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At least 271 records · Page 15

Oxidation of methylamine

A detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. In this work, the rate coefficients for the reactions of CH 3 NH 2 + O 2 → CH 2 NH 2 / CH 3 NH + HO 2 , CH 3 NH 2 + H → CH 3 + NH 3 , CH 3 NH → CH 2 NH 2 , and CH 3 NH + O 2 → CH 2 NH + HO 2 were calculated from ab initio theory. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. The model predicts satisfactorily explosion limits for CH 3 NH 2 and its oxidation in a flow reactor. However, oxidation in the presence of nitric oxide, which strongly promotes reaction at lower temperatures, is only described qualitatively. Furthermore, calculated flame speeds are higher than reported experimental values; the model does not capture the inhibiting effect of the NH 2 group in CH 3 NH 2 compared to CH 4 . More work is desirable to confirm the products of the CH 3 NH + NO reaction and to look into possible pathways to NH 3 in methylamine oxidation.

10 SYNTHETIC FUELS↗

One-loop matching for quark dipole operators in a gradient-flow scheme

The quark chromoelectric dipole (qCEDM) operator is a CP-violating operator describing, at hadronic energies, beyond-the-standard-model contributions to the electric dipole moment of particles with nonzero spin. In this paper we define renormalized dipole operators in a regularization-independent scheme using the gradient flow, and we perform the matching at one loop in perturbation theory to renormalized operators of the same and lower dimension in the more familiar MS scheme. We also determine the matching coefficients for the quark chromo-magnetic dipole operator (qCMDM), which contributes for example to matrix elements relevant to CP-violating and CP-conserving kaon decays. The calculation provides a basis for future lattice QCD computations of hadronic matrix elements of the qCEDM and qCMDM operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A review on the state of thermal hydraulics research on air ingress scenarios in High-Temperature Gas-cooled Reactors following a D-LOFC

With the expectation of near-immediate carbon neutrality, widespread implementation of proven High-Temperature Gas-cooled Reactors (HTGRs) embodies a viable solution pathway given their inherent, passive safety features and high thermal efficiency. This study provides an overview of the current state of research involving the thermal hydraulics associated with air ingress from a depressurized loss of forced cooling (D-LOFC) in HTGRs. Accurately characterizing and predicting the physical phenomena underlying air ingress is of paramount concern, as the integrity of the fuel and core graphite support structures are threatened by the presence of oxygen. Broadly speaking, the air ingress scenario can be delineated into three main stages: (1) Depressurization, (2) Density-Driven Flow, and (3) Natural Convection. In tandem with the underlying fundamental theory, this review collates and synthesizes the existing body of contemporary research concerning the air ingress scenario following a D-LOFC. As evinced by this review, our current understanding and predictive abilities have benefited from extensive research, predominantly concentrated on the rate of air ingestion into the core. Here, additional research is necessary to holistically capture the phenomenology of an air ingress scenario following a D-LOFC by considering an additional variable: the oxygen content of the ingressing air. The latter variable requires investigation into the complex interactions of the fully integrated system. Additionally, while numerical tools are evolving domestically through the Nuclear Energy Advanced Modeling and Simulation program, a sufficiently validated code remains absent.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Movement with meaning: integrating information into meta-ecology

Fluxes of matter, energy and information over space and time contribute to ecosystems' functioning and stability. The meta-ecosystem framework addresses the dynamics of ecosystems linked by these fluxes but, to date, has focused solely on energy and matter. Here, we synthesize existing knowledge of information's effects on local and connected ecosystems and demonstrate how new hypotheses emerge from the integration of ecological information into meta-ecosystem theory. First, we begin by defining information and reviewing how it flows among ecosystems to affect connectivity, local ecosystem function and meta-ecosystem dynamics. We focus on the role of semiotic information: that which can reduce an individual's – or a group's – uncertainty about the state of the world. Semiotic information elicits behavioral, developmental and life history responses from organisms, potentially leading to fitness consequences. Organisms' responses to information can ripple through trophic interactions to influence ecosystem processes, their local and regional dynamics, and the spatiotemporal flows of energy and matter, therefore information should affect meta-ecosystem dynamics such as stability and productivity. While specific subdisciplines of ecology currently consider different types of information (e.g. social and cultural information, natural and artificial light or sound, body condition, genotype and phenotype), many ecological models currently account for neither the spatio–temporal distribution of information nor its perception by organisms. We identify the empirical, theoretical and philosophical challenges in developing a robust information meta-ecology and offer ways to overcome them. Finally, we present new hypotheses for how accounting for realistic information perception and responses by organisms could impact processes such as home range formation and spatial insurance, and thus our understanding of ecological dynamics across spatial and temporal scales. Accounting for information will be essential to understanding how dynamics such as fitness, organismal movement and trophic interactions influence meta-ecosystem functioning, and predicting how ecosystem processes are affected by anthropogenic pressures.

54 ENVIRONMENTAL SCIENCES↗

Particle interspacing effects on the mechanical behavior of a Fe–TiB 2 metal matrix composite using FFT-based mesoscopic field dislocation mechanics

This paper presents an application to metal matrix composites (MMCs) of an enhanced elasto-viscoplastic Fast Fourier Transform (EVP-FFT) formulation coupled with a phenomenological continuum Mesoscale Field Dislocation Mechanics (MFDM) theory. Contrary to conventional crystal plasticity, which only accounts for plastic flow and hardening induced by statistically stored dislocations (SSDs), MFDM-EVP-FFT also describes the evolution of polarized geometrically necessary dislocation (GND) density and its effect on both plastic flow and hardening. Numerical results for a Fe–TiB 2 MMC made of a ferrite matrix (α-Fe) and elastic ceramic particles (TiB 2 ) are presented. Full-field simulations are performed using synthetic periodic unit cells representative of the MMC, with single-crystalline and polycrystalline matrix, for different particle interspacing distances. A strong dependence of the predicted equivalent stress, cumulated plastic strain and GND density fields with particle interspacing distance is observed, in contrast with conventional crystal plasticity. Correlations between these mechanical fields and microstructural features, and their influence on local and global mechanical behavior are examined for the different MMC microstructures.

42 ENGINEERING↗

Numerical fluid dynamics for FRG flow equations: Zero-dimensional QFTs as numerical test cases. I. The O ( N ) model

The functional renormalization group (FRG) approach is a powerful tool for studies of a large variety of systems, ranging from statistical physics over the theory of the strong interaction to gravity. The practical application of this approach relies on the derivation of so-called flow equations, which describe the change of the quantum effective action under the variation of a coarse-graining parameter. In the present work, we discuss in detail a novel approach to solve such flow equations. This approach relies on the fact that RG equations can be rewritten such that they exhibit similarities with the conservation laws of fluid dynamics. This observation can be exploited in different ways. First of all, we show that this allows to employ powerful numerical techniques developed in the context of fluid dynamics to solve RG equations. In particular, it allows us to reliably treat the emergence of nonanalytic behavior in the RG flow of the effective action as it is expected to occur in studies of, e.g., spontaneous symmetry breaking. Second, the analogy between RG equations and fluid dynamics offers the opportunity to gain novel insights into RG flows and their interpretation in general, including the irreversibility of RG flows. Further, we work out this connection in practice by applying it to zero-dimensional quantum-field theoretical models. The generalization to higher-dimensional models is also discussed. Our findings are expected to help improving future FRG studies of quantum field theories in higher dimensions both on a qualitative and quantitative level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Lift Equivalence and Cancellation for Airfoil Surge–Pitch–Plunge Oscillations

A NACA 0018 airfoil in freestream velocity is oscillated in longitudinal, transverse, and angle-of-attack directions with respect to the freestream velocity, known as surge, plunge, and pitch. The lift-based equivalence method introduces phase shifts between these three motions to construct in-phase sinusoidal components for maximum lift, waveform construction. Lift cancellation is also determined with the exact negative pitch and plunge motion amplitudes found from the equivalence method to achieve out-of-phase wave destruction. Lift cancellation occurs when a combination of these motions is sought to obtain a constant lift magnitude throughout the oscillation cycle. To achieve both equivalence and cancellation of lift, a prescribed pure pitch amplitude through the Theodorsen theory equates the corresponding equivalent plunge amplitude and pitch–plunge phase shift. These Theodorsen, linear superposition findings of pitch–plunge are leveraged toward the Greenberg theory to determine a closed-form, surge–pitch–plunge solution through the addition of a surge–plunge phase shift and optimal surge amplitude for lift cancellation. The lift cancellation surge–pitch–plunge amplitudes define the equivalence amplitude investigated here and theoretically limit the experiment to combinations of the first lift harmonic of the Greenberg theory. The analytical results are then compared with experimental lift force measurements and dye visualization. Finally, the normalized lift differences due to unsteady wake and boundary-layer behavior are examined to explore the extents of the Greenberg theory for these cases of lift-based equivalence and cancellation.

42 ENGINEERING↗

Reversible ratchet effects in a narrow superconducting ring

We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent GinzburgLandau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. Furthermore, these effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Abstract Advances in the field of goal-directed molecular optimization offer the promise of finding feasible candidates for even the most challenging molecular design applications. One example of a fundamental design challenge is the search for novel stable radical scaffolds for an aqueous redox flow battery that simultaneously satisfy redox requirements at the anode and cathode, as relatively few stable organic radicals are known to exist. To meet this challenge, we develop a new open-source molecular optimization framework based on AlphaZero coupled with a fast, machine-learning-derived surrogate objective trained with nearly 100,000 quantum chemistry simulations. The objective function comprises two graph neural networks: one that predicts adiabatic oxidation and reduction potentials and a second that predicts electron density and local three-dimensional environment, previously shown to be correlated with radical persistence and stability. With no hard-coded knowledge of organic chemistry, the reinforcement learning agent finds molecule candidates that satisfy a precise combination of redox, stability and synthesizability requirements defined at the quantum chemistry level, many of which have reasonable predicted retrosynthetic pathways. The optimized molecules show that alternative stable radical scaffolds may offer a unique profile of stability and redox potentials to enable low-cost symmetric aqueous redox flow batteries.

25 ENERGY STORAGE↗

Finite element modeling of biomass hopper flow

Hoppers are widely used biomass handling devices that channel bulk biomass from storage to subsequent handling equipment. Jenike’s longstanding approach, based on the Mohr-Coulomb model, has been successfully used to design hoppers handling cohesionless granular materials such as grains and other agricultural produces. However, designing a hopper to ensure reliable biomass flow is found to be challenging due to cohesion, irregular particle shape, and bulk material elastoplasticity. This study aims to address the biomass handling engineering challenge with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementation of different material models, whose underlying constitutive theories assist in investigating the origin and manifestation of bulk mechanical behavior of granular materials. This study focuses on the incipient gravity hopper flow of two types of biomass feedstocks, i.e., ground corn stover and Douglas fir wood. Three widely used constitutive material models, i.e., Mohr-Coulomb model, modified Cam-Clay model, and Drucker-Prager/Cap model, are implemented. Using the flow pattern represented by the volume of biomass exhibiting more than 7% of axial strain (Kamath and Puri, 1999), the finite element model predicts that the bulk corn stover particulate material forms an arch, which represents a hampered transition from the static state to the dynamic flow-state out of the hopper, whereas bulk Douglas fir wood particulate material develops a reliable mass flow pattern. A laboratory scale hopper was used to experimentally determine the biomass flow conditions, which were subsequently compared with the predicted onset of flow by a finite element model (FEM). The developed FEM was found to correctly predict the initiation of mass flow for the milled Douglas fir wood, whereas corn stover was predicted to establish a strong core flow suggesting an unreliable handling characteristic. This observation aligns with the reported poor handling of milled corn stover.

09 BIOMASS FUELS↗

Mean Flow from Phase Averages in the 2D Boussinesq Equations

The atmosphere and ocean are described by highly oscillatory PDEs that challenge both our understanding of their dynamics and their numerical approximation. This paper presents a preliminary numerical study of one type of phase averaging applied to mean flows in the 2D Boussinesq equations that also has application to numerical methods. The phase averaging technique, well-known in dynamical systems theory, relies on a mapping using the exponential operator, and then an averaging over the phase. The exponential operator has connections to the Craya–Herring basis pioneered by Jack Herring to study the fluid dynamics of oscillatory, nonlinear fluid dynamics. In this paper, we perform numerical experiments to study the effect of this averaging technique on the time evolution of the solution. We explore its potential as a definition for mean flows. We also show that, as expected from theory, the phase-averaging method can reduce the magnitude of the time rate of change in the PDEs, making them potentially suitable for time stepping methods.

Wingate, Beth A.↗

Experimental and Computational Analysis of NEAMS Pebble Bed Reactors

The Advanced High-Temperature Pebble Bed Reactor concept leverages a particle-based fuel format consisting of discrete spherical graphite pebbles arrayed in a packed bed architecture. Thermal regulation achieved via flow of gas (e.g., helium) or liquid (e.g., molten salt) coolants through the void spaces between pebbles in the bed (characteristic pebble diameters: ~ 6 cm, gas cooled; ~ 3 cm, liquid cooled). This design is of interest owing to inherent advantages including passive safety features and highly efficient heat transfer characteristics that enable high power densities to be achieved. Fully leveraging these advantages requires a fundamental understanding of the complex coolant flow structure within the pebble-shaped fuel bed. Unfortunately, complexities associated with non-invasively probing the micro-scale flow phenomena within the complex network of void spaces between pebbles have hindered efforts to characterize the underlying transport phenomena. Without this fundamental foundation, it becomes challenging to rationally construct macroscopic transport models based upon volume averages of micro-scale parameters that accurately capture the observed flow behavior. Consequently, this lack of fundamental knowledge has limited previous work to coarse comparisons between theory and extremely limited experimental data. Moreover, these comparisons have been made only in terms of integral or macroscopic results. Therefore, multipoint measurements with a high level of spatial and temporal resolution are critically needed to fully map the complex flow patterns and to provide data at high spatial density to permit accurate volume averaging in the pebble bed. For this project, we performed a coordinated experimental and computational effort to quantitatively map the full-field velocity and temperature fields in the interstitial spaces within the pebble bed. The major accomplishments of this project included the important knowledge acquired for the flow mixing and heat transfer in the interstitial pore scales, the effects of flow mixing in the near-wall and far-wall regions, and the by-pass flows of pebble bed systems. The produced high-resolution experimental data (not broadly available in existing literature) were then used for the numerical studies enabling the refinement and validation of standard simulation tools (Nek5000).

42 ENGINEERING↗

Predicting Water Cycle Characteristics from Percolation Theory and Observational Data

The fate of water and water-soluble toxic wastes in the subsurface is of high importance for many scientific and practical applications. Although solute transport is proportional to water flow rates, theoretical and experimental studies show that heavy-tailed (power-law) solute transport distribution can cause chemical transport retardation, prolonging clean-up time-scales greatly. However, no consensus exists as to the physical basis of such transport laws. In percolation theory, the scaling behavior of such transport rarely relates to specific medium characteristics, but strongly to the dimensionality of the connectivity of the flow paths (for example, two- or three-dimensional, as in fractured-porous media or heterogeneous sediments), as well as to the saturation characteristics (i.e., wetting, drying, and entrapped air). In accordance with the proposed relevance of percolation models of solute transport to environmental clean-up, these predictions also prove relevant to transport-limited chemical weathering and soil formation, where the heavy-tailed distributions slow chemical weathering over time. The predictions of percolation theory have been tested in laboratory and field experiments on reactive solute transport, chemical weathering, and soil formation and found accurate. Recently, this theoretical framework has also been applied to the water partitioning at the Earth’s surface between evapotranspiration, ET, and run-off, Q, known as the water balance. A well-known phenomenological model by Budyko addressed the relationship between the ratio of the actual evapotranspiration (ET) and precipitation, ET/P, versus the aridity index, ET 0 /P, with P being the precipitation and ET 0 being the potential evapotranspiration. Existing work was able to predict the global fractions of P represented by Q and ET through an optimization of plant productivity, in which downward water fluxes affect soil depth, and upward fluxes plant growth. In the present work, based likewise on the concepts of percolation theory, we extend Budyko’s model, and address the partitioning of run-off Q into its surface and subsurface components, as well as the contribution of interception to ET. Using various published data sources on the magnitudes of interception and information regarding the partitioning of Q, we address the variability in ET resulting from these processes. The global success of this prediction demonstrated here provides additional support for the universal applicability of percolation theory for solute transport as well as guidance in predicting the component of subsurface run-off, important for predicting natural flow rates through contaminated aquifers.

54 ENVIRONMENTAL SCIENCES↗

Interacting fractons in 2+1-dimensional quantum field theory

We analyze, in perturbation theory, a theory of weakly interacting fractons and non-relativistic fermions in a 2+1 dimensional Quantum Field Theory. In particular we compute the 1-loop corrections to the self energies and interaction vertex, and calculate the associated 1-loop Renormalization Group flows of the coupling constants. Surprisingly, we find that the fracton-fermion coupling does not flow due to an emergent coordinate-dependent symmetry of the effective Lagrangian, making this model a well-defined quantum field theory. We provide additional discussions on the regularization and renormalization of interacting fractonic theories, as well as both qualitative and quantitative remarks regarding the theory at finite temperature and finite chemical potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Analysis of an Elasto-Hydrodynamic Seal by Using the Reynolds Equation

This paper reports numerical studies of an Elasto-Hydrodynamic (EHD) seal, which is being developed for supercritical CO2 (sCO2) turbomachinery applications. Current sCO2 turbomachinery suffers from high leakage rates, which is creating a major roadblock to the full realization of sCO2 power technology. The high leakage rates not only penalize the efficiencies but also create environmental concerns due to greenhouse effects caused by the increased CO2 discharge to the atmosphere. The proposed EHD seal needs to work at elevated pressures (10–35 MPa) and temperatures (350–700 °C) with low leakage and minimal wear. The unique mechanism of the EHD seal provides a self-regulated constriction effect to restrict the flow without substantial material contact, thereby minimizing leakage and wear. This work utilizes a physics-based modeling approach. The flow through the gradually narrowing seal clearance is modeled by the well-known Reynolds equation in EHD lubrication theory, while the deformation of the seal is modeled by using the governing equations of three-dimensional solid mechanics. As for the solution methodology, COMSOL’s Thin-Film Flow and Solid Mechanics modules were employed with their powerful capabilities. The numerical results were presented and discussed. It was observed that the Reynolds equation fully coupled with the surface deformation was able to successfully capture the constriction effect. The maximum and minimum leakages were calculated to be 2.25 g/s and 0.1 g/s at P = 5.5 MPa and P = 11 MPa for the design seal, respectively. It was interesting to observe that the seal leakage followed a quadratic trend with increasing pressure differential, which can become advantageous for high-pressure applications such as sCO2 power generation technology.

42 ENGINEERING↗

Kinematic flow from the flow of cuts

The wavefunction coefficients of conformally coupled scalars in power-law FRW cosmologies satisfy differential equations governed by a set of simple combinatorial rules known as the kinematic flow. In this paper we derive the kinematic flow, expressed using a set of differential forms referred to as the cut basis, from a geometric perspective, relying solely on the cosmological hyperplane arrangement and without invoking bulk physics. Each element of the cut basis corresponds to the positive geometry associated to an independent cut of the physical FRW-form and can be labeled by decorating (minors of) the truncated Feynman graph with an acyclic orientation. We provide a straightforward prescription to associate a logarithmic differential form to each element of the cut basis by considering its corresponding decorated graph. Moreover, we show that the residues of the physical FRW-form are canonical forms of certain graphical zonotopes labeled by the same set of decorated graphs. These zonotopes control the cut combinatorics -- flow of cuts -- of the physical FRW-form and the cut basis (by construction). Using the theory of relative twisted cohomology and intersection theory, we derive a closed form formula for the differential equations of the cut basis. We also introduce combinatorial rules that compute the kinematic differential of any basis element without explicit calculation. The combinatorics of our differential equations is a natural consequence of the flow of cuts and is equivalent (up to rescaling) to the kinematic flow for the recently studied time integral basis. In particular, our differential equations decouple into exponentially many sectors, one for each way of cutting a subset of edges of the graph.

General Relativity and Quantum Cosmology↗

Eigenmode analysis of the sheared-flow Z-pinch

Experiments have demonstrated that a Z-pinch can persist for thousands of times longer than the growth time of global magnetohydrodynamic (MHD) instabilities such as the m=0 sausage and m=1 kink modes. These modes have growth times on the order of ta=a/vi, where vi is the ion thermal speed and a is the pinch radius. Axial flows with duz/dr ≲ vi/a have been measured during the stable period, and the commonly accepted theory is that this amount of shear is sufficient to stabilize these modes as predicted by numerical studies using the ideal MHD equations. However, these studies only consider specific equilibrium profiles that typically have a modest magnitude for the logarithmic pressure gradient, qP≡d ln P/d ln r, and may not represent experimental conditions. Linear stability of the sheared-flow Z-pinch is studied here via a direct eigen-decomposition of the matrix operator obtained from the linear ideal MHD equations. Several equilibrium profiles with a large variation of qP are examined. Considering a practical range of k, 1/3 ≲ ka ≲ 10, it is shown that the shear required to stabilize m=0 modes can be expressed as duz/dr≥Cγ0/(ka)α. Here, γ0=γ0(ka) is the profile-specific growth rate in the absence of shear, which scales approximately with |qP|. Both C and α are profile-specific constants, but C is order unity and α≈1. It is further demonstrated that even a large value of shear, duz/dr=3vi/a, is not sufficient to provide linear stabilization of the m=1 kink mode for all profiles considered. This result is in contrast to the currently accepted theory predicting stabilization at much lower shear, duz/dr=0.1vi/a, and suggests that the experimentally observed stability cannot be explained within the linear ideal-MHD model.

Angus, J. R. (ORCID:0000000314740002)↗

Modeling of crystallization fouling on a horizontal-tube falling-film evaporator for thermal desalination

Scale formation within horizontal-tube falling-film evaporators is an important issue for thermal desalination, because of the deterioration of heat transfer performance and added maintenance costs. Predicting the fouling process is crucial for desalination plant design, operation, and maintenance. In this paper, a model is developed to predict the crystallization fouling process during seawater falling-film flow over a horizontal tube bundle. The scaling is estimated based on deposition theory, with couple heat transfer including the in-tube steam condensation, conduction through the tube wall and the scale layer, and falling-film evaporation. The spatial and temporal variations of temperature, heat transfer coefficient, and scale thickness are predicted, and the effects of variations in process parameters of steam, feed seawater, and tube properties on the scale thickness, evaporation rate, and heat transfer coefficient for falling-film evaporation are analyzed. Comparisons to existing experimental data show the scaling layer thickness falls in the general range of reported measurements, with a slight overestimation due to neglecting the delay of scaling onset under real conditions. The scale layer thickness increases dramatically as the in-tube steam pressure is increased or the seawater flow rate is decreased. In general, the scaling layer becomes thicker on the lower tubes in the tube bundle, due to the heat and mass transfer of the falling film. The effect of tube material on scaling appears mainly dependent on thermal conductivity; thus, using polymer rather than a stainless steel tube decreases scaling and evaporation rate 96% and 88%, respectively. Finally, this work has potential to guide thermal desalination plant design, material selection, and operating parameter optimization.

42 ENGINEERING↗