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At least 109 records · Page 6

Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness

Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths.

NASA Program Exobiology↗

Tensile Modeling PVC Gels for Electrohydraulic Actuators

Polyvinyl chloride (PVC)-dibutyl adipate (DBA) gels are a fascinating dielectric elastomer actuator showing promise in soft robotics. When actuated with high voltages, the gel deforms towards the anode. A recent application of PVC gels in electrohydraulic actuators motivates elastic and hyperelastic constitutive relationships for tensile loading modes. PVC gels with plasticizer-to-polymer weight ratios of 2:1, 4:1, 6:1, and 8:1 w/w were evaluated. PVC gels exhibit a linear elastic region up to 25% strain. The elastic modulus decreased with increasing plasticizer content from 288.8 kPa, 56.1 kPa, 24.7 kPa, to 11 kPa. Poisson’s ratio also decreased with increasing plasticizer content from 0.42, 0.43, 0.39, to 0.35. We suggest that the decrease in polymer concentration facilitates a weakly interconnected polymer network susceptible to chain slippage that hinders the network response, thus lowering Poisson’s ratio. Our work suggests that PVC gels can be treated as isotropic and incompressible for large strains and hyperelastic modeling; however, highly plasticized gels tend to act less incompressible at small strains. The power scaling law between the elastic modulus and plasticizer weight ratio showed high agreement, making the elastic modulus deterministic for any plasticizer content. The Neo–Hookean, Mooney–Rivlin, Yeoh, Gent, Ogden, and extended tube hyperelastic constitutive models are investigated. The Yeoh model shows the highest feasibility when evaluated up to 3.5 stretch, showing a maximum normalized root-mean-square-error of 6.85%. Together, these findings establish a constitutive basis for PVC-DBA gels, incorporating small strain elasticity, large strain non-linear behavior, and network analysis while providing suggestive insight into the network structure required for accurately modeling the EPIC.

Polymer Science↗

Overlap Concentration in Salt-Free Polyelectrolyte Solutions

For strongly charged polyelectrolytes in salt-free solutions, we use molecular dynamics simulations of a coarse-grained bead-spring model to calculate overlap concentrations c* and chain structure for polymers containing N = 10 to 1600 monomers. Over much of this range, we find that the end-to-end distance R* at c* increases faster than linearly with increasing N, as chains at the overlap concentration approach strongly extended conformations. This trend results in the overlap concentration c* decreasing as a stronger function of N than the classical prediction c* ~ N –2 . Finally, this stronger dependence can be fit either by a logarithmic correction to scaling or by an apparent scaling c* ~ N –m , with m > 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Distinct universality classes of diffusive transport from full counting statistics

The hydrodynamic transport of local conserved densities furnishes an effective coarse-grained description of the dynamics of a many-body quantum system. However, the full quantum dynamics contains much more structure beyond the simplified hydrodynamic description. Here we show that systems with the same hydrodynamics can nevertheless belong to distinct dynamical universality classes, as revealed by new classes of experimental observables accessible in synthetic quantum systems, which can, for instance, measure simultaneous site-resolved snapshots of all of the particles in a system. Specifically, we study the full counting statistics of spin transport, whose first moment is related to linear-response transport, but the higher moments go beyond. We present an analytic theory of the full counting statistics of spin transport in various integrable and nonintegrable anisotropic one-dimensional spin models, including the XXZ spin chain. We find that spin transport, while diffusive on average, is governed by a distinct non-Gaussian dynamical universality class in the models considered. We consider a setup in which the left and right half of the chain are initially created at different magnetization densities, and consider the probability distribution of the magnetization transferred between the two half-chains. We derive a closed-form expression for the probability distribution of the magnetization transfer, in terms of random walks on the half-line. We show that this distribution strongly violates the large-deviation form expected for diffusive chaotic systems, and explain the physical origin of this violation. Here, we discuss the crossovers that occur as the initial state is brought closer to global equilibrium. Our predictions can directly be tested in experiments using quantum gas microscopes or superconducting qubit arrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Integrating Chlorophyll fapar and Nadir Photochemical Reflectance Index from EO-1/Hyperion to Predict Cornfield Daily Gross Primary Production

The concept of light use efficiency (Epsilon) and the concept of fraction of photosynthetically active ration (PAR) absorbed for vegetation photosynthesis (PSN), i.e., fAPAR (sub PSN), have been widely utilized to estimate vegetation gross primary productivity (GPP). It has been demonstrated that the photochemical reflectance index (PRI) is empirically related to ε. An experimental US Department of Agriculture (USDA) cornfield in Maryland was selected as our study field. We explored the potential of integrating fAPAR(sub chl) (defined as the fraction of PAR absorbed by chlorophyll) and nadir PRI (PRI(sub nadir)) to predict cornfield daily GPP. We acquired nadir or near-nadir EO-1/Hyperion satellite images that covered the cornfield and took nadir in-situ field spectral measurements. Those data were used to derive the PRI(sub nadir) and fAPAR (sub chl). The fAPAR (sub chl) is retrieved with the advanced radiative transfer model PROSAIL2 and the Metropolis approach, a type of Markov Chain Monte Carlo (MCMC) estimation procedure. We define chlorophyll light use efficiency Epsilon (sub chl) as the ratio of vegetation GPP as measured by eddy covariance techniques to PAR absorbed by chlorophyll (Epsilon(sub chl) = GPP/APAR (sub chl). Daily Epsilon (sub chl) retrieved with the EO-1 Hyperion images was regressed with a linear equation of PRI (sub nadir) Epsilon (sub chl) = Alpha × PRI (sub nadir) + Beta). The satellite Epsilon(sub chl- PRI (sub nadir) linear relationship for the cornfield was implemented to develop an integrated daily GPP model [GPP = (Alpha × PRI(sub nadir) + Beta) × fAPAR (sub chl) × PAR], which was evaluated with fAPAR (sub chl) and PRI (sub nadir) retrieved from field measurements. Daily GPP estimated with this fAPAR (sub chl-) PRI (nadir) integration model was strongly correlated with the observed tower in-situ daily GPP (R(sup 2) = 0.93); with a root mean square error (RMSE) of 1.71 g C mol−(sup -1) PPFD and coefficient of variation (CV) of 16.57%. Both seasonal Epsilon (sub chl) and PRI (sub nadir) were strongly correlated with fAPAR (sub chl ) retrieved from field measurements, which indicates that chlorophyll content strongly affects seasonal epsilon (sub chl) and PRI (sub nadir). We demonstrate the potential capacity to monitor GPP with space-based visible through shortwave infrared (VSWIR) imaging spectrometers such as NASA's soon to be decommissioned EO- 1/Hyperion and the future Hyperspectral Infrared Imager (HyspIRI).

HyspIRI↗

Boundary-Layer Transition Prediction Through Loose Coupling of OVERFLOW and LASTRAC

Transition prediction based on linear stability theory is expected to more accurately reflect the causality of transition onset than phenomenological transition models based on RANS-like transport equations. To help achieve the CFD vision 2030 aim of building a CFD tool chain with automated prediction of boundary layer transition, a technique to loosely tie the NASA OVERFLOW CFD solver with the LASTRAC stability analysis tool is described. The coupled solver is then used to compute transition over selected over a flat plate in a freestream with sufficiently low levels of turbulence, NLF(1)-0416 airfoil, the 6:1 prolate spheroid at an angle of attack, and a NASA juncture flow model with symmetric wing configuration. The findings show that the loosely coupled approach can reliably predict the transition location accurately in scenarios that are dominated by a single transition mechanism involving Tollmien-Schlichting instabilities, crossflow instabilities, or separation bubble-induced transition, or include a mixture of selected mechanisms. The toolset presents here appears to be robust to the prescription of the initial transition location, and it can lead to a converged solution in four or five rounds of the mean flow calculation and stability analysis, with minimal input from the user.

boundary layer transition↗

Sparsifying priors for Bayesian uncertainty quantification in model discovery

We propose a probabilistic model discovery method for identifying ordinary differential equations governing the dynamics of observed multivariate data. Our method is based on the sparse identification of nonlinear dynamics (SINDy) framework, where models are expressed as sparse linear combinations of pre-specified candidate functions. Promoting parsimony through sparsity leads to interpretable models that generalize to unknown data. Instead of targeting point estimates of the SINDy coefficients, we estimate these coefficients via sparse Bayesian inference. The resulting method, uncertainty quantification SINDy (UQ-SINDy), quantifies not only the uncertainty in the values of the SINDy coefficients due to observation errors and limited data, but also the probability of inclusion of each candidate function in the linear combination. UQ-SINDy promotes robustness against observation noise and limited data, interpretability (in terms of model selection and inclusion probabilities) and generalization capacity for out-of-sample forecast. Sparse inference for UQ-SINDy employs Markov chain Monte Carlo, and we explore two sparsifying priors: the spike and slab prior, and the regularized horseshoe prior. UQ-SINDy is shown to discover accurate models in the presence of noise and with orders-of-magnitude less data than current model discovery methods, thus providing a transformative method for real-world applications which have limited data.

97 MATHEMATICS AND COMPUTING↗

The Considere Condition and Rapid Stretching of Linear and Branched Polymer Melts

We analyze the onset of "necking" and subsequent filament failure during the transient uniaxial elongation of viscoelastic fluid samples in extensional rheometers. In the limit of rapid elongation (such that no molecular relaxation occurs), the external work applied is all stored elastically and the Considere criterion originally developed in solid mechanics can be used to quantitatively predict the critical Hencky strain to failure. By comparing the predictions of the Doi-Edwards model for linear homopolymer melts with those of the "Pom-Pom" model for prototypical branched melts we show that the critical strain to failure in rapid elongation of a rubbery material is intimately linked to the molecular topology of the chain, especially the degree of chain branching. The onset of necking instability is monotonically shifted to larger Hencky strains as the number of branches is increased. Numerical computations at finite Deborah numbers also show that there is an optimal range of deformation rates over which homogeneous extensions can be maintained to large strain. We also consider other rapid homogeneous stretching deformations, such as biaxial and planar stretching, and show that the degree of stabilization afforded by inclusion of material with long-chain branching is a sensitive function of the imposed mode of deformation.

McKinley, Gareth H.↗

Morphology and models for the evolution of eastern Hecate Chasma, Venus

Hecate Chasma is a deep trough characterized by a chain-like concentration of coronae and corona-like features trending approximately southwest-northeast between approximately 200 and 260 degrees east longitude (terminating at Beta Regio). The section of Hecate in which we have concentrated our study is centered at 15N, 249, where the trough is especially well-defined. Nearby, a smaller chain of eight coronae lies along a minor trough parallel to the general trend of the greater chain. The trough itself is unusual in this area because it has a highly asymmetric profile. Using Magellan radar and topography data, we have examined the morphology of this area in order to assess the tectonic and volcanic history of the area. After examining the most important types of features (linear, arcuate and circular) in eastern Hecate, we present two possible models of origin. A companion abstract presents an overview of the Hecate and Parga linear deformation zones.

Hamilton, Victoria E.↗

Role of the likelihood for elastic scattering uncertainty quantification

In the last decade, uncertainty quantification (UQ) for optical model potentials (OMPs) has become a focal point for nuclear reaction theory, and several competing approaches for OMP UQ have recently been developed. Here, we clarify recent efforts to compare frequentist and Bayesian approaches in the context of OMP UQ [G. B. King et al., Phys. Rev. Lett. 122, 232502 (2019)]. We replicate a portion of that OMP UQ study but use independent statistical tools. Specifically, we compare two methods for OMP parameter inference from elastic scattering data: the Levenberg-Marquardt algorithm for χ 2 minimization on one hand and Markov chain Monte Carlo (MCMC) sampling on the other. Separately, we assess the common practice of using a renormalized likelihood (χ 2 /N), N being the number of data points, instead of the canonical weighted-least-squares likelihood (χ 2 ), as a way of accounting for unknown data correlations. Here, we show that for a generic linear model and for a five-parameter OMP analysis, frequentist and uniform-prior Bayesian approaches recover the same optimum and uncertainty estimates—not systematically larger uncertainties for the Bayesian approach, as was concluded in G. B. King et al., Phys. Rev. Lett. 122, 232502 (2019). Further, we show that if an additional, near-degenerate parameter is introduced into the same OMP analysis such that the parameter posterior becomes non-Gaussian, then covariance-based estimates of uncertainty become unreliable. Finally, we show that regardless of optimization approach, if χ 2 /N is used for the likelihood, the resulting parametric uncertainties increase by $\sqrt{N}$, and that this is responsible for the conclusions drawn in the revisited study. Based on our replication results, we find that a fortuitous cancellation of unreported errors and the renormalization factor can lead to improvement in empirical coverages, as was the case in the original comparative study. We emphasize that developing and applying a realistic likelihood function is an essential task in a UQ analysis, and that several recent UQ studies that employed a renormalized likelihood (i.e., including a 1/N factor) may have yielded unrealistically large uncertainties for elastic-scattering observables. If the parameter posterior deviates from multivariate-normal, a sampling-based approach like MCMC has a clear advantage over methods that assume the Laplace approximation holds. We note that empirical coverage can serve as an important internal check for the analyst whose model or data may have additional, unaccounted-for uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Economic and Environmental Analysis to Evaluate the Potential Value of Co-Optima Diesel Bioblendstocks to Petroleum Refiners

The U.S. petroleum refining sector is undergoing a period of historic transformation, catalyzed by the decarbonization of the U.S. economy. Diesel-boiling-range bioblendstocks have gained traction, owing to their superior fuel properties and environmental performance as compared to traditional petroleum fuels. This work couples refinery linear programming models with life cycle assessment to quantify the potential economic and environmental benefits, and trade-offs, of blending diesel-boiling-range bioblendstocks at petroleum refineries. Linear programming models were developed in Aspen Process Industry Modeling Systems (PIMS) for three representative petroleum refinery configurations of differing complexity. Seven diesel-boiling-range bioblendstocks: 4-butoxyheptane, 5-ethyl-4-propylnonane, soy biodiesel, sludge hydrothermal liquefaction diesel, polyoxymethylene ethers, renewable diesel, and hexyl hexanoate, were investigated to identify key fuel properties that influence refineries' economics and to track the effect of adding bioblendstocks on refinery-wide cradle-to-gate greenhouse gases (GHG) emissions. These analyses considered blending levels from 10 to 30 vol% and fuel demand projections over the period 2040 to 2050. This analysis determines that bioblendstock sulfur content and cetane number are the primary fuel attributes with the potential to provide value to refiners. Life cycle assessment results indicate that the use of diesel-boiling-range bioblendstocks can reduce cradle-to-gate refinery GHG emissions by up to ~ 40 % relative to conventional refinery operations when considering carbon uptake in the supply chain of the bioblendstock. Refinery-wide marginal GHG abatement costs range from 120 to 3,600 USD2016/metric tons carbon dioxide equivalent avoided across the scenarios evaluated. Reducing the price of bioblendstocks is identified as a key to their adoption.

ADVANCED PROPULSION SYSTEMS,BIOMASS FUELS,ENERGY P↗

Radiative transfer calculated from a Markov chain formalism

The theory of Markov chains is used to formulate the radiative transport problem in a general way by modeling the successive interactions of a photon as a stochastic process. Under the minimal requirement that the stochastic process is a Markov chain, the determination of the diffuse reflection or transmission from a scattering atmosphere is equivalent to the solution of a system of linear equations. This treatment is mathematically equivalent to, and thus has many of the advantages of, Monte Carlo methods, but can be considerably more rapid than Monte Carlo algorithms for numerical calculations in particular applications. We have verified the speed and accuracy of this formalism for the standard problem of finding the intensity of scattered light from a homogeneous plane-parallel atmosphere with an arbitrary phase function for scattering. Accurate results over a wide range of parameters were obtained with computation times comparable to those of a standard 'doubling' routine. The generality of this formalism thus allows fast, direct solutions to problems that were previously soluble only by Monte Carlo methods. Some comparisons are made with respect to integral equation methods.

Esposito, L. W.↗

S 8 ring content in liquid sulfur determined from x-ray diffraction

The S 8 ring content in liquid sulfur has been determined from the 4.47 Å peak in the x-ray pair distribution function over the temperature range −55 °C –330 °C. This peak represents the characteristic 3rd and 4th nearest atom-atom distances across an S 8 -ring. Three procedures were used to calculate the S 8 -ring fraction; scaling to crystalline β-S, a linear combination fit and a direct integration method. All methods gave similar values, indicating that approximately one third of the S 8 -rings break up upon melting into a distribution of short chains with an average length of 5 ± 2 atoms. Our results contradict established models of low temperature sulfur that indicate below the λ-transition the liquid comprises almost entirely of S8-rings. In addition, we find the S 8 -ring fraction increases to 76 ± 10% at −30 °C in the supercooled liquid, and decreases to 23% ± 3% at 330 °C in the high temperature melt. First principle molecular dynamics calculations confirm the onset of dynamic ring distortion via broad bond angle distributions, associated with the interstitial region between the first and second peaks in the pair distribution function. Our results are consistent with the presence of a propensity of short chains in the low temperature liquid, that are required for the bond switching mechanism responsible for the polymerization process to occur at the λ-transition temperature, T λ .

lambda transition↗

Marine Alternative Fuel Pricing, Supply, and Demand

The International Maritime Organization low sulfur fuel rules and greenhouse gas-reduction strategy may create a significant perturbation to global refinery operations, impacting volumes and prices of marine fuel globally and within the United States and incentivizing the transition to alternative fuel use. The goals of this project are to (1) enhance understanding of how very low-sulfur fuel-primarily fuel oil and diesel-and low carbon fuel requirements and promising biofuel processes will affect the marine fuel supply chain; and (2) explore how these perturbations interact with and impact indicators such as pricing, number of trips, and demand behavior, along with the potential to meet low sulfur and carbon fuel demand with biofuel supply chains, (3) merge innovative thinking in the area of marine fuels within research centers of DOE (NREL) and the U.S. Department of Transportation (Volpe). These goals will be accomplished through the combination of detailed refinery, marine fuel burn, system dynamics, and geospatially explicit linear programming models.

biofuel↗

Linear theory of the Kelvin-Helmholtz instability in the low-latitude boundary layer

The feasibility is examined of establishing characteristic profiles across the magnetospheric low-latitude boundary layer for the Kelvin-Helmholtz mode so that these profiles can be compared with satellite observations or a latitudinal chain of ground stations. An anisotropic collisionless fluid model is used instead of conventional MHD, and the finite thickness of the boundary layer and the thickness and position of the current layer are taken into account. The instability is found to be enhanced by a decrease in the thickness of the shear layer and of the current layer and by the proximity of the 'current layer' to the outer edge of the shear layer. The velocity threshold for the onset of instability is insensitive to the thickness. Characteristic profiles of the variation of plasma and field parameters across the boundary are obtained, and the importance of parameters specifying the current layer position and thickness is demonstrated.

Rajaram, R.↗

Multi-objective optimization of sustainable aviation fuel production pathways in the U.S. Corn Belt

As a potential source of low-carbon transportation energy, biofuels offer certain advantages over vehicle electrification (e.g., lower societal vulnerability to grid failures, and improved range of sustainable aviation), but also several challenges, including cost, carbon intensity, and land usage. There are also well-founded concerns that biofuel supply chains could be disrupted if extreme weather events impact feedstock yields. In this paper, we explore the use of multi-objective optimization to identify biofuel production pathways that balance cost, greenhouse gas emissions, and supply vulnerability to extreme weather. We compare the use of three different many-objective evolutionary algorithms and linear programming in optimizing biomass cultivation decisions in the U.S. Corn Belt under weather uncertainty using historical, modeled, and synthetic yield data. We consider four feedstock choices (corn, soy, switchgrass, and algae) with two land types (agricultural and marginal lands) and evaluate decisions using three alternative spatial resolutions (ranging from the USDA agricultural district level to the state level). Results show that feedstock choice is the primary driver of objective performance (i.e., the position and shape of 3D, approximate Pareto frontiers). Spatial diversification is a less effective tool in reducing exposure to weather-caused drops in crop yield.

09 BIOMASS FUELS↗

Nonlinear soliton confinement in weakly coupled antiferromagnetic spin chains

In this work, we analyze the low-energy dynamics of quasi-one-dimensional, large-$\textit{S}$ quantum antiferromagnets with easy-axis anisotropy, using a semiclassical nonlinear sigma model. The saddle point approximation leads to a sine-Gordon equation which supports soliton solutions. These correspond to the movement of spatially extended domain walls. Long-range magnetic order is a consequence of a weak interchain coupling. Below the ordering temperature, the coupling to nearby chains leads to an energy cost associated with the separation of two domain walls. From the kink-antikink two-soliton solution, we compute the effective confinement potential. At distances large compared to the size of the solitons the potential is linear, as expected for pointlike domain walls. At small distances the gradual annihilation of the solitons weakens the effective attraction and renders the potential quadratic. From numerically solving the effective one-dimensional Schrödinger equation with this nonlinear confinement potential we compute the soliton bound state spectrum. We apply the theory to CaFe 2 O 4 , an anisotropic $\textit{S}$ = 5/2 magnet based upon antiferromagnetic zigzag chains. Using inelastic neutron scattering, we are able to resolve seven discrete energy levels for spectra recorded slightly below the Néel temperature $T_N$ ≈ 200 K. These modes are well described by our nonlinear confinement model in the regime of large spatially extended solitons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Parameter inference with non-linear galaxy clustering: accounting for theoretical uncertainties

ABSTRACT We implement euclidemulator (version 1), an emulator for the non-linear correction of the matter power spectrum, into the Markov chain Monte Carlo forecasting code montepython. We compare the performance of halofit, hmcode, and euclidemulator1, both at the level of power spectrum prediction and at the level of posterior probability distributions of the cosmological parameters, for different cosmological models and different galaxy power spectrum wavenumber cut-offs. We confirm that the choice of the power spectrum predictor has a non-negligible effect on the computed sensitivities when doing cosmological parameter forecasting, even for a conservative wavenumber cut-off of $0.2\, h\, {\rm Mpc}^{-1}$. We find that euclidemulator1 is on average up to 17 per cent more sensitive to the cosmological parameters than the other two codes, with the most significant improvements being for the Hubble parameter of up to 42 per cent and the equation of state of dark energy of up to 26 per cent, depending on the case. In addition, we point out that the choice of the power spectrum predictor contributes to the risk of computing a significantly biased mean cosmology when doing parameter estimations. For the four tested scenarios we find biases, averaged over the cosmological parameters, of between 0.5σ and 2σ (from below 1σ up to 6σ for individual parameters). This paper provides a proof of concept that this risk can be mitigated by taking a well-tailored theoretical uncertainty into account as this allows to reduce the bias by a factor of 2 to 5, depending on the case under consideration, while keeping posterior credibility contours small: the standard deviations are amplified by a factor of ≤1.4 in all cases.

Astronomy & Astrophysics↗