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At least 73 records · Page 4

Linear model decision trees as surrogates in optimization of engineering applications

Machine learning models are promising as surrogates in optimization when replacing difficult to solve equations or black-box type models. This work demonstrates the viability of linear model decision trees as piecewise-linear surrogates in decision-making problems. Linear model decision trees can be represented exactly in mixed-integer linear programming (MILP) and mixed-integer quadratic constrained programming (MIQCP) formulations. Furthermore, they can represent discontinuous functions, bringing advantages over neural networks in some cases. We present several formulations using transformations from Generalized Disjunctive Programming (GDP) formulations and modifications of MILP formulations for gradient boosted decision trees (GBDT). We then compare the computational performance of these different MILP and MIQCP representations in an optimization problem and illustrate their use on engineering applications. Importantly, we observe faster solution times for optimization problems with linear model decision tree surrogates when compared with GBDT surrogates using the Optimization and Machine Learning Toolkit (OMLT).

42 ENGINEERING↗

Energy-Casimir, dynamically accessible, and Lagrangian stability of extended magnetohydrodynamic equilibria

The formal stability analysis of Eulerian extended magnetohydrodynamics (XMHD) equilibria is considered within the noncanonical Hamiltonian framework by means of the energy-Casimir variational principle and the dynamically accessible stability method. Specifically, we find explicit sufficient stability conditions for axisymmetric XMHD and Hall MHD (HMHD) equilibria with toroidal flow and for equilibria with arbitrary flow under constrained perturbations. The dynamically accessible, second-order variation of the Hamiltonian, which can potentially provide explicit stability criteria for generic equilibria, is also obtained. Moreover, we examine the Lagrangian stability of the general quasineutral two-fluid model written in terms of MHD-like variables, by finding the action and the Hamiltonian functionals of the linearized dynamics, working within a mixed Lagrangian-Eulerian framework. Upon neglecting electron mass, we derive a HMHD energy principle, and in addition, the perturbed induction equation arises from Hamilton’s equations of motion in view of a consistency condition for the relation between the perturbed magnetic potential and the canonical variables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Topographical shifts in fine root lifespan in a mixed, mesic temperate forest

Root lifespan, often is estimated in landscape- and ecosystem-level carbon models using linear approximations. In water manipulation experiments, fine root lifespan can vary with soil water content. Soil water content is generally structured by complex topography, which is largely unaccounted for in landscape- and ecosystem-scale carbon models. Topography governs the range of soil water content experienced by roots which may impact their lifespan. We hypothesized that root lifespan varied nonlinearly across a temperate, mesic, forested catchment due to differences in soil water content associated with topographic position. We expected regions of the landscape that were too wet or too dry would have soils that were not optimal for roots and thus result in shorter root lifespans. Specifically, we hypothesized that root lifespan would be longest in areas that consistently had soil water content in the middle of the soil water content spectrum, while in soils at either very low or very high soil water content, root lifespan would be relatively short. We tested this hypothesis by collecting and analyzing two years of minirhizotron and soil moisture data in plots widely distributed in the Shale Hills catchment of the Susquehanna-Shale Hills Critical Zone Observatory in Pennsylvania. We found that fine root lifespans were longer in traditionally wetter topographic regions, but detected no short term (biweekly) effect of soil moisture on root lifespan. Additionally, depth in soil, soil series, slope face orientation, and season of birth strongly affected root lifespans across the catchment. In contrast, lifespan was unaffected by root diameter or mycorrhizal association. Failure to account for these variables could result in erroneous estimates of fine root lifespan and, consequentially, carbon flux in temperate forested regions.

54 ENVIRONMENTAL SCIENCES↗

Deconvolution of spectra for intimate mixtures

Visible to near infrared reflectance spectra of macroscopic mixtures have been shown to be linear combinations of the reflections of the pure mineral components in the mixture. However, for microscopic mixtures the mixing systematics are in general nonlinear. The systematics may be linearized by conversion of reflectance to single scattering albedo (w), where the equations which relate reflectance to w depend on the method of data collection. Several proposed mixing models may be used to estimate mineral abundances from the reflectance spectra of intimate mixtures. These models are summarized and a revised model is presented. A noniterative (linear) least squares approach was used for curve fitting and the data, measured as bi-directional reflectance with incidence and emergence angles of 30 and 0 deg were converted to w by a simplified version of Hapke's equation for bi-directional reflectance. This model was tested with two mixture series composed of 45 to 75 micron particles: an anorthite-enstatite series and an olivine-magnetite series. The data indicate that the simplified Hapke's equation may be used to convolve reflectance spectra into mineral abundances if appropriate endmembers are known or derived from other techniques. For surfaces that contain a significant component of very low albedo material, a somewhat modified version of this technique will need to be developed. Since the abundances are calculated using a noniterative approach, the application of this method is especially efficient for large spectral data sets, such as those produced by mapping spectrometers.

Mustard, John F.↗

Towards a Comprehensive Model of Jet Noise Using an Acoustic Analogy and Steady RANS Solutions

An acoustic analogy is developed to predict the noise from jet flows. It contains two source models that independently predict the noise from turbulence and shock wave shear layer interactions. The acoustic analogy is based on the Euler equations and separates the sources from propagation. Propagation effects are taken into account by calculating the vector Green's function of the linearized Euler equations. The sources are modeled following the work of Tam and Auriault, Morris and Boluriaan, and Morris and Miller. A statistical model of the two-point cross-correlation of the velocity fluctuations is used to describe the turbulence. The acoustic analogy attempts to take into account the correct scaling of the sources for a wide range of nozzle pressure and temperature ratios. It does not make assumptions regarding fine- or large-scale turbulent noise sources, self- or shear-noise, or convective amplification. The acoustic analogy is partially informed by three-dimensional steady Reynolds-Averaged Navier-Stokes solutions that include the nozzle geometry. The predictions are compared with experiments of jets operating subsonically through supersonically and at unheated and heated temperatures. Predictions generally capture the scaling of both mixing noise and BBSAN for the conditions examined, but some discrepancies remain that are due to the accuracy of the steady RANS turbulence model closure, the equivalent sources, and the use of a simplified vector Green's function solver of the linearized Euler equations.

Miller, Steven A. E.↗

The effect of non-uniform mass loading on the linear, temporal development of particle-laden shear layers

The effect of non-uniformity in bulk particle mass loading on the linear development of a particle-laden shear layer is analyzed by means of a stochastic Eulerian-Eulerian model. From the set of governing equations of the two-fluid model, a modified Rayleigh equation is derived that governs the linear growth of a spatially periodic disturbance. Eigenvalues for this Rayleigh equation are determined numerically using proper conditions at the co-flowing gas and particle interface locations. For the first time, it is shown that non-uniform loading of small-inertia particles (Stokes number (St) <0.2) may destabilize the inviscid mixing layer development as compared to the pure-gas flow. The destabilization is triggered by an energy transfer rate that globally flows from the particle phase to the gas phase. For intermediate St (1 < St < 10), a maximum stabilizing effect is computed, while at larger St, two unstable modes may coexist. The growth rate computations from linear stability analysis are verified numerically through simulations based on an Eulerian-Lagrangian (EL) model based on the inviscid Euler equations and a point particle model. The growth rates found in numerical experiments using the EL method are in very good agreement with growth rates from the linear stability analysis and validate the destabilizing effect induced by the presence of particles with low St.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Chemical mixture exposure patterns and obesity among U.S. adults in NHANES 2005–2012

The effect of chemical exposure on obesity has raised great concerns. Real-world chemical exposure always imposes mixture impacts, however their exposure patterns and the corresponding associations with obesity have not been fully evaluated. To discover obesity-related mixed chemical exposure patterns in the general U.S. population. Sparse Decompositional Regression (SDR), a model adapted from sparse representation learning technique, was developed to identify exposure patterns of chemical mixtures with exclusion (non-targeted model) and inclusion (targeted model) of health outcomes. We assessed the relationships between the identified chemical mixture patterns and obesity-related indexes. We also conducted a comprehensive evaluation of this SDR model by comparing to the existing models, including generalized linear regression model (GLM), principal component analysis (PCA), and Bayesian kernel machine regression (BKMR). Eight core exposure patterns were identified using the non-targeted SDR model. Patterns of high levels of MEP, high levels of naphthalene metabolites (ΣOH-Nap), and a pattern of high exposure levels of MCOP, MCNP, and MCPP were positively associated with obesity. Patterns of high levels of BP3, and a pattern of higher mixed levels of MPB, PPB, and MEP were found to have negative associations. Associations were strengthened using the targeted SDR model. In the single chemical analysis by GLM, BP3, MBP, PPB, MCOP, and MCNP showed significant associations with obesity or body indexes. The SDR model exceeded the performance of PCA in pattern identification. Both SDR and BKMR identified a positive contribution of ΣOH-Nap and MCOP, as well as a negative contribution of BP3 and PPB to obesity. Our study identified five core exposure patterns of chemical mixtures significantly associated with obesity using the newly developed SDR model. The SDR model could open a new avenue for assessing health effects of environmental mixture contaminants.

54 ENVIRONMENTAL SCIENCES↗

A mixed formulation for interlaminar stresses in dropped-ply laminates

A structural model is developed for the linear elastic response of structures consisting of multiple layers of varying thickness such as laminated composites containing internal ply drop-offs. The assumption of generalized plane deformation is used to reduce the solution domain to two dimensions while still allowing some out-of-plane deformation. The Hellinger-Reissner variational principle is applied to a layerwise assumed stress distribution with the resulting governing equations solved using finite differences.

Harrison, Peter N.↗

The Role of Subtropical Irreversible PV Mixing in the Zonal Mean Circulation Response to Global Warming-like Thermal Forcing

The atmospheric circulation response to the global warming-like tropical upper tropospheric heating is revisited using a dry atmospheric general circulation model (AGCM) in light of a new diagnostics based on the concept of finite-amplitude wave activity (FAWA) on equivalent latitude. For a given tropical heating profile, the linear Wentzel-Kramers-Brillouin (WKB) wave refraction analysis sometimes gives a very different and even opposite prediction of the eddy momentum flux response to that of the actual full model simulation, exposing the limitation of the traditional linear approach in understanding the full dynamics of the atmospheric response under global warming. The implementation of the FAWA diagnostics reveals that in response to the upper tropospheric heating, effective diffusivity, a measure of the mixing efficiency, increases and advances upward and poleward in the subtropics and the resultant enhancement and the poleward encroachment of eddy potential vorticity mixing leads to a poleward displaced potential vorticity (PV) gradient peak in the upper troposphere. The anomalous eddy PV flux, in balance with the PV dissipation, gives rise to a poleward shift in the eddy-driven jet and eddy-driven mean meridional circulation. Sensitivity experiments show that these irreversible dissipation processes in the upper troposphere are robust, regardless of the width of the tropical heating.

54 ENVIRONMENTAL SCIENCES↗

Geochemical Mapping of 4 Vesta Begins

By December, the NASA Dawn spacecraft will have descended to a low altitude mapping orbit (LAMO), where the Gamma Ray and Neutron Detector (GRaND) will acquire global mapping data for up to four months. Measurements by GRaND will help answer elusive questions about how Vesta differentiated and the nature of processes that shaped Vesta s surface. The data will be analyzed to determine the abundances of Mg, Si, Fe, K, Th, and H at a spatial resolution of roughly 300 km full-width-at-half-maximum from a 465 km radius orbit. Thermal and fast neutron counting data will be analyzed to determine the neutron macroscopic absorption cross section and average atomic mass, providing constraints on additional elements, such as Ca and Al. GRaND will quantify the elemental composition of coarse spatial units identified by Dawn s Framing Camera (FC) and the Visible & Infrared Spectrometer (VIR). In addition, GRaND will map the mixing ratio of compositional end members selected from the howardite, eucrite and diogenite (HED) meteorites, determine the relative proportions of plagioclase and mafic minerals, and search for compositions that are absent or under-represented in the meteorite collection. While it is generally thought that Vesta s crust on a regional scale should be well-represented by linear mixing of HED whole-rock compositions, there are hints that Vesta may be more diverse than implied by this model. For example, the discovery of K-rich impact glasses in howardites suggests that K-rich rocks may be present on a portion of Vesta s surface, and the analysis of diogenites indicates considerable variability in the magmatic processes that formed them. The chemical composition of materials within Vesta s south polar structure may provide further clues to how it formed. An impact might have exposed mantle and lower crustal materials, which should have a distinctive compositional signature. We present the analysis of data acquired by GRaND from cruise through the descent to LAMO, including GRaND s sensitivity to different elements and geochemical processes.

Prettyman, Thomas H.↗

Problem-free time-dependent variational principle for open quantum systems

Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to methods that do not conserve the energy in the isolated system limit and the total system population for open systems where only energy exchange with environment is allowed. These problems arise when the system density is in a mixed state and is simulated using an incomplete basis. Thus, the basis set incompleteness, which is inevitable in practical calculations, creates artificial channels for energy and population dissipation. To overcome this unphysical behavior, we have introduced a constrained Lagrangian formulation of TDVP applied to a non-stochastic open system Schrödinger equation [L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov, J. Chem. Phys. 141, 234112 (2014)]. While our formulation can be applied to any variational ansatz for the system density matrix, derivation of working equations and numerical assessment is done within the variational multiconfiguration Gaussian approach for a two-dimensional linear vibronic coupling model system interacting with a harmonic bath.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Seroprevalence and risk factors for brucellosis amongst livestock and humans in a multi-herd ranch system in Kagera, Tanzania

Background Brucellosis remains a significant health and economic challenge for livestock and humans globally. Despite its public health implications, the factors driving the endemic persistence ofBrucellaat the human-livestock interface in Tanzania remain poorly elucidated. This study aimed to identify the seroprevalence ofBrucellainfection in livestock and humans within a ranching system and determine associated risk factors for disease endemicity. Methods A cross-sectional sero-epidemiological study was conducted in 2023 in Tanzania’s Karagwe District, involving 725 livestock (cattle, goats, sheep) from 10 herds and 112 humans from associated camps. Seroprevalence was assessed using competitive ELISA while epidemiological data were collected via questionnaires. Generalized Linear Models and Contrast Analysis were used to identify risk factors for infection. Results Overall seroprevalence was 34% in livestock and 41% in humans. Goats exhibited the highest prevalence (69.2%), while cattle had the lowest (22.6%). Mixed-species herds (Odds Ratio, OR = 2.96, CI [1.90–4.60]) and small ruminants-only herds (OR = 6.54, CI [3.65–11.72]) showed a significantly higher risk of seropositivity compared to cattle-only herds. Older cattle (OR = 5.23, CI [2.70–10.10]) and lactating females (OR = 2.87, CI [1.78–4.63]) represented significant risks for brucellosis in livestock. In humans, close contact with animals (OR = 7.20, CI [1.97–36.31]) and handling animals during parturition or aborted fetuses (OR = 2.37, CI [1.01–5.58]) were significant risk factors. Notably, no spatial association was found in seroprevalence between herds and nearby human communities. Conclusion The lack of spatial correlation between livestock and human seroprevalence suggests complex transmission dynamics, potentially involving endemic circulation in livestock and human infections from multiple sources of exposure to livestock. This study highlights the need for comprehensive zoonotic risk education and targeted intervention strategies. Further research is crucial to elucidate transmission pathways and improveBrucellainfection control. This includes developing robust methods for identifying infective species and implementing effective strategies to mitigateBrucellainfection in endemic regions.

Public, Environmental & Occupational Health↗

Shade images of forested areas obtained from LANDSAT MSS data

The pixel size in the present day Remote Sensing systems is large enough to include different types of land cover. Depending upon the target area, several components may be present within the pixel. In forested areas, generally, three main components are present: tree canopy, soil (understory), and shadow. The objective is to generate a shade (shadow) image of forested areas from multispectral measurements of LANDSAT MSS (Multispectral Scanner) data by implementing a linear mixing model, where shadow is considered as one of the primary components in a pixel. The shade images are related to the observed variation in forest structure, i.e., the proportion of inferred shadow in a pixel is related to different forest ages, forest types, and tree crown cover. The Constrained Least Squares (CLS) method is used to generate shade images for forest of eucalyptus and vegetation of cerrado using LANDSAT MSS imagery over Itapeva study area in Brazil. The resulted shade images may explain the difference on ages for forest of eucalyptus and the difference on three crown cover for vegetation of cerrado.

Shimabukuro, Yosio Edemir↗

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectra of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

We present a generalized framework for multi-component liquid injections to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically-consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear Gradient Theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data is presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense- fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely-applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

42 ENGINEERING↗

A stable partitioned FSI algorithm for incompressible flow and deforming beams

An added-mass partitioned (AMP) algorithm is described for solving fluid–structure interaction (FSI) problems coupling incompressible flows with thin elastic structures undergoing finite deformations. The new AMP scheme is fully second-order accurate and stable, without sub-time-step iterations, even for very light structures when added-mass effects are strong. The fluid, governed by the incompressible Navier–Stokes equations, is solved in velocity-pressure form using a fractional-step method; large deformations are treated with a mixed Eulerian-Lagrangian approach on deforming composite grids. The motion of the thin structure is governed by a generalized Euler–Bernoulli beam model, and these equations are solved in a Lagrangian frame using two approaches, one based on finite differences and the other on finite elements. The key AMP interface condition is a generalized Robin (mixed) condition on the fluid pressure. This condition, which is derived at a continuous level, has no adjustable parameters and is applied at the discrete level to couple the partitioned domain solvers. Special treatment of the AMP condition is required to couple the finite-element beam solver with the finite-difference-based fluid solver, and two coupling approaches are described. A normal-mode stability analysis is performed for a linearized model problem involving a beam separating two fluid domains, and it is shown that the AMP scheme is stable independent of the ratio of the mass of the fluid to that of the structure. A traditional partitioned (TP) scheme using a Dirichlet–Neumann coupling for the same model problem is shown to be unconditionally unstable if the added mass of the fluid is too large. A series of benchmark problems of increasing complexity are considered to illustrate the behavior of the AMP algorithm, and to compare the behavior with that of the TP scheme. The results of all these benchmark problems verify the stability and accuracy of the AMP scheme. Results for one benchmark problem modeling blood flow in a deforming artery are also compared with corresponding results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A parametric approach to identify synergistic domains of process intensification for reactive separation

Process intensification aims to combine multiple tasks within multi-functional units to drastically improve economic, energy or sustainability metrics of a chemical process. Limited work exists to systematically identify the synergistic domains where intensification outperforms its nonintensified counterpart. In this work, we computationally derive the synergistic domains of a reactive separation system. Specifically, we first postulate general models for both intensified and nonintensified systems. We use these models to generate data to train a ReLU-type artifical neural network (ANN). Further, the trained ReLU-NN model is formulated as a multi-parametric mixed-integer linear program (mp-MILP), and the critical regions of this mp-MILP define the synergistic feasible domains of intensification. We have derived these synergistic domains of vapor–liquid equilibrium (VLE)-based reactive separation for several industrial applications. These synergistic domains enable quick screening of properties that favor intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Asymptotic behaviour of time averages for non-ergodic Gaussian processes

In this work, we study the behaviour of time-averages for stationary (non-ageing), but ergodicity-breaking Gaussian processes using their representation in Fourier space. We provide explicit formulae for various time-averaged quantities, such as mean square displacement, density, and analyse the behaviour of time-averaged characteristic function, which gives insight into rich memory structure of the studied processes. Moreover, we show applications of the ergodic criteria in Fourier space, determining the ergodicity of the generalised Langevin equation’s solutions. - Highlights: Ergodic criteria for Gaussian models which use Fourier transform are provided. Smooth, field Hamiltonian models are ergodic, discrete models are non-ergodic. Fractal Fourier structure can induce recurring correlations and non-mixing. Non-ergodic models exhibit non-linear dynamics and complex constants of motion. This non-linearity can be studied using time-averaged characteristic function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗