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At least 253 records · Page 14

Conjugate Heat Transfer Modeling of Salt-Filled Fuel Pins for Stable Salt Reactor Safety Analysis

The Stable Salt Reactor (SSR) combines the proven structural design of light water reactor fuel assemblies with the inherent safety and fuel-cycle advantages of molten salt technology. In its fast reactor configuration, the SSR utilizes recycled nuclear waste as fuel, sealed within narrow salt-filled fuel pins and cooled by a surrounding liquid salt coolant. Reliable transfer of heat from the molten fuel salt through the cladding to the external coolant is essential for both reactor safety and performance. This work investigates conjugate heat transfer (CHT) in the SSR’s salt-filled fuel pins using NekRS, a high-fidelity spectral element computational fluid dynamics (CFD) solver. The analyses capture internal natural convection within the molten fuel salt and external forced convection in the coolant, under steady-state and transient operating conditions. Parametric studies evaluate how variations in reactor power and coolant flow rate influence heat transfer distributions and system response. The high-fidelity CFD results are time-averaged and post-processed for direct comparison with moderate-fidelity Reynolds-averaged Navier–Stokes (RANS) models, and for the development of reduced-order models within the SAM system code. These validated models support fast-running safety analyses of normal and off-normal transients, improving predictive capability for key safety margins. By integrating advanced CFD with system-level safety tools, this study strengthens the modeling framework for SSR design, reduces uncertainty in molten salt CHT simulations, and accelerates the engineering and licensing of next-generation nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Jeffcott equations in nonlinear rotordynamics

The Jeffcott equations are a system of coupled differential equations representing the behavior of a rotating shaft. This is a simple model which allows investigation of the basic dynamic behavior of rotating machinery. Nolinearities can be introduced by taking into consideration deadband, side force, and rubbing, among others. The properties of the solutions of the Jeffcott equations with deadband are studied. In particular, it is shown how bounds for the solution of these equations can be obtained from bounds for the solutions of the linearized equations. By studying the behavior of the Fourier transforms of the solutions, we are also able to predict the onset of destructive vibrations. These conclusions are verified by means of numerical solutions of the equations, and of power spectrum density (PSD) plots. This study offers insight into a possible detection method to determine pump stability margins during flight and hot fire tests, and was motivated by the need to explain a phenomenon observed in the development phase of the cryogenic pumps of the Space Shuttle, during hot fire ground testing; namely, the appearance of vibrations at frequencies that could not be accounted for by means of linear models.

Zalik, R. A.↗

Physical processes affecting availability of dissolved silicate for diatom production in the Arabian Sea

A passive tracer to represent dissolved silicate concentrations, with biologically realistic uptake kinetics, is successfully incorporated into a three-dimensional, eddy-resolving, ocean circulation model of the Indian Ocean. Hypotheses are tested to evaluate physical processes which potentially affect the availability of silicate for diatom production in the Arabian Sea. An alternative mechanism is offered to the idea that open ocean upwelling is primarily responsible for the high, vertical nutrient flux and consequent large-scale phytoplankton bloom in the northwestern Arabian Sea during the southwest monsoon. Model results show that dissolved silicate in surface waters available for uptake by diatoms is primarily influenced by the intensity of nearshore upwelling from soutwest monsoonal wind forcing and by the offshore advective transport of surface waters. The upwelling, which in the model occurs within 200 +/- 50 km of the coast, appears to be a result of a combination of coastal upwelling, Elkman pumping, and divergence of the coastal flow as it turns offshore. Localized intensifications of silicate concentrations appear to be hydrodynamically driven and geographically correlated to coastal topographic features. The absence of diatoms in sediments of the eastern Arabian Basin is consistent with modeled distributional patterns of dissolved silicate resulting from limited westward advection of upwelled coastal waters from the western continental margin of India and rapid uptake of available silicate by diatoms. Concentrations of modeled silicate become sufficiently low to become unavailable for diatom production in the eastern Arabian Sea, a region between 61 deg E and 70 deg E at 8 deg N on the south, with the east and west boundaries converging on the north at approximately 67 deg E, 20 deg N.

Young, David K.↗

Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform

Covalent organic framework (COF) membranes for organic solvent nanofiltration (OSN) have attracted growing interest due to their high stability, well-defined pore size, and controllable pore functionality. In aqueous nanofiltration processes, solution pH has a significant effect on membrane permeability, selectivity, and fouling. However, our understanding of pH effects on OSN processes is still limited. In this work, we present experimental and reactive force field molecular dynamics (ReaxFF MD) simulation results on the effect of pH on OSN using a well-characterized carboxylated COF (C-COF) membrane. Filtration experimental and modeling results both demonstrate that pH changes can affect solvent permeance and solute rejection dramatically. Specifically, methanol permeance decreases with the increase of NaOH and HCl concentration, respectively. When Alcian Blue dye was used as the solute in methanol, the selectivity increased from 23% to 98% when changing the feed pH from 2.2 to 10.1, respectively. While ReaxFF MD results show that C-COF solvated pore size is only marginally affected by the pH of solution, methanol diffusion is affected by the size of methanol-solvated Na + and Cl - ions, which increase with increasing Na + and Cl - concentrations. Solution pH change also affected solute solvation layer thicknesses and C-COF pore charges, contributing to the significant AB dye selectivity increase with pH increase. To summarize, we have shown that dramatic changes in C-COF selectivity are not anomalous in OSN, but are instead controllable by varying feed solution pH to modify solvated solute radii and surface charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluating E3SM Global Storm‐Resolving Model Simulations of Deep Convection: Insights From DP‐SCREAM During TRACER

Global Storm-Resolving Models (GSRMs) are becoming increasingly vital for advancing climate modeling and improving the prediction of extreme weather events. Houston, a coastal region frequently affected by deep convective storms, offers an ideal setting to evaluate the ability of GSRMs to simulate deep convection. This study assesses the performance of the Doubly Periodic Simple Cloud-Resolving E3SM (Energy Exascale Earth System Model) Atmosphere Model (DP-SCREAM) using observations from the TRacking Aerosol Convection interactions ExpeRiment (TRACER) campaign. DP-SCREAM effectively reproduces the diurnal cycles of clouds and precipitation, demonstrating much greater skill than the E3SM single column model. The DP-SCREAM is demonstrated to be applicable to coastal regions, partially due to the forcing data sets already capturing the influence of breezes. DP-SCREAM also replicates biases persistent in the global version of SCREAM: the underrepresentation of boundary layer shallow clouds, a lack of mid-level congestus clouds, and the popcorn convection, characterized by small and disorganized convective cells generating the strongest precipitation. To investigate these issues, two sensitivity experiments were conducted: increasing the mixing length and scaling up the buoyancy flux within the Simplified Higher Order Closure scheme. Increasing the mixing length improved mid-level congestus representation and reduced unrealistic early morning fog occurrence. Enhancing buoyancy flux only marginally improved the bias of underproduced big convective cells. In conclusion, an additional resolution sensitivity test at 0.5 km grid spacing demonstrated that a refined horizontal resolution alone is insufficient to resolve these biases.

54 ENVIRONMENTAL SCIENCES↗

North American plate dynamics

Deformation within the North American plate in response to various tectonic processes is modeled using an elastic finite element analysis. The tectonic processes considered in the modeling include ridge forces associated with the normal thermal evolution of oceanic lithosphere, shear and normal stresses transmitted across transforms, normal stresses transmitted across convergent boundaries, stresses due to horizontal density contrasts within the continent, and shear tractions applied along the base of the plate. Model stresses are calculated with respect to a lithostatic reference stress state. Shear stresses transmitted across transform boundaries along the San Andreas and Caribbean are small, of the order of 5-10 MPa. Also, compressive stresses of the order of 5-10 MPa transmitted across the major transforms improve the fit to the data. Compressive stresses across convergent margins along the Aleutians and the Middle America trench are important.

Richardson, Randall M.↗

Service Life Extension of the Propulsion System of Long-Term Manned Orbital Stations

One of the critical non-replaceable systems of a long-term manned orbital station is the propulsion system. Since the propulsion system operates beginning with the launch of station elements into orbit, its service life determines the service life of the station overall. Weighing almost a million pounds, the International Space Station (ISS) is about four times as large as the Russian space station Mir and about five times as large as the U.S. Skylab. Constructed over a span of more than a decade with the help of over 100 space flights, elements and modules of the ISS provide more research space than any spacecraft ever built. Originally envisaged for a service life of fifteen years, this Earth orbiting laboratory has been in orbit since 1998. Some elements that have been launched later in the assembly sequence were not yet built when the first elements were placed in orbit. Hence, some of the early modules that were launched at the inception of the program were already nearing the end of their design life when the ISS was finally ready and operational. To maximize the return on global investments on ISS, it is essential for the valuable research on ISS to continue as long as the station can be sustained safely in orbit. This paper describes the work performed to extend the service life of the ISS propulsion system. A system comprises of many components with varying failure rates. Reliability of a system is the probability that it will perform its intended function under encountered operating conditions, for a specified period of time. As we are interested in finding out how reliable a system would be in the future, reliability expressed as a function of time provides valuable insight. In a hypothetical bathtub shaped failure rate curve, the failure rate, defined as the number of failures per unit time that a currently healthy component will suffer in a given future time interval, decreases during infant-mortality period, stays nearly constant during the service life and increases at the end when the design service life ends and wear-out phase begins. However, the component failure rates do not remain constant over the entire cycle life. The failure rate depends on various factors such as design complexity, current age of the component, operating conditions, severity of environmental stress factors, etc. Development, qualification and acceptance test processes provide rigorous screening of components to weed out imperfections that might otherwise cause infant mortality failures. If sufficient samples are tested to failure, the failure time versus failure quantity can be analyzed statistically to develop a failure probability distribution function (PDF), a statistical model of the probability of failure versus time. Driven by cost and schedule constraints however, spacecraft components are generally not tested in large numbers. Uncertainties in failure rate and remaining life estimates increase when fewer units are tested. To account for this, spacecraft operators prefer to limit useful operations to a period shorter than the maximum demonstrated service life of the weakest component. Running each component to its failure to determine the maximum possible service life of a system can become overly expensive and impractical. Spacecraft operators therefore, specify the required service life and an acceptable factor of safety (FOS). The designers use these requirements to limit the life test duration. Midway through the design life, when benefits justify additional investments, supplementary life test may be performed to demonstrate the capability to safely extend the service life of the system. An innovative approach is required to evaluate the entire system, without having to go through an elaborate test program of propulsion system elements. Evaluating every component through a brute force test program would be a cost prohibitive and time consuming endeavor. ISS propulsion system components were designed and built decades ago. There are no representative ground test articles for some of the components. A 'test everything' approach would require manufacturing new test articles. The paper outlines some of the techniques used for selective testing, by way of cherry picking candidate components based on failure mode effects analysis, system level impacts, hazard analysis, etc. The type of testing required for extending the service life depends on the design and criticality of the component, failure modes and failure mechanisms, life cycle margin provided by the original certification, operational and environmental stresses encountered, etc. When specific failure mechanism being considered and the underlying relationship of that mode to the stresses provided in the test can be correlated by supporting analysis, time and effort required for conducting life extension testing can be significantly reduced. Exposure to corrosive propellants over long periods of time, for instance, lead to specific failure mechanisms in several components used in the propulsion system. Using Arrhenius model, which is tied to chemically dependent failure mechanisms such as corrosion or chemical reactions, it is possible to subject carefully selected test articles to accelerated life test. Arrhenius model reflects the proportional relationship between time to failure of a component and the exponential of the inverse of absolute temperature acting on the component. The acceleration factor is used to perform tests at higher stresses that allow direct correlation between the times to failure at a high test temperature to the temperatures to be expected in actual use. As long as the temperatures are such that new failure mechanisms are not introduced, this becomes a very useful method for testing to failure a relatively small sample of items for a much shorter amount of time. In this article, based on the example of the propulsion system of the first ISS module Zarya, theoretical approaches and practical activities of extending the service life of the propulsion system are reviewed with the goal of determining the maximum duration of its safe operation.

Kamath, Ulhas↗

Magnetic dynamo activity in mechanically driven compressible magnetohydrodynamic turbulence

Magnetic dynamo activity in a homogeneous, dissipative, polytropic, two-dimensional, turbulent magneto-fluid is simulated numerically. The magneto-fluid is simulated numerically. The magneto-fluid is, in a number of cases, mechanically forced so that energy input balances dissipation, thereby maintaining constant energy. In the presence of a mean magnetic field, a magneto-fluid whose initial turbulent magnetic energy is zero quickly arrives at a state of non-zero turbulent magnetic energy. If the mean magnetic field energy density is small, the turbulent magnetic field can achieve a local energy density more than four hundred times larger; if the mean magnetic field energy density is large, then equipartition between the turbulent magnetic and kinetic energy is achieved. Compared to the presence of a mean magnetic field, compressibility appears to have only a marginal effect in mediating the transfer of turbulent kinetic energy into magnetic energy.

Shebalin, John V.↗

Aeroelastic Response and Protection of Space Shuttle External Tank Cable Trays

Sections of the Space Shuttle External Tank Liquid Oxygen (LO2) and Liquid Hydrogen (LH2) cable trays are shielded from potentially damaging airloads with foam Protuberance Aerodynamic Load (PAL) Ramps. Flight standard design LO2 and LH2 cable tray sections were tested with and without PAL Ramp models in the United States Air Force Arnold Engineering Development Center s (AEDC) 16T transonic wind tunnel to obtain experimental data on the aeroelastic stability and response characteristics of the trays and as part of the larger effort to determine whether the PAL ramps can be safely modified or removed. Computational Fluid Dynamic simulations of the full-stack shuttle launch configuration were used to investigate the flow characeristics around and under the cable trays without the protective PAL ramps and to define maximum crossflow Mach numbers and dynamic pressures experienced during launch. These crossflow conditions were used to establish wind tunnel test conditions which also included conservative margins. For all of the conditions and configurations tested, no aeroelastic instabilities or unacceptable dynamic response levels were encountered and no visible structural damage was experienced by any of the tested cable tray sections. Based upon this aeroelastic characterization test, three potentially acceptable alternatives are available for the LO2 cable tray PAL Ramps: Mini-Ramps, Tray Fences, or No Ramps. All configurations were tested to maximum conditions, except the LH2 trays at -15 deg. crossflow angle. This exception is the only caveat preventing the proposal of acceptable alternative configurations for the LH2 trays as well. Structural assessment of all tray loads and tray response measurements from launches following the Shuttle Return To Flight with the existing PAL Ramps will determine the acceptability of these PAL Ramp alternatives.

Edwards, John W.↗

Nonlinear Whirl Response of a High-Speed Seal Test Rotor With Marginal and Extended Squeeze-Film Dampers

Synchronous and nonsynchronous whirl response analysis of a double overhung, high-speed seal test rotor with ball bearings supported in 5.84- and 12.7-mm-long, un-centered squeeze-film oil dampers is presented. Test performance with the original damper of length 5.84 mm was marginal, with nonsynchronous whirling at the overhung seal test disk and high amplitude synchronous response above 32,000 rpm near the drive spline section occurring. A system critical speed analysis of the drive system and the high-speed seal test rotor indicated that the first two critical speeds are associated with the seal test rotor. Nonlinear synchronous unbalance and time transient whirl studies were conducted on the seal test rotor with the original and extended damper lengths. With the original damper design, the nonlinear synchronous response showed that unbalance could cause damper lockup at 33,000 rpm. Alford cross-coupling forces were also included at the overhung seal test disk for the whirl analysis. Sub-synchronous whirling at the seal test disk was observed in the nonlinear time transient analysis. With the extended damper length of 12.7 mm, the sub-synchronous motion was eliminated and the rotor unbalance response was acceptable to 45,000 rpm with moderate rotor unbalance. However, with high rotor unbalance, damper lockup could still occur at 33,000 rpm, even with the extended squeeze-film dampers. Therefore, the test rotor must be reasonably balanced in order for the un-centered dampers to be effective.

Proctor, Margaret P.↗

An Evaluation of A Physics-Based Firn Model and A Semi-Empirical Firn Model Across the Greenland Ice Sheet (1980–2020)

The Greenland Ice Sheet's (GrIS) firn layer buffers the ice sheet's contribution to sea level rise by storing meltwater in its pore space. However, available pore space and meltwater retention capability is lost due to ablation of the firn layer and refreezing of meltwater as near-surface ice slabs in the firn. Understanding how firn properties respond to climate is important for constraining the GrIS's future contribution to sea level rise in a warming climate. Observations of firn density provide detailed information about firn properties, but they are spatially and temporally limited. Here we use two firn models, the physics-based SNOWPACK model and the Community Firn Model configured with a semi-empirical densification equation (CFM-GSFC), to quantify firn properties across the GrIS from 1980 through 2020. We use an identical forcing (Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) atmospheric reanalysis) for SNOWPACK and the CFM-GSFC in order to isolate firn model differences. To evaluate the models, we compare simulated firn properties, including firn air content (FAC), to measurements from the Surface Mass Balance and Snow on Sea Ice Working Group (SUMup) dataset of snow and firn density. Both models perform well (mean absolute percentage errors of 14 % in SNOWPACK and 16 % in the CFM-GSFC), though their performance is hindered by the spatial resolution of the atmospheric forcing. In the ice-sheet-wide simulations, the 1980–1995 average spatially integrated FAC (i.e., air volume in the firn) for the upper 100 m is 34 645 km 3 from SNOWPACK and 28 581 km 3 from the CFM-GSFC. The discrepancy in the magnitude of the modeled FAC stems from differences in densification with depth and variations in the sensitivity of the models to atmospheric forcing. In more recent years (2005–2020), both models simulate substantial depletion of pore space. During this period, the spatially integrated FAC across the entire GrIS decreases by 3.2 % (−66.6 km 3 yr −1 ) in SNOWPACK and 1.5 % (−17.4 km 3 yr −1 ) in the CFM-GSFC. These differing magnitudes demonstrate how model differences propagate throughout the FAC record. Over the full modeled record (1980–2020), SNOWPACK simulates a loss of pore space equivalent to 3 mm of sea level rise buffering, while the CFM-GSFC simulates a loss of 1 mm. The greatest depletion in FAC is along the margins and especially along the western margin where observations and models show the formation of near-surface, low-permeability ice slabs that may inhibit meltwater storage.

Megan Thompson-Munson↗

The role of gravity on macrosegregation in alloys

During dendritic solidification liquid flow is induced both by buoyancy forces and solidification shrinkage. There is strong evidence that the major reason for the liquid flow is the former, i.e., thermosolutal convection. In the microgravity environment, it is thought that the thermosolutal convection will be greatly diminished so that convection will be confined mainly to the flow of interdendritic liquid required to satisfy the solidification shrinkage. An attempt is made to provide improved models of dendritic solidification with emphasis on convection and macrosegregation. Macrosegregation is an extremely important subject to the commercial casting community. The simulation of thermosolutal convection in directionally solidified (DS) alloys is described. A linear stability analysis was used to predict marginal stability curves for a system that comprises a mushy zone underlying an all-liquid zone. The supercritical thermosolutal convection in directionally solidified dendritic alloys was also modeled. The model assumes a nonconvective initial state with planar and horizontal isotherms and isoconcentration that move upward at a constant solidification velocity. Results are presented for systems involving lead-tin alloys and show significant differences with results of plane-front solidification.

Poirier, D. R.↗

Combustion for future supersonic transport propulsion

Even with it's marginal performance, Concorde has demonstrated that supersonic civil aircraft are a practical proposition. A second generation machine will need sufficiently good performance for a robust operating system that can provide reliable, frequent service with competitive economics. Additionally, the propulsion system must be acceptable environmentally. That is it must create acceptable noise levels around airports and have acceptable emissions throughout its mission including cruise. Whatever devices may be used to improve the acceptability at subsonic flight conditions, the high operating temperatures at cruise can create difficult targets for the operation of the combustion system both mechanically and in the combustion process itself. While the driving force is ever better fuel consumption and weight to achieve economic viability, a future supersonic transport engine will have cycle temperatures limited only by the mechanical integrity of the major components. The environment of the major components in modern gas turbine engines is dominated by the air delivered by the compressor system. Consequently the maximum compression temperature is governed by materials available for the turbine and compressor discs. The continued improvement of the disc material leads to combustion inlet temperatures beyond today's experience and sets difficult targets for combustion system emissions. This is worsened by the requirement being at cruise and therefore maintained for the major part of the mission. Problems such as creep and oxidation of metallic parts are also considered.

B. W. Lowrie↗

Blasim: A computational tool to assess ice impact damage on engine blades

A portable computer called BLASIM was developed at NASA LeRC to assess ice impact damage on aircraft engine blades. In addition to ice impact analyses, the code also contains static, dynamic, resonance margin, and supersonic flutter analysis capabilities. Solid, hollow, superhybrid, and composite blades are supported. An optional preprocessor (input generator) was also developed to interactively generate input for BLASIM. The blade geometry can be defined using a series of airfoils at discrete input stations or by a finite element grid. The code employs a coarse, fixed finite element mesh containing triangular plate finite elements to minimize program execution time. Ice piece is modeled using an equivalent spherical objective that has a high velocity opposite that of the aircraft and parallel to the engine axis. For local impact damage assessment, the impact load is considered as a distributed force acting over a region around the impact point. The average radial strain of the finite elements along the leading edge is used as a measure of the local damage. To estimate damage at the blade root, the impact is treated as an impulse and a combined stress failure criteria is employed. Parametric studies of local and root ice impact damage, and post-impact dynamics are discussed for solid and composite blades.

Reddy, E. S.↗

BLASIM - A computational tool to assess ice impact damage on engine blades

A portable computer code called BLASIM is developed at NASA LeRC to assess the ice impact damage on aircraft engine blades. In addition to the ice impact analyses, the code is also capable of carrying out static, dynamic, resonance margin and flutter analyses. The blade can be solid, hollow, superhybrid or composite material. An optional preprocessor (input generator) is also developed to generate input to the code through interactive process. The blade geometry can be defined either by a series of airfoils at discrete input stations or by a finite element grid. The code employs a coarse fixed finite element mesh with triangular plate finite elements and has quick turnaround time. The ice piece is modeled as an equivalent spherical object and has the velocity opposite to that of the aircraft with direction parallel to the engine axis. For the local impact damage assessment, the impact force is considered as a distributed load acting over a region around the impact point and the average radial strain of the finite elements along the leading edge is taken as a measure of the local damage. To estimate the damage at the blade root, the impact is considered to be an impulse and a combined stress failure criteria is employed. Parametric studies for local and root ice impact damage, and post-impact dynamics are discussed for solid and composite blades.

Reddy, E. S.↗

Phytoplankton in the Beaufort and Chukchi Seas: Distributions, Dynamics and Environmental Forcing

Time-series of remotely sensed distributions of phytoplankton, sea ice, surface temperature, albedo, and clouds were examined to evaluate the impact of the variability of environmental conditions and physical forcing on the phytoplankton distribution in the Beaufort and Chukchi Seas. Large-scale distributions of these parameters were studied for the first time using weekly and monthly composites from April 1998 through September 2002. The basic data set used in this study are phytoplankton pigment concentration derived from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS), ice concentration obtained from the Special Sensor Microwave Imager (SSM/I) and surface temperature, cloud cover, and albedo derived from the Advanced Very High Resolution Radiometer (AVHRR). Seasonal variations of the sea ice cover was observed to be the dominant environmental factor as the ice edge blooms followed the retreating marginal ice zones northward. Blooms were most prominent in the southwestern Chukchi Sea, and were especially persistent immediately north of the Bering Strait in nutrient- rich Anadyr water and in some fronts. Chlorophyll concentrations are shown to increase from a nominal value during onset of melt in April to a maximum value in mid-spring or summer depending on location. Large interannual variability of ice cover and phytoplankton distributions was observed with the year 1998 being uniquely associated with an early season occurrence of a massive bloom. This is postulated to be caused in part by a rapid response of phytoplankton to an early retreat of the sea ice cover in the Beaufort Sea region. Correlation analyses showed relatively high negative correlation between chlorophyll and ice concentration with the correlation being highest in May, the correlation coefficient being -0.45. 1998 was also the warmest among the five years globally and the sea ice cover was least extensive in the Beaufort-Khukchi Sea region, partly because of the 1997-98 El Nino. Strong correlations were noted between ice extent and surface temperature, the correlation coefficient being highest at - 0.79 in April, during the onset of the bloom period

Wang, Jian↗

Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO 2 /Ti 3 C 2 T 2 MXene Heterostructures

The synthesis of heterostructures of different two-dimensional (2D) materials offers an approach to combine advantages of different materials constituting the heterostructure and ultimately enhance their performance for applications such as electrochemical energy storage, achieving high energy, and high-power densities. Understanding the behavior of ions and solvents in confinement between these dissimilar layers is critical to understand their performance and control. Considering aqueous electrolytes, we explore the heterostructure of 2D lepidocrocite-type TiO 2 (2D-TiO 2 ) and hydroxylated or O-terminated Ti 3 C 2 MXene using ReaxFF molecular dynamics simulations and elastic/quasielastic neutron scattering techniques. Simulating a bilayer water intercalation, we find that the extent of interlayer hydration is impacted most by the surface terminations on the MXene and is marginally affected by 2D-TiO 2 . However, the introduction of 2D-TiO 2 decreases the water self-diffusion due to the notch sites (i.e., surface oxygen ridges) entrapping water molecules. Intercalating alkali cations into the heterostructures, we find that Li + is predominantly adsorbed at the 2D-TiO 2 surface instead of the MXenes with the preferential occupation of the notch sites. In contrast, Na+ forms a planar solvation with water, while K + is adsorbed both at the O-terminated MXene and 2D-TiO 2 . This behavior is altered when OH-terminated MXene is involved—the repulsion from the protons on the MXene surface forces the K + ions to be adsorbed exclusively to 2D-TiO 2 , while Na + retains some of its solvation in the water layer due to its smaller size. In OH-terminated MXenes, we see a consistent transfer of protons from the MXene surface toward 2D-TiO 2 , implying a greater capacity to store protons in the heterostructures. Of the three cations simulated, Na + hinders the proton migration the least and Li + the most because of its position near the 2D-TiO 2 surface. Furthermore, 2D-TiO 2 /MXene heterostructures are likely to exhibit a higher energy density but lower power density, especially with Na + intercalation.

25 ENERGY STORAGE↗

Thick accretion disks - Self-similar, supercritical models

Self-similar models, characterized by near-equilibrium between gravity, centrifugal force and radiation pressure, are generated for geometrically thick, supercritical accretion disks analyzing their structure and stability. The assumption that hydrodynamic quantities scale as power laws in radius allows for computation of disk structure as a function of the angle from the rotation axis, given a viscosity law model to which the structure of the interior of the disk is sensitive. The behaviors of other hydrodynamic quantities near the surface depend on the viscosity law, but not on the degree of pressure support on the equator. All models are found to be unstable to local axisymmetric perturbations at high latitudes noting the role of convection in bringing the disk to marginal stability. It is recommended that future thick accretion disk models take into account both their convective nature and the dependence of their structure on the viscosity law.

Begelman, M. C.↗