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At least 1,765 records · Page 98

Effects of C and Hf concentration on phase relations and microstructure of a wrought powder-metallurgy superalloy

NASA IIB-11, a candidate alloy for advanced temperature turbine engine disks, and four modifications with varying C and Hf concentrations were produced from prealloyed powders. Several notable effects of C and Hf concentration in the alloys were observed. Both the amount of the gamma-prime phase and its solvus temperature increased with decreasing C, but only the gamma-prime solvus was affected by Hf, increasing with increasing Hf. Hf also promoted a cellular gamma-prime precipitation. Hf was, however, about equally distributed between gamma-prime and gamma. Hf and C both affected the carbides formed. Increasing both promoted formation of an MC relative to that of an M6C.

Miner, R. V., Jr.↗

Computational thermomechanics for crystalline rock. Part II: Chemo-damage-plasticity and healing in strongly anisotropic polycrystals

We present a thermal–mechanical–chemical-phase field model that captures the multi-physical coupling effects of precipitation creeping, crystal plasticity, anisotropic fracture, and crack healing in polycrystalline rock at various temperature and strain-rate regimes. This model is solved via a fast Fourier transfer solver with an operator-split algorithm to update displacement, temperature and phase field, and chemical concentration incrementally. In nuclear waste disposal in salt formation, brine inside the crystal salt may migrate along the grain boundary and cracks due to the gradient of interfacial energy and pressure. This migration has a significant implication on the permeability evolution, creep deformation, and crack healing within rock salt but is difficult to incorporate implicitly via effective medium theories compared with computational homogenization. As such, we introduce a thermodynamic framework and a corresponding computational implementation that explicitly captures the brine diffusion along the grain boundary and crack at the grain scale. Meanwhile, the anisotropic fracture and healing are captured via a high-order phase field that represents the regularized crack region in which a newly derived non-monotonic driving force is used to capture the fracture and healing due to the solution–precipitation. Numerical examples are presented to demonstrate the capacity of the thermodynamic framework to capture the multiphysics material behaviors of rock salt.

42 ENGINEERING↗

Material platforms for optical metasurfaces

Optical metasurfaces are judicously engineered electromagnetic interfaces that can control and manipulate many of light’s quintessential properties, such as amplitude, phase, and polarization. These artificial surfaces are composed of subwavelength arrays of optical antennas that experience resonant light-matter interaction with incoming electromagnetic radiation. Their ability to arbitrarily engineer optical interactions has generated considerable excitement and interest in recent years and is a promising methodology for miniaturizing optical components for applications in optical communication systems, imaging, sensing, and optical manipulation. However, development of optical metasurfaces requires progress and solutions to inherent challenges, namely large losses often associated with the resonant structures; large-scale, complementary metal-oxide-semiconductor-compatible nanofabrication techniques; and incorporation of active control elements. Furthermore, practical metasurface devices require robust operation in high-temperature environments, caustic chemicals, and intense electromagnetic fields. Although these challenges are substantial, optical metasurfaces remain in their infancy, and novel material platforms that offer resilient, low-loss, and tunable metasurface designs are driving new and promising routes for overcoming these hurdles. In this review, we discuss the different material platforms in the literature for various applications of metasurfaces, including refractory plasmonic materials, epitaxial noble metal, silicon, graphene, phase change materials, and metal oxides. We identify the key advantages of each material platform and review the breakthrough devices that were made possible with each material. Finally, we provide an outlook for emerging metasurface devices and the new material platforms that are enabling such devices.

36 MATERIALS SCIENCE↗

Flat nonlinear optics with intersubband polaritonic metasurfaces

Nonlinear intersubband polaritonic metasurfaces produce some of the strongest second- and third-order nonlinear optical responses reported for condensed matter systems at infrared frequencies. These metasurfaces are fabricated as two-dimensional arrays of nanoresonators from multi-quantum-well semiconductor heterostructures, designed to produce strong nonlinear responses associated with intersubband transitions. By optimally coupling the optical modes of the nanoresonators to vertically polarized intersubband transitions in semiconductor heterostructures, one can boost the nonlinear response associated with intersubband transitions, make intersubband transitions interact with free-space radiation at normal incidence, and hence produce optically thin flat nonlinear optical elements compatible with free-space optical setups. As a result of the strong nonlinear response in these systems, significant nonlinear conversion efficiencies (>0.1 %) can be attained in deeply subwavelength optical films using modest pumping intensities of only 10–100 kW/cm 2 . Subwavelength metasurface thickness relaxes phase-matching constraints limiting the operation of bulk nonlinear crystals. Furthermore, the amplitude and phase of the nonlinear optical response in intersubband polaritonic metasurfaces can be tailored for a specific pump wavelength and a nonlinear process of interest through the co-optimization of quantum engineering of electron states in semiconductor heterostructures and photonic engineering of the metasurface nanoresonators design. Additionally, an applied voltage can dynamically control the amplitude and phase of the nonlinear optical response at a nanoresonator level. Here, we review the current state of the art in this rapidly expanding field, focusing on nonlinear processes supporting second-harmonic generation, saturable absorption, and optical power limiting.

flat optics↗

External tank gamma ray imaging telescope study. Final review, phase 2

Potential scientific uses of the external tanks were examined. An onorbit conversion of the external tank to a gamma ray telescope/spacecraft is feasible. The development time and cost are acceptable. The specific engineering research and development requirements are listed. Concepts for onorbit utilization of external tanks were developed. The tasks for phase three were summarized.

Source record↗

Exponential acceleration of macroscopic quantum tunneling in a Floquet Ising model

The exponential suppression of macroscopic quantum tunneling (MQT) in the number of elements to be reconfigured is an essential element of broken symmetry phases. This suppression is also a core bottleneck in quantum algorithms, such as traversing an energy landscape in optimization, and adiabatic state preparation more generally. In this work, we demonstrate exponential acceleration of MQT through Floquet engineering with the application of a uniform, high frequency transverse drive field. Using the ferromagnetic phase of the transverse field Ising model in one and two dimensions as a prototypical example, we identify three phenomenological regimes as a function of drive strength. For weak drives, the system exhibits exponentially decaying tunneling rates but robust magnetic order; in the crossover regime at intermediate drive strength, we find polynomial decay of tunnelling alongside vanishing magnetic order; and at very strong drive strengths both the Rabi frequency and time-averaged magnetic order are approximately constant with increasing system size. We support these claims with extensive full wavefunction and tensor network numerical simulations, and theoretical analysis. An experimental test of these results presents a technologically important and novel scientific question accessible on NISQ-era quantum computers.

Grattan, George↗

Development and Validation of Two-Phase Flow Models in MOOSE and Application to Molten Salt Reactors

Two-phase flow in Molten Salt Reactors (MSRs) is important as it impacts reactivity evolution, reactor transient response, and the removal of species dissolved in the molten salt through gas phase transfer. Therefore, accurately predicting the gas distribution and the associated liquid-gas interface area in MSRs is essential for their design and operation. Recently, we integrated two new models into Idaho National Laboratory (INL)’s Multiphysics Object-Oriented Simulation Environment (MOOSE): a multi-D generalization of a mixture drift-flux model and a Euler-Euler model. The Euler-Euler model offers higher fidelity, while the mixture drift-flux model provides greater computational efficiency, which is typically preferred for modeling reactor transients. However, the mixture model's accuracy in capturing void distribution and interfacial area in MSRs still needs to be assessed. This article begins with a description of the mathematical framework for the two-phase models implemented in MOOSE. It then presents validation of these models against relevant experimental data. Finally, both models are applied to the Molten Salt Reactor Experiment case study, analyzing various operational conditions such as different rates of fission product volatilization and diverse cover gas entrainment scenarios at the reactor pump. The article concludes by assessing the suitability of both models for capturing the two-phase flow dynamics critical to MSR operations.

42 - ENGINEERING↗

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗

Receive Mode Analysis and Design of Microstrip Reflectarrays

Traditionally microstrip or printed reflectarrays are designed using the transmit mode technique. In this method, the size of each printed element is chosen so as to provide the required value of the reflection phase such that a collimated beam results along a given direction. The reflection phase of each printed element is approximated using an infinite array model. The infinite array model is an excellent engineering approximation for a large microstrip array since the size or orientation of elements exhibits a slow spatial variation. In this model, the reflection phase from a given printed element is approximated by that of an infinite array of elements of the same size and orientation when illuminated by a local plane wave. Thus the reflection phase is a function of the size (or orientation) of the element, the elevation and azimuth angles of incidence of a local plane wave, and polarization. Typically, one computes the reflection phase of the infinite array as a function of several parameters such as size/orientation, elevation and azimuth angles of incidence, and in some cases for vertical and horizontal polarization. The design requires the selection of the size/orientation of the printed element to realize the required phase by interpolating or curve fitting all the computed data. This is a substantially complicated problem, especially in applications requiring a computationally intensive commercial code to determine the reflection phase. In dual polarization applications requiring rectangular patches, one needs to determine the reflection phase as a function of five parameters (dimensions of the rectangular patch, elevation and azimuth angles of incidence, and polarization). This is an extremely complex problem. The new method employs the reciprocity principle and reaction concept, two well-known concepts in electromagnetics to derive the receive mode analysis and design techniques. In the "receive mode design" technique, the reflection phase is computed for a plane wave incident on the reflectarray from the direction of the beam peak. In antenna applications with a single collimated beam, this method is extremely simple since all printed elements see the same angles of incidence. Thus the number of parameters is reduced by two when compared to the transmit mode design. The reflection phase computation as a function of five parameters in the rectangular patch array discussed previously is reduced to a computational problem with three parameters in the receive mode. Furthermore, if the beam peak is in the broadside direction, the receive mode design is polarization independent and the reflection phase computation is a function of two parameters only. For a square patch array, it is a function of the size, one parameter only, thus making it extremely simple.

Rengarajan, Sembiam↗

Development of a Ground Test and Analysis Protocol to Support NASA's NextSTEP Phase 2 Habitation Concepts

The NASA Next Space Technologies for Exploration Partnerships (NextSTEP) program is a public-private partnership model that seeks commercial development of deep space exploration capabilities to support extensive human spaceflight missions around and beyond cislunar space. NASA first issued the Phase 1 NextSTEP Broad Agency Announcement to U.S. industries in 2014, which called for innovative cislunar habitation concepts that leveraged commercialization plans for low Earth orbit. These habitats will be part of the Deep Space Gateway (DSG), the cislunar space station planned by NASA for construction in the 2020s. In 2016, Phase 2 of the NextSTEP program selected five commercial partners to develop ground prototypes. A team of NASA research engineers and subject matter experts have been tasked with developing the ground test protocol that will serve as the primary means by which these Phase 2 prototype habitats will be evaluated. Since 2008, this core test team has successfully conducted multiple spaceflight analog mission evaluations utilizing a consistent set of operational products, tools, methods, and metrics to enable the iterative development, testing, analysis, and validation of evolving exploration architectures, operations concepts, and vehicle designs. The purpose of implementing a similar evaluation process for the NextSTEP Phase 2 Habitation Concepts is to consistently evaluate the different commercial partner ground prototypes to provide data-driven, actionable recommendations for Phase 3.

Beaton, Kara H.↗

Pilot-Scale Testing of an Integrated Circuit for the Extraction of Rare Earth Minerals and Elements from Coal and Coal Byproducts Using Advanced Separation Technologies

The primary objective of this project was to develop and demonstrate an integrated pilot-scale circuitry for recovering high-value rare earth elements (REEs) from coal and coal byproducts. The target performance was to produce a mixed REE product with content of at least two percent by weight on a dry mass basis in a cost-effective and environmentally benign manner. During the first nine months of the project period (Phase 2 Budget Period 2), pilot plant construction was completed including all field site startup activities such as permitting, engineering design, procurement/bidding, unit fabrication, site construction, equipment installation, module assembly, safety training, and circuit shakedown. During the remaining 21 months of project period (Phase 2 Budget Period 3), detailed field-testing activities were performed including feedstock sample collection and preparation, exploratory testing, circuit modification, detailed parametric study, and performance optimization. A detailed techno-economic analysis was performed based on the pilot plant testing findings which provided various scenarios for REE production. The project successfully accomplished the proposed target performance by producing mixed rare earth oxide (REO) with greater than 90% purity by weight in a continuous pilot scale operation from two distinctly different coarse refuse materials (i.e., West Kentucky No. 13 and Fire Clay coal seams), and at least three secondary sources (i.e., heap leach process and naturally formed acid mine drainage system). Project partners included the University of Kentucky, Virginia Tech, West Virginia University, Alliance Coal, Blackhawk Mining, Mineral Refining Company, and Mineral Separation Technologies. The pilot scale test facility was constructed at a former mining complex owned by Alliance Natural Resource Partners (Alliance Coal). The site was rehabilitated to accommodate the equipment installation, construction and fabrication, electrical power requirement, water line management and containment. The process units constructed and installed included X-ray sorting unit, crushing and grinding unit, physical separation unit, acid leaching unit, solvent extraction unit, and wastewater management unit. A rare earth mineral concentration unit was constructed as a standalone unit for flexible operation. A detailed environmental assessment and control plan was carried out to identify and quantify any potential impacts of the pilot-scale processing circuitry on the human and eco-system health and well-being. Corresponding mitigation strategies and control measures were provided. A conceptual flowsheet was developed to effectively remove thorium and uranium from high purity rare earth oxide mix or any potential radionuclide enriched stream. The two distinct feedstock materials were secured from the Blackhawk Mining Complex in eastern Kentucky where the Fire Clay (Hazard No. 4) seam is processed. The West Kentucky No. 13 (Baker) coarse refuse material was collected from an active process stream at an Alliance coal preparation plant located in western Kentucky. Characterization analysis indicated that both of feed materials generated from the two sources contained >300 ppm of TREEs on a dry whole mass basis which met the requirements for a qualified feed stock. The two feedstocks were further upgraded using a dual x-ray sorter to prepare the feed material for hydrometallurgical circuit. Thermal treatment on feed material prior to leaching was found to: 1) improve the leaching recovery of REEs, 2) increase the leaching kinetics, and 3) allow the leaching reaction to occur at lower acidity. Roasting at 600°C was selected as the pre-treatment condition for both West Kentucky No. 13 and Fire Clay coarse refuse material. Over 40% of leaching recovery was achieved by roasting West Kentucky No. 13 material having a top particle size of 3 mm in the pilot scale operation using 1.2M sulfuric acid leaching at 75OC. Initial pilot scale testing involved continuous operation of the pilot plant for 94 hours. The leaching unit was operated at solid-to-liquid ratio of 1 to 10 (w/v) using 0.5M sulfuric acid solution at a temperature of 75°C. The continuous solvent extraction circuit utilized rougher and cleaner units with DEHPA and TBP as the extractants. An innovative stripping circuit was developed to accumulate the REE concentration in the stripping solution to a level above 600 ppm. A bleed stream from the recycled strip solution was treated using oxalic acid precipitation which produced a high grade rare earth oxalate. The oxalate product was roasted to remove the oxalate which produced a rare earth oxide product having a purity greater 90%. Due to high concentrations of contaminant ions in the pregnant leach solution (PLS), a modified flowsheet was developed that involved pre-concentration of the REEs using multiple stages of precipitation and redissolution. The advantage of this process was improved removal of contamination before the downstream purification process and a significant cost reduction relative to the circuit that utilized the solvent extraction process. The modified circuitry included processes involving leaching, multistage precipitation, redissolution, and oxalate precipitation followed by roasting of the oxalate product. The circuit produced a mixed REO that was 92.96% pure from the initial test. A detailed parametric test plan was carried out which involved varying key parameters including solids feed rate, acid flowrate, acid concentration, multistage precipitation pH, redissolution pH, oxalate precipitation dosage and pH. The response variables included REE recovery, contaminant recovery, REO product grade and overall chemical consumption. Test results indicated that the acid-to-solid ratio is the key parameter to leaching efficiency as performance deteriorated with an increase in solids concentration. The optimal pH determined for REE precipitation and redissolution was 6.5 and 2.5, respectively. Additional tests were conducted to further improve the flowsheet. Recirculating a portion of the PLS to the feed of the leach tanks improved the leaching performance by lowering the pH of the leaching system and reducing the contamination recovery by shortening the residence time. Moreover, the removal of Al prior to REE precipitation significantly reduced the oxalic acid consumption in the oxalate precipitation circuit. The modified circuit produced over 90% grade REO by weight from both West Kentucky No. 13 and Fire Clay coarse refuse material in pilot scale continuous test programs. A case analysis model was developed to project the REE and major contaminants concentration in each PLS stream based on the leaching condition, pH cut point, and oxalic acid dosage. A correlation was established using empirical and semi-empirical models. Using the models, chemical consumption required for each stage was predicted based on the projected performance of the hydrometallurgy circuit. After identifying the optimum conditions, validation tests were carried out for the treatment of both West Kentucky No. 13 and Fire Clay coarse refuse materials in the pilot plant. The actual circuit performance and chemical consumptions were very close to the model predictions. Other than the two coarse refuse sources, several secondary feedstocks were also tested in the pilot plant facility. A “heap leach” system was constructed using the coarse refuse material generated from cleaning the West Kentucky No. 13 seam coal. Using the two stage SX rougher and cleaner circuit, a concentrate with a grade >90% REO was produced while recovering >97% of the REEs from the heap leach PLS. Naturally generated acid mine drainage (AMD) from West Kentucky No.13 mine was processed using the multistage precipitation circuit in the pilot plant in a test conducted for a period of 32 hours. The final grade of the mix RE oxide produced from the AMD was 90.84% with an overall circuit recovery of 64%. The primary source of REE was the selective precipitation steps involving iron and aluminum rejection. The hydrophobic-hydrophilic separation (HHS) process was proven to effectively recover coal from fine waste materials. For REM recovery, the HHS process was able to produce concentrates at grades of approximately 1.8% REE on an ash basis; however, recovery values were typically low, <10%, under the optimal conditions determined in the laboratory-scale testing. Staged testing of the pilot-scale HHS process for coal recovery and semi-continuous laboratory testing for REM testing showed that a total concentration ratio of more than 15x was observed for the REM recovery process. A circuit simulation package was developed for REE extraction and purification using a spreadsheet-based platform (Microsoft Excel). The REESim circuit simulation package is configured to track the mass and volume flows of components passing through a series of unit operations specified and configured by the user. The mass rates can then be utilized by the user to determine important performance indicators such as product mass yields, concentrate purity levels, element-by-element recoveries, and so forth. The techno-economic analysis showed that the roasting and leaching operations were the most expensive capital items, each contributing approximately 30% to the total capital cost. One notable contributor to the high production costs was the low REE recovery observed in the pilot scale trials. The product basket price was shown to have a strong influence on the economic viability of the scenarios, with the scandium price being the most significant influencer. Operating cost was shown to be extremely sensitive to REE recovery, REE feed grade, and leaching acid consumption. An analysis of ten different scenarios for a 500 t/h commercial operation revealed that three were economically favorable, producing internal rates of return varying from 27.7% to 33.1% and payback periods of 4 to 5 years. The project successfully developed and demonstrated a process to recover REEs from coal and coal byproducts in a pilot-plant operation which consistently produced over 90% grade REO mix from varies types of feedstocks. Commercialization analysis showed that the technology readiness level successfully achieved TRL 6 at the end of the project and demonstrated the need and the potential for scaling the process to further advance the technologies toward the goal of providing a domestic supply of REEs at a commercial scale.

01 COAL, LIGNITE, AND PEAT↗

Joint Optimization for Transport and Bucket Loading Phases of Automated Wheel Loaders

This article investigates optimization of fuel-efficiency and productivity for automated wheel loaders. A control-oriented model for both the transport phase and bucket loading phase is proposed. Here, the vehicle model includes an automatic gear shift schedule that can be incorporated into the optimization problem. Based on the model, the multistage optimization problem is formulated to simultaneously consider all phases of a short cycle with physical constraints. Cycle time and fuel efficiency are used as the weighted performance indexes in a multiobjective cost function. Bucket fill factor is included as a constraint during the bucket loading phase. A nonlinear programming problem is created with collocation using MATLAB and CasADi. The optimization solver IPOPT solves the problem to obtain the optimal state and control trajectories, which can be used as a reference for automated wheel loaders or even as a driver advisory for human-driven wheel loaders.

42 ENGINEERING↗

FROM ENGINE TO AFTERGLOW: COLLAPSARS NATURALLY PRODUCE TOP-HEAVY JETS AND EARLY-TIME PLATEAUS IN GAMMA-RAY BURST AFTERGLOWS

We demonstrate that the steep decay and long plateau in the early phases of gamma-ray burst X-ray afterglows are naturally produced in the collapsar model, by a means ultimately related to the dynamics of relativistic jet propagation through a massive star. We present two-dimensional axisymmetric hydrodynamical simulations that start from a collapsar engine and evolve all the way through the late afterglow phase. The resultant outflow includes a jet core that is highly relativistic after breaking out of the star, but becomes baryon loaded after colliding with a massive outer shell, corresponding to mass from the stellar atmosphere of the progenitor star which became trapped in front of the jet core at breakout. The prompt emission produced before or during this collision would then have the signature of a high Lorentz factor jet, but the afterglow is produced by the amalgamated post-collision ejecta that has more inertia than the original highly relativistic jet core and thus has a delayed deceleration. This naturally explains the early light curve behavior discovered by Swift, including a steep decay and a long plateau, without invoking late-time energy injection from the central engine. The numerical simulation is performed continuously from engine to afterglow, covering a dynamic range of over 10 orders of magnitude in radius. Light curves calculated from the numerical output demonstrate that this mechanism reproduces basic features seen in early afterglow data. Initial steep decays are produced by internal shocks, and the plateau corresponds to the coasting phase of the outflow.

79 ASTRONOMY AND ASTROPHYSICS↗

Energy Efficient Engine Exhaust Mixer Model Technology

An exhaust mixer test program was conducted to define the technology required for the Energy Efficient Engine Program. The model configurations of 1/10 scale were tested in two phases. A parametric study of mixer design options, the impact of residual low pressure turbine swirl, and integration of the mixer with the structural pylon of the nacelle were investigated. The improvement of the mixer itself was also studied. Nozzle performance characteristics were obtained along with exit profiles and oil smear photographs. The sensitivity of nozzle performance to tailpipe length, lobe number, mixer penetration, and mixer modifications like scalloping and cutbacks were established. Residual turbine swirl was found detrimental to exhaust system performance and the low pressure turbine system for Energy Efficient Engine was designed so that no swirl would enter the mixer. The impact of mixer/plug gap was also established, along with importance of scalloping, cutbacks, hoods, and plug angles on high penetration mixers.

Kozlowski, H.↗

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces

Flexible nanoscale confinement is critical to understanding the role that bending fluctuations play on biological processes where soft interfaces are ubiquitous or to exploit confinement effects in engineered systems where inherently flexible 2D materials are pervasively employed. Here, using molecular dynamics simulations, we compare the phase behavior of water confined between flexible and rigid graphene sheets as a function of the in-plane density, ρ2D. We find that both cases show commensurate mono-, bi-, and trilayered states; however, the water phase in those states and the transitions between them are qualitatively different for the rigid and flexible cases. The rigid systems exhibit discontinuous transitions between an ( n )-layer and an ( n +1)-layer state at particular values of ρ2D, whereas under flexible confinement, the graphene sheets bend to accommodate an ( n )-layer and an (n+1)-layer state coexisting in equilibrium at the same density. We show that the flexible walls introduce a very different sequence of ice phases and their phase coexistence with vapor and liquid phases than that observed with rigid walls. We discuss the applicability of these results to real experimental systems to shed light on the role of flexible confinement and its interplay with commensurability effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Generalized Eulerian-Lagrangian Analysis, with Application to Liquid Flows with Vapor Bubbles

Under a NASA MSFC SBIR Phase 2 effort an analysis has been developed for liquid flows with vapor bubbles such as those in liquid rocket engine components. The analysis is based on a combined Eulerian-Lagrangian technique, in which Eulerian conservation equations are solved for the liquid phase, while Lagrangian equations of motion are integrated in computational coordinates for the vapor phase. The novel aspect of the Lagrangian analysis developed under this effort is that it combines features of the so-called particle distribution approach with those of the so-called particle trajectory approach and can, in fact, be considered as a generalization of both of those traditional methods. The result of this generalization is a reduction in CPU time and memory requirements. Particle time step (stability) limitations have been eliminated by semi-implicit integration of the particle equations of motion (and, for certain applications, the particle temperature equation), although practical limitations remain in effect for reasons of accuracy. The analysis has been applied to the simulation of cavitating flow through a single-bladed section of a labyrinth seal. Models for the simulation of bubble formation and growth have been included, as well as models for bubble drag and heat transfer. The results indicate that bubble formation is more or less 'explosive'. for a given flow field, the number density of bubble nucleation sites is very sensitive to the vapor properties and the surface tension. The bubble motion, on the other hand, is much less sensitive to the properties, but is affected strongly by the local pressure gradients in the flow field. In situations where either the material properties or the flow field are not known with sufficient accuracy, parametric studies can be carried out rapidly to assess the effect of the important variables. Future work will include application of the analysis to cavitation in inducer flow fields.

Dejong, Frederik J.↗

Space Nuclear Propulsion for Deep Space Science Missions

The use of nuclear thermal propulsion (NTP) 1 and nuclear electric propulsion (NEP) 2 systems on deep space science missions to the outer planets and into the interstellar medium 3 can yield significant spacecraft system and mission performance benefits and improvements relative to the use of conventional chemical propulsion systems. Several recent and ongoing programs are developing the technologies and systems required to realize a near-term deep space nuclear propulsion capability. NTP provides improved propulsion efficiencies compared to chemical propulsion, while also providing substantial thrust. This combination of high thrust and increased specific impulse (I_sp) provides high acceleration and extended thrusting periods, enabling greatly reduced trip-times on certain types of missions compared to various propulsive alternatives. For examples, compared to a baseline mission using chemical propulsion, NTP-powered missions to Jupiter or Uranus could deliver approximately 2.4-3.6 times more payload (in the case of Jupiter, the payload delivery is significantly larger than the Juno spacecraft). In this comparison, the higher end of the payload advantage is obtained when the trip time is held equal for the NTP-powered vehicle and a vehicle using a chemical propulsion departure stage. NTP systems are presently under development by multiple government agencies. NASA’s Space Nuclear Propulsion (SNP) project aims to demonstrate a hydrogen-fed NTP engine at 900 s specific impulse (I_sp) and approximately 10-15 klb_f of thrust. DARPA’s Demonstration Rocket for Agile Cislunar Operations (DRACO) program is targeting a demonstration of an NTP system in the cislunar space between the Earth and the Moon. An appropriately phased development plan that applies the development of the reactor technology for an NTP engine in this performance class and leverages mature, existing liquid rocket component hardware provides a path to a lower cost propulsion system that can be realized on a shorter development schedule. NEP, with high Isp in the 2,000-8,000 s range, can also provide advantages over chemical propulsion, including a much greater payload delivery mass and the flexibility for planners to trade between delivered mass and a wider window of mission trajectory options. Electric propulsion (EP) systems have demonstrated great utility, performing notably on the Dawn mission to enable rendezvous and orbital insertion at two separate bodies, Vesta and Ceres. An NEP-powered vehicle would have a similar capability to visit multiple bodies, loitering at each before moving to the next. A 10 kW_e NEP system provides a power- rich environment on the spacecraft that is simply not possible using present radioisotope power systems, giving mission planners more scientific instrument and communication hardware options. Several programs and projects are presently developing NEP systems and subsystems in the 10 kW_e power range, leveraging past reactor work and recent nuclear power generation risk-reduction demonstration activities such as the Demonstration Using Flattop Fission (DUFF) and the Kilopower Reactor Using Stirling TechnologY (KRUSTY). The goal of the Air Force Research Laboratory’s Joint Energy Technology Supplying On-Orbit Nuclear Power (JETSON) program is an in-space demonstration vehicle that has a 10 kW_e -class fission power source. These past and present efforts can be combined with the ongoing development of 10 kW_e -class electric propulsion systems (notably the NEXT-C ion thruster or the Hall-effect thrusters for Power and Propulsion Element of the Lunar Gateway) to provide a pathway to a low-cost, reliable NEP system for deep space science application.

Kurt A. Polzin↗