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DOE OSTI2024

Closed‐Loop Recycling of Mixed Plastics of Polyester and CO 2 ‐Based Polycarbonate to a Single Monomer

Abstract Physical blending is an effective strategy for tailoring polymeric materials to specific application requirements. However, physically blended mixed plastics waste adds additional barriers in mechanical or chemical recycling. This difficulty arises from the intricate requirement for meticulous sorting and separation of the various polymers in the inherent incompatibility of mixed polymers during recycling. To overcome this impediment, this work furthers the emerging single‐monomer – multiple‐materials approach through the design of a bifunctional monomer that can not only orthogonally polymerize into two different types of polymers – specifically lactone‐based polyester and CO 2 ‐based polycarbonate – but the resultant polymers and their mixture can also be depolymerized back to the single, original monomer when facilitated by catalysis. Specifically, the lactone/epoxide hybrid bifunctional monomer (BiL O ) undergoes ring‐opening polymerization through the lactone manifold to produce polyester, PE(BiL O ), and is also applied to ring‐opening copolymerization with CO 2 , via the epoxide manifold, to yield polycarbonate, PC(BiL O ). Remarkably, a one‐pot recycling process of a BiL O ‐derived PE/PC blend back to the constituent monomer BiL O in >99 % selectivity was achieved with a superbase catalyst at 150 °C, thereby effectively obviating the requirement for sorting and separation typically required for recycling of mixed polymers.

Shi, Changxia↗

DOE OSTI2024

Closed‐Loop Recycling of Mixed Plastics of Polyester and CO 2 ‐Based Polycarbonate to a Single Monomer

Chemistry↗

DOE OSTI2024

Kaon mixing beyond the standard model with physical masses

We present nonperturbative results for beyond the standard model kaon mixing matrix elements in the isospin symmetric limit ( m u = m d ) of QCD, including a complete estimate of all dominant sources of systematic error. Our results are obtained from numerical simulations of lattice QCD with N f = 2 + 1 flavors of dynamical domain wall fermions. For the first time, these quantities are simulated directly at the physical pion mass m π ∼ 139 MeV for two different lattice spacings. We include data at three lattice spacings in the range a = 0.11 – 0.07 fm and with pion masses ranging from the physical value up to 450 MeV. Compared to our earlier work, we have added both direct calculations at physical quark masses and a third lattice spacing making the removal of discretization effects significantly more precise and eliminating the need for any significant mass extrapolation beyond the range of simulated data. We renormalize the lattice operators nonperturbatively using RI-SMOM off-shell schemes. These schemes eliminate the need to model and subtract nonperturbative pion poles that arises in the RI-MOM scheme and, since the calculations are performed with domain wall fermions, the unphysical mixing between chirality sectors is suppressed. Our results for the bag parameters in the MS ¯ scheme at 3 GeV are B K ≡ B 1 = 0.5240 ( 17 ) ( 54 ) , B 2 = 0.4794 ( 25 ) ( 35 ) , B 3 = 0.746 ( 13 ) ( 17 ) , B 4 = 0.897 ( 02 ) ( 10 ) and B 5 = 0.6882 ( 78 ) ( 94 ) , where the first error is from lattice uncertainties and the second is the uncertainty due to the perturbative matching to MS ¯ . Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1981

A three-dimensional simulation of transition and early turbulence in a time-developing mixing layer

The physics of the transition and early turbulence regimes in the time developing mixing layer was investigated. The sensitivity of the mixing layer to the disturbance field of the initial condition is considered. The growth of the momentum thickness, the mean velocity profile, the turbulence kinetic energy, the Reynolds stresses, the anisotropy tensor, and particle track pictures of computations are all examined in an effort to better understand the physics of these regimes. The amplitude, spectrum shape, and random phases of the initial disturbance field were varied. A scheme of generating discrete orthogonal function expansions on some nonuniform grids was developed. All cases address the early or near field of the mixing layer. The most significant result shows that the secondary instability of the mixing layer is produced by spanwise variations in the straining field of the primary vortex structures.

Cain, A. B.↗

DOE OSTI2025

Numerical simulation of flow and mixing in fracture intersections

Fluid transport through fractured geological formations is strongly influenced by the redistribution of solutes at fracture intersections. In this study, we perform detailed numerical simulations of flow and scalar transport within the intersection of two smooth, planar fractures. The analysis focuses on the mixing ratio, the proportion of solute flux exiting along the outlet branch aligned with the primary inlet flow direction, relative to the total solute flux at the outlets. We systematically investigate how the mixing ratio varies with four key parameters: Peclet number, Reynolds number, flow rate ratio between outlet branches, and fracture intersection angle. Results show that the mixing ratio decreases with increasing Peclet number and outlet flow rate ratio, consistent with reduced diffusive spreading and enhanced streamline routing. While low Reynolds numbers have minimal impact, inertial effects at higher Reynolds numbers significantly increase the mixing ratio. Additionally, acute and obtuse intersection angles alter flow partitioning and modify the solute distribution at the outlets. These findings provide a quantitative basis for incorporating physically realistic mixing behavior—intermediate between complete mixing and streamline-following assumptions—into network-scale transport models. The results have direct relevance to subsurface energy systems, including geothermal energy production, carbon sequestration, and contaminant remediation.

58 GEOSCIENCES↗

DOE OSTI2020

A passive model for the evolution of subgrid-scale instabilities in turbulent flow regimes

In this work, a zero-dimensional model for the development of turbulent mixing layers driven by Rayleigh–Taylor (RT) or Richtmyer–Meshkov (RM) instabilities is presented, for application in Reynolds-Averaged Navier–Stokes (RANS) simulations. The model approximates the behavior of the turbulent mixing layer at a passively advected tracer particle that sits on the material interface of interest in the simulation, and is used to provide initial conditions for the RANS model once the mixing layer width has developed to a size that may be resolved on the computational mesh. The model relies on approximations to the Besnard–Harlow–Rauenzahn (BHR) RANS closure equations and is thus consistent the turbulent development of the mixing layer, unlike previous models of this type which have focused on the early-time laminar development of RT or RM instabilities. These instabilities will often grow through an initially laminar state before developing into turbulence, and criteria for switching from an existing laminar model to the proposed turbulent model are considered. The proposed model reproduces the mixing layer development of RT and RM instabilities seen in mixed width resolving BHR RANS simulations to a reasonable degree of accuracy, and relaxes the need for the RANS simulation to resolve the mixed width as soon as the mixing layer becomes turbulent, which may be impractical in cases where the mixing layer grows through a wide range of scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Simulating physical and biogeochemical dynamics of the Arctic Ocean [Slides]

Ocean physics (currents, mixing, air-sea transfer of heat and gases) and biogeochemistry (carbon and oxygen cycles, ecosystem dynamics, nutrient distributions) are tightly coupled. We used the DOE-developed Energy Exascale Earth System Model (E3SM) to simulate physical and biogeochemical dynamics of the global ocean, with an emphasis on the western North Pacific. In particular, we used the grid refinement capability of E3SM’s ocean component (LANL-developed MPASOcean) to quantify the effect of model resolution on the carbon and oxygen cycles using a pair of century-long simulations that differ only in the western North Pacific grid. Regional grid refinement has a noticeable impact on biogeochemistry. Distribution of important nutrients (such as nitrate) changes the amount of photosynthesis by phytoplankton, which in turn affects air-sea transfer of CO2 and the local carbon cycle.

58 GEOSCIENCES↗

DOE OSTI2023

Turbulent dynamo action and its effects on the mixing at the convective boundary of an idealized oxygen-burning shell

Convection is one of the most important mixing processes in stellar interiors. Hydrodynamic mass entrainment can bring fresh fuel from neighboring stable layers into a convection zone, modifying the structure and evolution of the star. Because flows in stellar convection zones are highly turbulent, multidimensional hydrodynamic simulations are fundamental to accurately capture the physics of mixing processes. Under some conditions, strong magnetic fields can be sustained by the action of a turbulent dynamo, adding another layer of complexity and possibly altering the dynamics in the convection zone and at its boundaries. In this study, we used our fully compressible S EVEN -L EAGUE H YDRO code to run detailed and highly resolved three-dimensional magnetohydrodynamic simulations of turbulent convection, dynamo amplification, and convective boundary mixing in a simplified setup whose stratification is similar to that of an oxygen-burning shell in a star with an initial mass of 25 M ⊙ . We find that the random stretching of magnetic field lines by fluid motions in the inertial range of the turbulent spectrum (i.e., a small-scale dynamo) naturally amplifies the seed field by several orders of magnitude in a few convective turnover timescales. During the subsequent saturated regime, the magnetic-to-kinetic energy ratio inside the convective shell reaches values as high as 0.33, and the average magnetic field strength is ∼10 10 G. Such strong fields efficiently suppress shear instabilities, which feed the turbulent cascade of kinetic energy, on a wide range of spatial scales. The resulting convective flows are characterized by thread-like structures that extend over a large fraction of the convective shell. The reduced flow speeds and the presence of magnetic fields with strengths up to 60% of the equipartition value at the upper convective boundary diminish the rate of mass entrainment from the stable layer by ≈20% as compared to the purely hydrodynamic case.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Direct Experimental Proof of the Principal Role of Reduced High-Mode Hydrodynamic Mix in Recent Ignition Success on NIF

This Letter details the role of reduced hydrodynamic mix in achieving the first fusion plasma to satisfy the Lawson criterion for ignition. Using novel 3D measurements of the temperature and density of the burning deuterium-tritium plasma across a series of experiments, we demonstrate that hydrodynamic mixing from small-scale capsule defects was a key degradation mechanism inhibiting ignition. A series of five layered deuterium-tritium experiments using 1.9 MJ of laser energy demonstrates a 2 × reduction of the thermonuclear yield when a lower quality capsule, typical of preignition experiments, is used. Radiation hydrodynamic calculations consistent with the observed mix profile show that the mixed fuel’s reduced compression and increased radiative loss explain the yield reduction. Furthermore, a hydroscaling argument suggests that a ∼ 3 MJ laser would be needed to reach ignition with such a capsule, well beyond the current capabilities of high energy laser systems. As such, this Letter gives critical insight into the physics of mix in self-heated fusion plasmas and establishes a foundation to evaluate capsule quality needs of future inertial fusion designs that aim at ignition and high gain.

High-energy-density plasmas↗

DOE OSTI2021

Local indistinguishability and incompleteness of entangled orthogonal bases: Method to generate two-element locally indistinguishable ensembles

Highlights: • Local indistinguishability of orthogonal quantum states. • Bipartite and multipartite quantum ensembles. • Unextendible entangled bases and uncompletable entangled bases. • Two-element locally indistinguishable quantum ensembles. • Multiparty unextendible entangled bases with unextendibility in all partitions. We relate the phenomenon of local indistinguishability of orthogonal states with the properties of unextendibility and uncompletability of entangled bases for bipartite and multipartite quantum systems. We prove that all two-qubit unextendible entangled bases are of size three and they cannot be perfectly distinguished by separable measurements. We identify a method of constructing two-element orthogonal ensembles, based on the concept of unextendible entangled bases, that can potentially lead to information sharing applications. Two-element ensembles form the fundamental unit of ensembles, and yet does not offer locally indistinguishable ensembles for pure state elements. Going over to mixed states does open this possibility, but can be difficult to identify. The method provided using unextendible entangled bases can be used for their systematic generation. In multipartite systems, we find a class of unextendible entangled bases for which the unextendibility property remains conserved across all bipartitions. We also identify nonlocal operations, local implementation of which require entangled resource states from a higher-dimensional quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1979

A fast semi-implicit algorithm for problems of mixed type

Certain physical processes are modeled by partial differential equations which are parabolic over part of the domain and elliptic over the remainder. A family of semi-implicit algorithms which are well suited to initial-boundary value problems of this mixed type is discussed. One important feature of these algorithms is the use of an approximate inverse for the solution of the implicit linear system. A strong error analysis results in an estimate of the total error as a function of approximate inverse error e and time step h.

Frederickson, P. O.↗

DOE OSTI2025

Implementation and Evaluation of Physics-Driven Dynamic Entrainment-Mixing Parameterization in a Climate Model and Its Impact on Low-Cloud Simulation

The turbulent entrainment-mixing process in the Community Earth System Model version 1.2 (CESM1.2) is assumed to follow the extremely inhomogeneous entrainment-mixing. However, different entrainment-mixing scenarios can occur in real clouds. To address this deficiency, a unifying parameterization that represents different entrainment-mixing processes is implemented and evaluated in CESM1.2. The results indicate that the homogeneous mixing degree values simulated by the new parameterization in CESM1.2 are predominantly greater than 50%, suggesting a tendency toward homogeneous mixing. Compared to the extremely inhomogeneous mixing mechanism, the new parameterization increases the cloud droplet number concentration (Nc). More importantly, the new parameterization improves low-cloud fraction (CLDLOW) simulation in Northwest Pacific (NWP) and Southeast Pacific (SEP) regions, with relative improvements of 2.95% and 4.17%, respectively. Furthermore, the improvements reach up to 44.6% and 16.2% in the NWP and SEP regions, respectively, when considering the relationship between N c and CLDLOW. Further analysis reveals that the new parameterization enhances cloud optical depth, longwave radiative cooling effect, net condensation rate, cloud water mixing ratio, lower-troposphere stability, and CLDLOW by increasing N c . Additionally, these results underscore the importance of improving entrainment-mixing parameterization in climate models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

The need for multicomponent dust attenuation in modeling nebular emission: Constraints from SDSS-IV MaNGA

A fundamental assumption adopted in nearly every extragalactic study that analyzes optical emission lines is that the attenuation of different emission lines can be described by a single attenuation curve, scaled by a single reddening parameter, usually E(B - V). Here we show this assumption fails in many cases with important implications for derived results. We developed a new method to measure the differential nebular attenuation among three kinds of transitions: the Balmer lines of hydrogen; high-ionization transitions (> 13.6 eV) including [Ne III], [O III], and [S III]; and low-ionization transitions (≲13.6 eV) including [O II], [N II], and [S II]. This method bins the observed data in a multidimensional space spanned by attenuation-insensitive line ratios. Within each small bin, the variations in nebular parameters such as the metallicity and ionization parameter are negligible compared to the variation in the nebular attenuation. This allowed us to measure the nebular attenuation using both forbidden lines and Balmer lines. We applied this method to a sample of 2.4 million star-forming (SF) spaxels from the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey. We found that the attenuation of high ionization lines and Balmer lines can be well described by a single Fitzpatrick (1999, PASP, 111, 63) extinction curve with R V = 3.1. However, no single attenuation curve can simultaneously account for these transitions and the derived attenuation of low-ionization lines. This strongly suggests that different lines have different effective attenuations, likely because spectroscopy at hundreds of parsecs to kiloparsecs of resolution mixes multiple physical regions that exhibit different intrinsic line ratios and different levels of attenuation. As a result, the assumption that different lines follow the same attenuation curve breaks down. Using a single attenuation curve determined by Balmer lines to correct attenuation-sensitive forbidden line ratios could bias the nebular parameters derived by 0.06–0.25 dex at A V = 1, depending on the details of the dust attenuation model. Observations of a statistically large sample of H II regions with high spatial resolutions and large spectral coverage are vital for improved modeling and deriving accurate corrections for this effect.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

Silicone azide fireproof material

Finely powdered titanium oxide was added to silicone azide as the sintering agent to produce a nonflammable material. Mixing proportions, physical properties, and chemical composition of the fireproofing material are included.

Source record↗

NASA NTRS1994

The roles of vertical mixing, solar radiation, and wind stress in a model simulation of the sea surface temperature seasonal cycle in the tropical Pacfic Ocean

The climatological seasonal cycle of sea surface temperature (SST) in the tropical Pacific is simulated using a newly developed upper ocean model. The roles of vertical mixing, solar radiation, and wind stress are investigated in a hierarchy of numerical experiments with various combinations of vertical mixing algorithms and surface-forcing products. It is found that the large SST annual cycle in the eastern equatorial Pacific is, to a large extent, controlled by the annually varying mixed layer depth which, in turn, is mainly determined by the competing effects of solar radiation and wind forcing. With the application of our hybrid vertical mixing scheme the model-simulated SST annual cycle is much improved in both amplitude and phase as compared to the case of a constant mixed layer depth. Beside the strong effects on vertical mixing, solar radiation is the primary heating term in the surface layer heat budget, and wind forcing influences SST by driving oceanic advective processes that redistribute heat in the upper ocean. For example, the SST seasonal cycle in the western Pacific basically follows the semiannual variation of solar heating, and the cycle in the central equatorial region is significantly affected by the zonal advective heat flux associated with the seasonally reversing South Equatorial Current. It has been shown in our experiments that the amount of heat flux modification needed to eliminate the annual mean SST errors in the model is, on average, no larger than the annual mean uncertainties among the various surface flux products used in this study. Whereas a bias correction is needed to account for remaining uncertainties in the annual mean heat flux, this study demonstrates that with proper treatment of mixed layer physics and realistic forcing functions the seasonal variability of SST is capable of being simulated successfully in response to external forcing without relying on a relaxation or damping formulation for the dominant surface heat flux contributions.

Chen, Dake↗

NASA NTRS1997

Unsteady Flow Field in a Multistage Axial Flow Compressor

The flow field in a multistage compressor is three-dimensional, unsteady, and turbulent with substantial viscous effects. Some of the specific phenomena that has eluded designers include the effects of rotor-stator and rotor-rotor interactions and the physics of mixing of velocity, pressure, temperature and velocity fields. An attempt was made, to resolve experimentally, the unsteady pressure and temperature fields downstream of the second stator of a multistage axial flow compressor which will provide information on rotor-stator interaction effects and the nature of the unsteadiness in an embedded stator of a three stage axial flow compressor. Detailed area traverse measurements using pneumatic five hole probe, thermocouple probe, semi-conductor total pressure probe (Kulite) and an aspirating probe downstream of the second stator were conducted at the peak efficiency operating condition. The unsteady data was then reduced through an ensemble averaging technique which splits the signal into deterministic and unresolved components. Auto and cross correlation techniques were used to correlate the deterministic total temperature and velocity components (acquired using a slanted hot-film probe at the same measurement locations) and the gradients, distributions and relative weights of each of the terms of the average passage equation were then determined. Based on these measurements it was observed that the stator wakes, hub leakage flow region, casing endwall suction surface corner region, and the casing endwall region away from the blade surfaces were the regions of highest losses in total pressure, lowest efficiency and highest levels of unresolved unsteadiness. The deterministic unsteadiness was found to be high in the hub and casing endwall regions as well as on the pressure side of the stator wake. The spectral distribution of hot-wire and kulite voltages shows that at least eight harmonics of all three rotor blade passing frequencies are present at this measurement location. In addition to the basic three rotor blade passing frequencies (R1, R2 and R3) and their harmonics, various difference frequencies such as (2R1 -R2) and (2R3-R2) and their harmonics are also observed. These difference frequencies are due to viscous and potential interactions between rotors 1, 2 and 3 which are sensed by both the total pressure and aspirating probes at this location. Significant changes occur to the stator exit flow features with passage of the rotor upstream of the stator. Because of higher convection speeds of the rotor wake on the suction surface of the downstream stator than on the pressure side, the chopped rotor wake was found to be arriving at different times on either side of the stator wake. As the rotor passes across the stator.

Suryavamshi, N.↗

NASA NTRS2000

Towards Solving the Mixing Problem in the Decomposition of Geophysical Time Series by Independent Component Analysis

The use of the Principal Component Analysis technique for the analysis of geophysical time series has been questioned in particular for its tendency to extract components that mix several physical phenomena even when the signal is just their linear sum. We demonstrate with a data simulation experiment that the Independent Component Analysis, a recently developed technique, is able to solve this problem. This new technique requires the statistical independence of components, a stronger constraint, that uses higher-order statistics, instead of the classical decorrelation a weaker constraint, that uses only second-order statistics. Furthermore, ICA does not require additional a priori information such as the localization constraint used in Rotational Techniques.

Aires, Filipe↗

NASA NTRS2001

Rotation of EOFs by the Independent Component Analysis: Towards A Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

The Independent Component Analysis is a recently developed technique for component extraction. This new method requires the statistical independence of the extracted components, a stronger constraint that uses higher-order statistics, instead of the classical decorrelation, a weaker constraint that uses only second-order statistics. This technique has been used recently for the analysis of geophysical time series with the goal of investigating the causes of variability in observed data (i.e. exploratory approach). We demonstrate with a data simulation experiment that, if initialized with a Principal Component Analysis, the Independent Component Analysis performs a rotation of the classical PCA (or EOF) solution. This rotation uses no localization criterion like other Rotation Techniques (RT), only the global generalization of decorrelation by statistical independence is used. This rotation of the PCA solution seems to be able to solve the tendency of PCA to mix several physical phenomena, even when the signal is just their linear sum.

Aires, Filipe↗