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34 records · Page 2

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers↗

A mineral precipitation model based on the volume of fluid method

A novel volume of fluid method is presented for mineral precipitation coupled with fluid flow and reactive transport. The approach describes the fluid-solid interface as a smooth transitional region, which is designed to provide the same precipitation rate and viscous drag force as a sharp interface. Specifically, the governing equation of mineral precipitation is discretized by an upwind scheme, and a rigorous effective viscosity model is derived around the interface. The model is validated against analytical solutions for mineral precipitation in channel and ring-shaped structures. It also compares well with interface tracking simulations of advection-diffusion-reaction problems. Here, the methodology is finally employed to model mineral precipitation in fracture networks, which is challenging due to the low porosity and complex geometry. Compared to other approaches, the proposed model has a concise algorithm and contains no free parameters. In the modeling, only the pore space requires meshing, which improves the computational effciency especially for low-porosity media.

58 GEOSCIENCES↗

Finite boundary effects on the spherical Rayleigh–Taylor instability between viscous fluids

For the Rayleigh–Taylor unstable arrangement of a viscous fluid sphere embedded in a finite viscous fluid spherical shell with a rigid boundary and a radially directed acceleration, a dispersion relation is developed from a linear stability analysis using the method of normal modes. [Formula: see text] is the radially directed acceleration at the interface. ρ i denotes the density, μ i is the viscosity, and R i is the radius, where i = 1 is the inner sphere and i = 2 is the outer sphere. The dispersion relation is a function of the following dimensionless variables: viscosity ratio [Formula: see text], density ratio [Formula: see text], spherical harmonic mode n, [Formula: see text], [Formula: see text], and the dimensionless growth rate [Formula: see text], where σ is the exponential growth rate. We show that the boundedness provided by the outer spherical shell has a strong influence on the instability behavior, which is reflected not only in the modulation of the growth rate but also in the selection of the most unstable modes that are physically possible. This outer boundary effect is quantified by the relative magnitude of the radius ratio H. We find that when H is close to unity, lower order harmonics are excluded from becoming the most unstable within a vast region of the parameter space. In other words, the effect of H has precedence over the other controlling parameters d, B, and a wide range of s in establishing what the lowest most unstable mode can be. When H ~ 1, low order harmonics can become the most unstable only for s >> 1. However, in the limit when s → ∞, we show that the most unstable mode is n = 1 and derive the dispersion relation in this limit. The exclusion of most unstable low order harmonics caused by a finite outer boundary is not realized when the outer boundary extends beyond a certain threshold length-scale in which case all modes are equally possible depending on the value of B.

74 ATOMIC AND MOLECULAR PHYSICS↗

Learning subgrid-scale models with neural ordinary differential equations

We propose a new approach to learning the subgrid-scale model when simulating partial differential equations (PDEs) solved by the method of lines and their representation in chaotic ordinary differential equations, based on neural ordinary differential equations (NODEs). Solving systems with fine temporal and spatial grid scales is an ongoing computational challenge, and closure models are generally difficult to tune. Machine learning approaches have increased the accuracy and efficiency of computational fluid dynamics solvers. In this approach neural networks are used to learn the coarse- to fine-grid map, which can be viewed as subgrid-scale parameterization. We propose a strategy that uses the NODE and partial knowledge to learn the source dynamics at a continuous level. Our method inherits the advantages of NODEs and can be used to parameterize subgrid scales, approximate coupling operators, and improve the efficiency of low-order solvers. Numerical results with the two-scale Lorenz 96 ODE, the convection-diffusion PDE, and the viscous Burgers' PDE are used to illustrate this approach.

97 MATHEMATICS AND COMPUTING↗

Fluid dynamic and thermal performance of a slotted cylinder at low Reynolds number

The fluid dynamic and thermal performance of a circular cylinder with a slot parallel to the flow is numerically investigated. The study utilized the semi-implicit finite volume multi-material algorithm MPM-ICE, a component of the Uintah framework. The normalized slot width s/D ranges from 0.1 - 0.3, introducing an additional heat transfer surface area between ~ 10 and ~ 50%, and a mass reduction between ~ 13 and ~ 38% in the cylinder. We assumed two-dimensional incompressible flow and simulated a Reynolds number Re D between 100 and 1000. The slotted cylinders are found to have a total drag force reduction up to ~ 45%, compared to a solid cylinder despite the additional viscous drag force in the slot. Convection heat transfer is enhanced up to ~ 70%. Further, the slotted cylinder performance index, defined as the ratio of the heat rate to the drag force, increases up to maximum of ~ 3, indicating better overall thermal fluid performance. An entropy analysis showed the best performance index occurs at the highest Re D . Correlations for drag coefficient and Nusselt number are proposed along with an entropy optimization method.

42 ENGINEERING↗

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗

Fueling limits in a cylindrical viscosity-limited reactor

Recently, a method to achieve a “natural hot-ion mode” was suggested by utilizing ion viscous heating in a rotating plasma with a fixed boundary. We explore the steady-state solution to the Braginskii equations and find the parameter regime in which a significant temperature difference between ions and electrons can be sustained in a driven steady state. Here, the threshold for this effect occurs at ρ i ≳ 0.1R. An analytic, leading order low flow solution is obtained, and a numerical, moderate Mach number M ≲ 2 is investigated. The limitation is found to be at moderate Mach numbers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Design and Production for Maximum Structural Efficiency With Respect to Fiber Orientation With Increased Understanding of Hybrid Fiber Flow Behavior

Discontinuous fiber-reinforced thermoplastic composites have gained considerable attention in automotive, aerospace, and other industries, due to their high-rate of production combined with their ability to attain complex and intricate shapes. Among other high-rate thermoplastic manufacturing processes, injection-molding is one of the most common manufacturing methods due to fast production and high surface finishing of complex geometries. Fiber orientation in discontinuous fiber composites plays a pivotal role in determining the mechanical, electrical, and thermomechanical properties, underscoring the necessity to comprehend fiber orientation in injection molded parts. Among different fiber types, glass and carbon fibers are most common in the composite industries. The recent trend of hybrid composites comprising both glass fiber (GF) and carbon fiber (CF) is also gaining importance in the automotive industry. Hybrid fiber options allow designers to optimize the balance between glass and carbon fibers by leveraging the high durability and low cost of GF while the strength and lightweight properties of CF. Consequently, comparing the fiber oriented distribution (FOD) of injection molded composites containing GF, CF, and a hybrid of GF/CF is critical to investigating the local mechanical properties of intricate structures for high-end applications. In Phase I of this project, FOD in injection-molded panels with respect to distance from the gate was analyzed using X-ray computed tomography (X-CT) for GF, CF, and hybrid CF/GF (CGF) reinforced nylon 66. To understand the reason behind the FOD with different fiber types, computational fluid dynamics (CFD) and rheology were performed. Samples were extracted at three locations: near the gate, center, and opposite end. Thickness of the layers of typical skin-shell-core type FOD varies with fiber type and location. GF achieved flow direction alignment (in shell) earlier than viscous CF and CGF near the gate, whereas CF showed the highest flow-direction alignment at the center due to shear induced orientation. At the opposite end, GF experienced more backflow than others indicating faster mold filling owing to its lower viscosity. Hybrid CGF exhibited GF-dominated center and CF-dominated end region. The numerical model used to obtain FOD and rheological predictions for the CF and GF composites served to corroborate the trends observed in the experimental trials. The FOD responses across fiber types and location were reflected in their longitudinal and transverse properties. Only GF showed higher longitudinal modulus over transverse modulus near the gate attributed to rapid alignment, whereas CF and CGF exhibited opposite trend. However, fountain flow enhanced the longitudinal modulus over transverse modulus with the distance for all, particularly for CF. This study offers insights into mold filling behavior of different fibers which are critical in optimizing injection molding conditions for tailored final properties.

36 MATERIALS SCIENCE↗

The origin of the Stokes–Einstein relation in simple dense liquids

Here, we investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, originally derived from a hydrodynamic model of a macroscopic particle in a viscous medium, can describe the microscopic-scale liquid dynamics still eludes understanding. We introduce a new universal measure of structural relaxation in a system of N identical particles based on an explicit decomposition of the configuration space into N! congruent convex polyhedra. This measure makes it possible to quantify the correlation between two distinct particle configurations in terms of their minimal Euclidean distance, optimized with respect to particle permutations. Using this measure alongside a model of independent random walkers under the single-occupancy constraint, we derive a master equation that quantifies the SE relation. It allows us to demonstrate that the universal relation between structural relaxation and diffusion in simple dense liquids is caused by two conditions: (a) the confinement of the dominant density fluctuations to the first coordination shell, manifested by de Gennes narrowing, and (b) Gaussianity of the diffusion process; the former is shown to be violated in low-density fluids, and the latter is known to be violated in supercooled liquids.

Physics - Condensed matter physics↗

Pronghorn Porous Media Model Validation with Pressure Drop Measurements

The verification and validation (V&V) of Pronghorn is imperative to assert its accuracy when predicting the fluid velocity, temperature, and pressure in high temperature gas-cooled reactors. Pronghorn is a coarse-mesh, intermediate-fidelity, and multidimensional thermal-hydraulics (TH) code developed by the Idaho National Laboratory (INL). New pebble bed experiments are used to observe the details of the fluid motion and pressure drop in the porous bed under the reactor normal operation. This paper focuses on the validation of the Pronghorn compressible and incompressible Navier-Stokes equations using the pressure drop measurements performed at the engineering-scale pebble bed facility at the Texas A&M university (TAMU). Various pressure drop correlations and porosity functions are implemented in both Pronghorn and STAR-CCM+ to compare the pressure drop due to the combined viscous and inertial resistances in the porous bed. The correlations accounting for the near-wall effect are also utilized to observe if the pressure drop estimates can be improved. Pronghorn porous media models predict the pressure drop well relative to the STAR-CCM+ simulation results and 1D correlations, and both the finite element method (FEM) and finite volume method (FVM) perform accurately. Pronghorn models are also validated with the experimental measurements given the different Reynolds number ranges and specific aspect ratios. The likelihood of the statistical significance between the pressure drop measurements and specific correlations or simulations is low provided that the overlap of their confidence intervals is more than the half of a single arm. Several validation metrics are reasonable in regard to the similar studies from other literature. The precise average pebble bed porosity estimation has much impact on the pressure drop, and the Foumeny and Montillet (dense packing) models carry out the accurate pressure drop prediction by considering the near-wall effect.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Two-Phase Fluid Flow Properties of Rough Fractures With Heterogeneous Wettability: Analysis With Lattice Boltzmann Simulations

Fractures are conduits for fluid flow in low-permeability geological formations. Multiphase flow properties of fractures are important in natural processes and in engineering applications such as the evaluation of the sealing capacity of caprocks and productivity of hydrocarbon-bearing tight rocks. Investigations of flow and transport through fractures typically focus on the effects of fracture geometric and mechanical factors such as aperture, roughness, and compressibility. The wettability of the fracture surfaces and its influence on microscale interfacial phenomena and macroscale effective transport properties are seldom studied. In this study, we investigated the effect of heterogeneous wetting properties on the displacement of water by supercritical CO2 through a series of lattice Boltzmann method simulations. The results show the evolution of the CO2 plume within a fracture is controlled by both the roughness of the aperture field and the wetting distribution. We combined these factors into a capillary pressure map that can be related to the macroscopic flow behavior of the fracture. We observed that heterogeneous wetting distributions promote the residual trapping of water where lower capillary pressures allowed for isolated water pockets in higher capillary pressure zones. Analysis of fracture unsteady relative permeability shows the effect of wetting on permeability evolution and provides support for the viscous-coupling relative permeability model. Finally, analysis of the steady-state relative permeability and saturation demonstrates a strong correlation between permeability and the standard deviation of the capillary pressure field. Thus, characterizing the distribution of wetting properties of fractures is crucial to understanding multiphase fracture flow and transport properties.

58 GEOSCIENCES↗

Simulations of biomass compression-screw feeding using a compressible non-Newtonian constitutive model

There is global interest in the conversion of biomass into sustainable low-carbon-footprint fuels and chemicals as an alternative to non-renewable fossil feedstocks. Feeding biomass solids into pressurized reactors is one of the key steps in biomass conversion. Predicting mechanical failure and energy requirements for this step helps avoid upstream processing bottlenecks and enables efficient operation of a biorefinery. Here, in this work, we developed a predictive computational model for biomass screw feeders that capture the highly viscous, non-Newtonian and compressible behavior of biomass slurries. Biomass compressible behavior is formulated by an equation of state and the non-Newtonian rheology is represented by a density-dependent viscosity model. Experimental data from two compression screw-feeder systems are presented as a validation for our model. Our model successfully predicted the location of the compressed biomass “plug”, biomass flow rate, and the required torque at different operating conditions for the experimental conditions studied in this work.

09 BIOMASS FUELS↗

Focused wave interactions with floating structures: a blind comparative study

The paper presents results from the Collaborative Computational Project in Wave Structure Interaction (CCP-WSI) Blind Test Series 2. Without prior access to the physical data, participants, with numerical methods ranging from low-fidelity linear models to fully non-linear Navier-Stokes (NS) solvers, simulate the interaction between focused wave events and two separate, taut-moored, floating structures: a hemispherical-bottomed cylinder and a cylinder with a moonpool. The ‘blind’ numerical predictions for heave, surge, pitch and mooring load, are compared against physical measurements. Dynamic time warping is used to quantify the predictive capability of participating methods. In general, NS solvers and hybrid methods give more accurate predictions; however, heave amplitude is predicted reasonably well by all methods; and a WEC-Sim implementation, with CFD-informed viscous terms, demonstrates comparable predictive capability to even the stronger NS solvers. Large variations in the solutions are observed (even among similar methods), highlighting a need for standardisation in the numerical modelling of WSI problems.

42 ENGINEERING↗

First Ever Field Pilot on Alaska's North Slope to Validate the Use of Polymer Floods for Heavy Oil EOR a.k.a Alaska North Slope Field Laboratory (ANSFL)

Alaska’s high viscosity oil resources that range between 20–30+ billion barrels represent about a third of known North Slope original oil in place (OOIP). These resources are primarily concentrated in the Schrader Bluff formation (also called West Sak on the Western North Slope) and Ugnu reservoirs and are categorized as “viscous oils” and “heavy oils” owing to their in-situ viscosities between 5–10,000 cP and up to a million+ cP respectively. The viscous oil deposits are relatively deeper (2,000 – 5,000 ft), whereas the heavy oils are somewhat shallower (2,000 – 4,000 ft). The typically shallow depths and the proximity to the continuous permafrost results in relatively lower formation temperatures and pressures, and consequently higher viscosities. The vertical depth vs. viscosity delineated in Paskvan et al. (2016) differentiates the viscous and heavy oils. As depicted in Paskvan et al. (2016), currently the main focus (referred to as “developing”) is on the viscous oils in the Schrader Bluff formation in the Milne Point Unit (MPU). Notwithstanding this Alaska North Slope (ANS) specific categorization, we use the industry adopted, all-inclusive term “heavy oil” for all high viscosity oils. Resource characterization and additional details can be found in topical publications of Paskvan et al. (2016) and Targac et al. (2005). Despite the vast resource base, the development pace, vis-à-vis the production of heavy oils has been very slow and limited due to multiple factors such as cost, logistics, challenging arctic environment, poor waterflood sweep efficiency due to mobility contrasts, and significantly high minimum miscibility pressures (MMP). Most importantly, typical or standard thermal methods that are commonplace elsewhere (Canada, California) are inapplicable due to the continuous permafrost. As a consequence, cumulative production of heavy and viscous oils is a little over 1% of OOIP slope wide and currently, there is hardly any production from Ugnu. However, on a broader level, these unfavorable factors are outweighed by the fact that (1) these resources, within the established infrastructure, are too large to ignore because of their strategic importance to the Nation and the State of Alaska and (2) Prudhoe Bay type diluent crude oil is still available for heavy oil transport through the Trans Alaska Pipeline System (TAPS). Similarly, from a reservoir standpoint, the following factors also are important offsets: (1) favorable rock characteristics of Schrader Bluff; (2) the promise demonstrated by the initial scoping studies (Seright 2010, 2011) suggesting significant increase of heavy oil recovery using polymer flooding; (3) successful field implementation in Canada, China and elsewhere in the world, and (4) availability of the existing pairs of horizontal injector-producer in Schrader Bluff The foregoing was recognized as the best readily available opportunity for significant investment by the US Department of Energy and the field operator Hilcorp Alaska LLC to conduct the first ever field scale experiment to test the polymer flooding technology to unlock the vast heavy oil resources on ANS. With this primary goal in mind, the research team embarked on a ~4.5 years long project that focused on the field polymer pilot complemented by supporting laboratory and simulation studies. As documented in this final report, over the course of the project, many lessons have been learned and valuable field and supporting laboratory data has been collected, which also is complemented by numerical reservoir simulations. We have been able to establish the injectivity of polymer solution, evidence of significant reduction in the water cut of previously waterflooded pattern, effective propagation of a hydrolyzed polyacrylamide (HPAM), benefits of low salinity water, provide practical guidance on handling of produced fluids containing breakthrough polymer, fit-for-purpose forecast-worthy history matched simulation model, polymer EOR benefit of 700-1000 bopd over waterflood, and most importantly a low polymer utilization factor of ~1.7 lb/stb. In summary this project is deemed as a scientific, technical and economic success, having met all objectives, fulfilled deliverables and within budget, providing impetus to apply polymer EOR throughout the Milne Point Field paving the way for even heavier viscosity oils in the Ugnu area, eventually extending the economic life of TAPS.

02 PETROLEUM↗

Chiral propulsion: The method of effective boundary conditions

We propose to apply an “effective boundary condition” method to the problem of chiral propulsion. For the case of a rotating helix moving through a fluid at a low Reynolds number, the method amounts to replacing the original helix (in the limit of small pitch) by a cylinder, but with a special kind of partial slip boundary conditions replacing the non-slip boundary conditions on the original helix. These boundary conditions are constructed to reproduce far-field velocities of the original problem and are defined by a few parameters (slipping lengths) that can be extracted from a problem in planar rather than cylindrical geometry. We derive the chiral propulsion coefficients for spirals, helicoids, helically modulated cylinders and some of their generalizations using the introduced method. In the case of spirals, we compare our results with the ones derived by Lighthill and find a very good agreement. Here, the proposed method is general and can be applied to any helical shape in the limit of a small pitch. Furthermore, we have established that for a broad class of helical surfaces the dependence of the chiral propulsion on the helical angle θ is universal, x ~ cos θ sin 2θ with the maximal propulsion achieved at the universal angle θ m = tan –1 (1/√2) ≈ 35.26°.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗