydrologic model component in earth system models may reduce this error (at a remarkably slow pace), the long-term, gradual impact of hydrology on plant traits are not well captured. Recent work showed that the hydrologic controls exerted by groundwater and lateral flow are primary regulators of rooting depth (Fan et al., 2017) . Such hydrologic controls have seldom been reflected in vegetation model parameterizations.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

HERMeS Thruster Magnetic Field Topology Optimization Study: Plasma Plume Results

NASA’s Hall Effect Rocket with Magnetic Shielding (HERMeS) 12.5-kW Technology Demonstration Unit-1 (TDU-1) has been the subject of extensive technology maturation in preparation for flight system development. The magnetic optimization study aims to explore and investigate alternate magnetic field topologies. Four candidate magnetic field topologies that reduce the effectiveness of the shielding along the discharge channel walls with the intent to also reduce the erosion rates along the front pole covers were designed. Three of the four candidate magnetic field topologies (B1, B2, and B4) have been manufactured and were subjected to an extensive test campaign that included laser induced fluorescence (LIF), performance, stability, wear, and plume characterization. In Phase I, LIF measurements along the discharge chamber centerline found that upstream retraction of the thruster’s peak magnetic field does result in an upstream shift of the acceleration zone, but the magnitude of the shift does not correspond one-to-one to the shift in the location of the peak radial magnetic field magnitude. Phase II test segment results found that at a normalized thruster magnetic field setting of 1, the thruster performance and discharge current oscillations were very similar for configurations B0-B2. Also in Phase II abbreviated wear tests found that average inner front pole cover erosion rates for configuration B1 were approximately 65% of those at B0, and the average erosion rates for configuration B2 were approximately 35% of those at B0. This paper reports on the detailed plasma plume mapping results for configurations B0-B4. Faraday probe results indicate that, at 600 V operation, the plume divergence increased slightly for the B4 configuration when compared to B0-B2. Wien filter spectrometer results found that at 600 V, lower multiply-charged species fractions were attained as the thruster transitioned from configurations B0 to B4. Finally, retarding potential analyzer results found that at 600 V operation and at angles above 60,˚ significantly lower high-energy ion content was found for configurations B2 and B4 when compared to B0 and B1.

Electric propulsion,.Hall thruster, laser diagnost↗

DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A block-spectral adaptive H-/$p$-refinement strategy for shock-dominated problems

An adaptive H-/p-refinement strategy using a novel sensor is devised and tested in a block-spectral compressible Euler code equipped with adaptive-mesh refinement (AMR) and high-order flux-reconstruction numerics. At each Gauss quadrature point (or solution point) within each spectral block (or mesh element) the discrete velocity jump ΔU = ∂U/∂y 1 Δy 1 + ∂V/∂y 2 Δy 2 + ∂W/∂y 3 Δy 3 is calculated and normalized by the local speed of sound, a. Here, the grid spacing, Δx i , is calculated in each direction as the distance between auxiliary Gauss-Lobatto points, staggered relative to the solution points. The polynomial order is increased from p = 0 to p = p max in regions of weak compression, (ΔU/a) crit < ΔU/a < 0 and kept at p = p max in regions of flow expansion ΔU/a ≥ 0, while staying at the H = 0 base mesh level. Regions experiencing strong compressions, i.e. ΔU/a < (ΔU/a) crit , are H-refined up to H = H max where H max is applied at the location of maximum compression, ΔU/a = min(ΔU/a) in the domain, while keeping p = 0 to guarantee robustness and monotonicity of the solution in the H refined region. The critical value of (ΔU/a) crit = -0.06 is found to effectively separate smooth and non-smooth solution regions, supported by a 1D detonation initiation test case in ideal gas and a shock-to-detonation transition in high explosives. Using this value, the Sod shock tube, Shu-Osher problem, double Mach reflection and a 2D detonation in a high-explosive are simulated with the proposed adaptive H-/p-refinement. In the Sod shock tube case, p-refinement resolves the (weak) contact discontinuity while H-refinement enhances the grid resolution in the shock exploiting the monotonicity of the p = 0 reconstruction. For the Shu-Osher problem, p-refinement captures the small-scale oscillations trailing the shock that would be otherwise attenuated, while H-refinement triggered by the ΔU-sensor appropriately tracks the shock. In the double Mach reflection problem, H-refinement confines the numerical diffusion around the reflected shock while p-refinement recaptures many physical features trailing the shock. Finally, in the 2D high-explosive detonation case, H-refinement follows the leading shock and resolves the curvature of the detonation wave, while p-refinement adds resolution to the trailing reaction zone. Finally, the proposed methodology is tested in a detonation-wave propagation test case in high-explosives with numerical predictions comparing favorably against experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

On the effect of mixing-driven vaporization in a homogeneous relaxation modeling framework

The homogeneous relaxation model (HRM) is one of the most widely used models to describe the liquid–gas phase transition in multiphase flows due to the occurrence of cavitation. However, in its original formulation, the HRM does not account for the presence of ambient gas species, which generally limits its applicability to the injector's internal flow where ambient gases are negligible. In this work, a mixing-driven vaporization (MDV) model was developed to extend the capability of the HRM in handling the mixing effect in the regions external to the nozzle, where vapor–liquid equilibrium for multi-species mixtures of fuel and ambient gas is considered. Herein, to assess the model performance, simulations of the Engine Combustion Network's Spray G injector were performed with the HRM and the MDV model under both flash-boiling and evaporating conditions. It was found that the MDV model led to a better match against x-ray measurements of fuel density in the near-nozzle region. In contrast to the HRM, the MDV model was able to reproduce the vaporization process in the mixing zone at the edge of the fuel jet, which aligns with the expected physics. This resulted in substantial differences in the prediction of other flow characteristics such as mixture temperature and pressure. Furthermore, this work demonstrates that evaporation timescales have a considerable effect on the MDV model's predictions, as shown by a parametric study in which a time factor was introduced to mimic the effect of different timescales due to different phase change mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Extreme Fermi Surface Smearing in a Maximally Disordered Concentrated Solid Solution

We show that the Fermi surface can survive the presence of extreme compositional disorder in the equiatomic alloy Ni 0.25 Fe 0.25 Co 0.25 Cr 0.25 . Our high-resolution Compton scattering experiments reveal a Fermi surface which is smeared across a significant fraction of the Brillouin zone (up to 40% of $\frac{2π}{a}$). The extent of this smearing and its variation on and between different sheets of the Fermi surface have been determined, and estimates of the electron mean free path and residual resistivity have been made by connecting this smearing with the coherence length of the quasiparticle states.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Growth Angle - a Microscopic View

The growth angle that is formed between the side of the growing crystal and the melt meniscus is an important parameter in the detached Bridgman crystal growth method, where it determines the extent of the crystal-crucible wall gap, and in the Czochralski and float zone methods, where it influences the size and stability of the crystals. The growth angle is a non-equilibrium parameter, defined for the crystal growth process only. For a melt-crystal interface translating towards the crystal (melting), there is no specific angle defined between the melt and the sidewall of the solid. In this case, the corner at the triple line becomes rounded, and the angle between the sidewall and the incipience of meniscus can take a number of values, depending on the position of the triple line. In this work, a microscopic model is developed in which the fluid interacts with the solid surface through long range van der Waals or Casimir dispersive forces. This growth angle model is applied to Si and Ge and compared with the macroscopic approach of Herring. In the limit of a rounded corner with a large radius of curvature, the wetting of the melt on the crystal is defined by the contact angle. The proposed microscopic approach addresses the interesting issue of the transition from a contact angle to a growth angle as the radius of curvature decreases.

Mazurak, K.↗

NASA NTRS1988

Cretaceous-Tertiary boundary in the Antarctic: Climatic cooling precedes biotic crisis

Stable isotopic investigations were conducted on calcareous microfossils across two deep sea Cretaceous-Tertiary boundary sequences on Maud Rise, Weddell Sea, Antarctica. The boundary is taken at the level of massive extinctions in calcareous planktonic microfossils, and coincides with a sharp lithologic change from pure calcareous ooze to calcareous ooze with a large volcanic clay component. The uppermost Maestrichtian is marked by a long-term decrease in delta value of 0 to 18 which spans most of the lower and middle A. mayaroensis Zone and represents a warming trend which culminated in surface water temperatures of about 16 C. At approximately 3 meters below the K-T boundary this warming trend terminates abruptly and benthic and planktonic isotopic records exhibit a rapid increase in delta value of 0 to 18 that continues up to the K-T boundary. The trend towards cooler surface water temperatures stops abruptly at the K-T boundary and delta value of 0 to 18 values remain relatively stable through the Paleocene. Comparison of the Antarctic sequence with the previously documented deep sea records in the South Atlantic reveal shifts of similar magnitude in the latest Maestrichtian. It is indicated that the Southern Ocean underwent the most significant, and apparently permanent, climatic change. The latest Cretaceous oxygen isotopic shift recorded at Maud Rise and other deep sea sites is similar in magnitude to large positive delta valve of 0 to 18 shifts in the middle Eocene, at the Eocene/Oligocene boundary and in the middle Miocene that marked large scale climatic transitions which ultimately lead to cryospheric development of the Antarctic. The climatic shift at the end of the Cretaceous represents one of the most significant climatic transitions recorded in the latest Phanerozoic and had a profound effect on global climate as well as oceanic circulation.

Stott, Lowell D.↗

DOE OSTI2021

Regolith, rock and fluid distributions at the Upper Colorado River Basin via a multicomponent seismic imaging approach

In October 2018, we conducted an exploratory seismic survey of the East River Watershed Function Science Focus Area, near Crested Butte, CO. Our survey goals were to map seismic bedrock, regolith and sediment properties and relate them to geomorphic and hydrologic processes. We acquired ~12 km of seismic data along roads with a 72-channel, 1.25m spaced streamer, an average shot spacing of 2.5m and an average acquisition rate of 3 km/day. We also obtained ~3km of planted geophone data with geophone and shot spacing between 2.5 and 5 meters and an acquisition rate of 0.5 km/day. Vp results show a sharp transition between regolith and bedrock along hillslopes suggesting a similarly abrupt change in porosity. Vp anisotropy in the Mancos Shale is observable in the lower reaches of the watershed, but is absent in regions near crystalline intrusions where contact metamorphism has likely modified pore structure within the shale. Alluvium thickness varies along the river axis from 0 to > 20 meters reflecting variations in depositional processes as function of stream gradient. We show that when strong discontinuities at the regolith base are present, inhomogeneous waves that travel along subsurface interfaces are generated and can be measured on vertical component geophones. We present a summary manuscript in the report appendix.

58 GEOSCIENCES↗

NASA NTRS2020

TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI): motivations and protocol version 1.0

Upcoming telescopes such as the James Webb Space Telescope (JWST), the European Extremely Large Telescope (E-ELT), the Thirty Meter Telescope (TMT) or the Giant Magellan Telescope (GMT) may soon be able to characterize, through transmission, emission or reflection spectroscopy, the atmospheres of rocky exoplanets orbiting nearby M dwarfs. One of the most promising candidates is the late M-dwarf system TRAPPIST-1, which has seven known transiting planets for which transit timing variation (TTV) measurements suggest that they are terrestrial in nature, with a possible enrichment in volatiles. Among these seven planets, TRAPPIST-1e seems to be the most promising candidate to have habitable surface conditions, receiving ∼66 % of the Earth's incident radiation and thus needing only modest greenhouse gas inventories to raise surface temperatures to allow surface liquid water to exist. TRAPPIST-1e is, therefore, one of the prime targets for the JWST atmospheric characterization. In this context, the modeling of its potential atmosphere is an essential step prior to observation. Global climate models (GCMs) offer the most detailed way to simulate planetary atmospheres. However, intrinsic differences exist between GCMs which can lead to different climate prediction and thus observability of gas and/or cloud features in transmission and thermal emission spectra. Such differences should preferably be known prior to observations. In this paper we present a protocol to intercompare planetary GCMs. Four testing cases are considered for TRAPPIST-1e, but the methodology is applicable to other rocky exoplanets in the habitable zone. The four test cases included two land planets composed of modern-Earth and pure-CO2 atmospheres and two aqua planets with the same atmospheric compositions. Currently, there are four participating models (LMDG, ROCKE-3D, ExoCAM, UM); however, this protocol is intended to let other teams participate as well.

Thomas Jean Daniel Fauchez↗

NASA NTRS2010

Management and Systems Engineering of the Kepler Mission

Kepler is the National Aeronautics and Space Administration's (NASA's) first mission capable of detecting Earth-size planets orbiting in the habitable zones around stars other than the sun. Selected for implementation in 2001 and launched in 2009, Kepler seeks to determine whether Earth-like planets are common or rare in the galaxy. The investigation requires a large, space-based photometer capable of simultaneously measuring the brightnesses of 100,000 stars at part-per-million level of precision. This paper traces the development of the mission from the perspective of project management and systems engineering and describes various methodologies and tools that were found to be effective. The experience of the Kepler development is used to illuminate lessons that can be applied to future missions.

systems engineering↗

NASA NTRS2015

Supercomputing in the Age of Discovering Superearths, Earths and Exoplanet Systems

NASA's Kepler Mission was launched in March 2009 as NASA's first mission capable of finding Earth-size planets orbiting in the habitable zone of Sun-like stars, that range of distances for which liquid water would pool on the surface of a rocky planet. Kepler has discovered over 1000 planets and over 4600 candidates, many of them as small as the Earth. Today, Kepler's amazing success seems to be a fait accompli to those unfamiliar with her history. But twenty years ago, there were no planets known outside our solar system, and few people believed it was possible to detect tiny Earth-size planets orbiting other stars. Motivating NASA to select Kepler for launch required a confluence of the right detector technology, advances in signal processing and algorithms, and the power of supercomputing.

exoplanet↗

DOE OSTI2020

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗