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At least 451 records · Page 25

Generating synthetic signaling networks for in silico modeling studies

Predictive models of signaling pathways have proven to be difficult to develop. Reasons include the uncertainty in the number of species, the complexity in species’ interactions, and the sparseness and uncertainty in experimental data. Traditional approaches to developing mechanistic models rely on collecting experimental data and fitting a single model to that data. This approach works for simple systems but has proven unreliable for complex systems such as biological signaling networks. For example, uncertainty and sparseness of the data often result in overfitted models that have little predictive value beyond recapitulating the experimental data itself. Thus, there is a need to develop new approaches to create predictive mechanistic models of complex systems. However, to determine the effectiveness of any new algorithm, a baseline model is needed to test its performance. To meet this need, we developed a method for generating artificial synthetic networks that are reasonably realistic and thus can be treated as ground truth models. These synthetic models can then be used to generate synthetic data for developing and testing algorithms designed to recover the underlying network topology and associated parameters. Here, we describe a simple approach for generating synthetic signaling networks that can be used for this purpose.

42 ENGINEERING↗

Elucidating the Discharge Behavior of Aqueous Zinc Sulfur Batteries in the Presence of Molybdenum(IV) Chalcogenide Catalyst: The Criticality of Interfacial Electrochemistry

The aqueous zinc-sulfur battery holds promise for significant capacity and energy density with low cost and safe operation based on environmentally benign materials. However, it suffers from the sluggish kinetics of the conversion reaction. Here, we highlight the efficacy of molybdenum(IV) sulfide (MoS 2 ) to reduce the overpotential of S-ZnS conversion in aqueous electrolytes and study the discharge products formed at the solid-solid and solid-liquid interfaces using experimental and theoretical approaches. Specifically, the MoS 2 -catalyzed electrochemical conversion reaction is characterized via ex situ X-ray diffraction (XRD), transmission electron microscopy (TEM) with energy dispersive spectroscopy (EDS), Raman spectroscopy, synchrotron-based Mo K-edge X-ray absorption spectroscopy (XAS), and in situ synchrotron-based X-ray computed tomography (XCT). Additionally, operando synchrotron-based S K-edge XAS and X-ray fluorescence (XRF) maps are collected to determine the spatial evolution of sulfur-based species at the electrode-electrolyte interface. Further, coupling the operando S K-edge XAS data with the simulated spectra and fitting the data suggested a possible ZnS 2 intermediate phase.

25 ENERGY STORAGE↗

Edible oil structures at low and intermediate concentrations. II. Ultra-small angle X-ray scattering of in situ tristearin solids in triolein

Ultra-small angle X-ray scattering has been used for the first time to elucidate, in situ, the aggregation structure of a model edible oil system. The three-dimensional nano- to micro-structure of tristearin solid particles in triolein solvent was investigated using 5, 10, 15, and 20% solids. Three different sample preparation procedures were investigated: two slow cooling rates of 0.5°/min, case 1 (22 days of storage at room temperature) and case 2 (no storage), and one fast cooling of 30°/min, case 3 (no storage). The length scale investigated, by using the Bonse-Hart camera at beamline ID-15D at the Advanced Photon Source, Argonne National Laboratory, covered the range from 300 Å to 10 μm. The unified fit and the Guinier-Porod models in the Irena software were used to fit the data. The former was used to fit 3 structural levels. Level 1 structures showed that the primary scatterers were essentially 2-dimensional objects for the three cases. The scatterers possessed lateral dimensions between 1000 and 4300 Å. This is consistent with the sizes of crystalline nanoplatelets present which were observed using cryo-TEM. Level 2 structures were aggregates possessing radii of gyration, R{sub g2} between 1800 Å and 12000 Å and fractal dimensions of either D{sub 2}=1 for case 3 or 1.8≤D{sub 2}≤2.1 for case 1 and case 2. D{sub 2} = 1 is consistent with unaggregated 1-dimensional objects. 1.8 ≤ D{sub 2} ≤ 2.1 is consistent with these 1-dimensional objects (below) forming structures characteristic of diffusion or reaction limited cluster-cluster aggregation. Level 3 structures showed that the spatial distribution of the level 2 structures was uniform, on the average, for case 1, with fractal dimension D{sub 3}≈3 while for case 2 and case 3 the fractal dimension was D{sub 3}≈2.2, which suggested that the large-scale distribution had not come to equilibrium. The Guinier-Porod model showed that the structures giving rise to the aggregates with a fractal dimension given by D{sub 2} in the unified fit level 2 model were cylinders described by the parameter s≈1 in the Guinier-Porod model. The size of the base of these cylinders was in agreement with the cryo-TEM observations as well as with the results of the level 1 unified fit model. By estimating the size of the nanoplatelets and understanding the structures formed via their aggregation, it will be possible to engineer novel lipids systems that embody desired functional characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Landau-Ginzburg description of anomalous properties of novel room temperature multiferroics Pb(Fe{sub 1/2}Ta{sub 1/2}){sub x}(Zr{sub 0.53}Ti{sub 0.47}){sub 1-x}O{sub 3} and Pb(Fe{sub 1/2}Nb{sub 1/2}){sub x}(Zr{sub 0.53}Ti{sub 0.47}){sub 1−x}O{sub 3}

Landau-Ginzburg thermodynamic formalism is used for the description of the anomalous ferroelectric, ferromagnetic, and magnetoelectric properties of Pb(Fe{sub 1/2}Ta{sub 1/2}){sub x}(Zr{sub 0.53}Ti{sub 0.47}){sub 1−x}O{sub 3} and Pb(Fe{sub 1/2}Nb{sub 1/2}){sub x}(Zr{sub 0.53}Ti{sub 0.47}){sub 1−x}O{sub 3} micro-ceramics. We calculated temperature, composition, and external field dependences of ferroelectric, ferromagnetic, and antiferromagnetic phases transition temperatures, remanent polarization, magnetization, hysteresis loops, dielectric permittivity, and magnetoelectric coupling. Special attention was paid to the comparison of developed theory with experiments. It appeared possible to describe adequately main experimental results including a reasonable agreement between the shape of calculated and measured hysteresis loops and remnant polarization. Since Landau-Ginzburg thermodynamic formalism appertains to single domain properties of a ferroic, we did not aim to describe quantitatively the coercive field under the presence of realistic poly-domain switching. Information about linear and nonlinear magnetoelectric coupling coefficients was extracted from the experimental data. From the fitting of experimental data with theoretical formula, we obtained the composition dependence of Curie-Weiss constant that is known to be inversely proportional to harmonic (linear) dielectric stiffness, as well as the strong nonlinear dependence of anharmonic parameters in free energy. Keeping in mind the essential influence of these parameters on multiferroic properties, the obtained results open the way to govern practically all the material properties with the help of suitable composition choice. A forecast of the strong enough influence of antiferrodistortive order parameter on the transition temperatures and so on the phase diagrams and properties of multiferroics are made on the basis of the developed theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling the distribution of Mg II absorbers around galaxies using background galaxies and quasars

We present joint constraints on the distribution of Mg II absorption around high redshift galaxies obtained by combining two orthogonal probes, the integrated Mg II absorption seen in stacked background galaxy spectra and the distribution of parent galaxies of individual strong Mg II systems as seen in the spectra of background quasars. We present a suite of models that can be used to predict, for different two- and three-dimensional distributions, how the projected Mg II absorption will depend on a galaxy's apparent inclination, the impact parameter b and the azimuthal angle between the projected vector to the line of sight and the projected minor axis. In general, we find that variations in the absorption strength with azimuthal angles provide much stronger constraints on the intrinsic geometry of the Mg II absorption than the dependence on the inclination of the galaxies. In addition to the clear azimuthal dependence in the integrated Mg II absorption that we reported earlier in Bordoloi et al., we show that strong equivalent width Mg II absorbers (W{sub r} (2796) ≥ 0.3 Å) are also asymmetrically distributed in azimuth around their host galaxies: 72% of the absorbers in Kacprzak et al., and 100% of the close-in absorbers within 35 kpc of the center of their host galaxies, are located within 50° of the host galaxy's projected semi minor axis. It is shown that either composite models consisting of a simple bipolar component plus a spherical or disk component, or a single highly softened bipolar distribution, can well represent the azimuthal dependencies observed in both the stacked spectrum and quasar absorption-line data sets within 40 kpc. Simultaneously fitting both data sets, we find that in the composite model the bipolar cone has an opening angle of ∼100° (i.e., confined to within 50° of the disk axis) and contains about two-thirds of the total Mg II absorption in the system. The single softened cone model has an exponential fall off with azimuthal angle with an exponential scale length in opening angle of about 45°. We conclude that the distribution of Mg II gas at low impact parameters is not the same as that found at high impact parameters. At larger impact parameters beyond 40 kpc, there is evidence for a much more symmetric distribution, significantly different from that closer in to the galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Azimuthal asymmetries in unpolarized Drell-Yan processes and the Boer-Mulders distributions of antiquarks

Using a previous extraction of the quark Boer-Mulders distributions from semiinclusive deep inelastic scattering data, we fit the unpolarized Drell-Yan data on the $\cos 2 \phi$ asymmetry, determining the antiquark Boer-Mulders distributions. A good agreement with the data is found in the region of low $q_T$, where the transverse-momentum factorization approach applies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Octet scalars shaping LHC distributions in 4-jet final states

We study properties of a hypothetical scalar particle, Θ, which is a color octet and an electroweak singlet. At hadron colliders, Θ is pair produced through its QCD coupling to gluons, so that its mass determines the cross section. It decays at tree level into $q\bar{q}$ through dimension-5 operators, and at one loop into gluons. Thus, the main LHC signature of Θ is a pair of dijets of equal invariant mass. The CMS search in this channel shows a 3.6σ excess over the QCD background for a dijet mass M jj ≈ 0.95 TeV, which can be due to Θ : its production cross section (65 fb for a real scalar) and the acceptance of the CMS event selection applied to pp → ΘΘ → ($q\bar{q}$) ($q\bar{q}$) yield a rate consistent with the excess. Furthermore, the shape of the dσ/dM jj signal is in agreement with the CMS result. Given the data-driven background fit performed by CMS, we find that a complex scalar (whose production rate is twice as large) fits better the data than a real scalar. Besides the pair of dijets, testable LHC signals include a trijet-dijet topology, a $t\bar{t}$ pair plus a dijet resonance, as well as final states involving a Higgs, W or Z boson plus jets.

Dobrescu, Bogdan A. [Fermi National Accelerator La↗

Analytic fits to atom-in-jellium shear modulus predictions

Fits to AJ shear modulus calculations from ρ0 to the limit of the corresponding AJ EOS table (usually 1000 ρ0), adjusted to reproduce STP shear modulus where possible. Fitting minimized the fractional difference, so low-pressure points would be reproduced accurately despite the wide-ranging tabulation. AJ calculations were at T=0. Isochoric variation G(T) has been small for all cases spot-tested so far, and may have either sign. The fitted equation usually matches the AJ data to within a few percent. Between numerical noise in the AJ calculation and probably-physical structure not captured by the equation, the deviation could be up to 20% in some places in most models, and 30% in a few. AJ does not capture structural phase transitions or phases stabilized by directional bonds, where the shear modulus may vary by a greater amount. Where possible, STP ρ,G were used as parameters, and low pressure AJ points were de-weighted or removed if necessary. Otherwise, such as where AJ fails to capture solid phases with a significantly different shear modulus, the AJ data were fitted as far down in pressure as possible, G0 was also fitted if necessary, and ρ0 was also adjusted if needed to keep G0>0. The resulting models are not intended for use at low pressure, though some are probably adequate for practical purposes

36 MATERIALS SCIENCE↗

Fast Emulation of Expensive Simulations using Approximate Gaussian Processes [Slides]

Nuclear Computational Low-Energy Initiative (NUCLEI) collaboration uses Density Functional Theory (DFT) simulations to predict the structure and binding energies of nuclei over a wide range of proton (Z) and neutron (N) numbers. The DFT simulations utilize a particular parameterization of a Skyrme energy density functional called UNEDF1 which depends on 12 free parameters that must be fit to data (M Kortelainen et al 2014). Fitting involves comparing (e.g.) predicted binding energies of nuclei to experimentally measured values. We use only binding energies as observables, but DFT with UNEDF1 will predict structure (shape) observables as well. In this work, assessing the capability of approximate GP emulators to balance emulator accuracy with computational speed to facilitate improved UNEDF1 calibration. Sparse GPs are straightforward to train and accurate. Calibration is not straightforward with MCMC (using MH or HMC/NUTS). We produced reusable software for continuing and building on this work as well as accessing and using Darwin cluster compute resources

97 MATHEMATICS AND COMPUTING↗

A New Vehicle-to-Vehicle Communication Technology Based on Binary Light Code

The proliferation of Connected and Autonomous Vehicles (CAVs) has necessitated the development of efficient, reliable communication methods between vehicles and their surroundings. This study presents a novel methodology, the VECTOR system, that addresses this need by converting dynamic vehicle data into a binary code and displaying it on an LED panel. The system involves a three-step process of data collection, polynomial fitting of velocity data, and encoding the polynomial parameters into binary form using a Cyclic Redundancy Check (CRC). The study also explores the practical application of this system by conducting experiments with modified Lincoln MKZ hybrids, demonstrating the feasibility and efficiency of this approach. The paper presents both the methodology and results of these experiments, further expanding upon the potential applications and implications for CAV technology. By comparing the final accuracy, we find this approach can achieve 80% of the original velocity data.

Ma, Ke↗

A Parametric Reduced-Order Model for Inverter Short-Circuit Response in Protection Studies

This paper presents a reduced-order model (ROM) for grid-following (GFL) inverters that reproduces inverter fault current trajectories, including sub transients, transient, and steady-state phases, across a range of fault types, locations, and pre-fault operating points. . The proposed model is developed by: Constructing the positive- and negative-sequence current with parameterization fitted by large data training and fitting Validating using EMT simulation against EMT full model and demonstrating the ROM's capability to capture fault current magnitude, phase angle, and oscillatory transients. Building a standard EMT simulation platform library component for easy configuration and application.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Silicon vidicon imaging of Jupiter - 4100- to 8300-A absolute reflectivities and limb darkening of spatially resolved regions

Jupiter was observed in six continuum wavelength channels in the region 4100-8300 A, using a silicon vidicon imaging photometer. Spectral reflectivities and high spatial resolution limb-darkening curves for several belts and zones have been extracted from the data. Simple model fits to the data yield information regarding spectral and spatial variations in single-scattering albedos and shape of particle single-scattering phase functions. Belts appear to be more backscattering than zones, particularly in the blue. The data are in moderate agreement with limb-darkening predicted by models derived from the center-to-limb variation in equivalent width of the H2 4-0 S(1) quadrupole line (Cochran, 1976) in the South Tropical Zone, but strongly disagree with the results of such models for the North Equatorial Belt.

Diner, D. J.↗

Optical to mid-infrared polarimetry of OH 0739-14

Optical and mid-IR polarimetry and optical photometry are presented for OH 0739 - 14 (= OH 231.8 + 4.2), and previous NIR polarimetry is confirmed. The wavelength dependence of the polarization is modeled. A model using 50-nm silicate grains fits the data at optical and NIR wavelengths but does not do well at the 10-micron silicate feature. The model with 100-nm ice grains fits the data well except at the L band, which is near the 3.08-micron ice absorption feature. The source is most likely to contain a mixture of these two grain species.

Heckert, Paul A.↗

Atmospheric effects on the risetime and waveshape of sonic booms

Accurate prediction of human response to sonic booms from proposed HSCT aircraft depends on a knowledge of the waveshape and risetime of the boom at the ground. In previous work, we have developed a numerical technique to predict the combined effects of molecular absorption and finite wave distortion on the sonic boom as it propagates from the aircraft to the top of the turbulent boundary layer. We have more recently developed a scattering center based model to calculate the effects of turbulence on the sonic boom waveform as it propagates through this boundary layer. Calculations have been performed using single scales of turbulence and compared to measurements at Edwards AFB in the late 1960's. A model of the atmosphere involving two scales each for convective and mechanical turbulence has been developed and fit to meteorological data collected during JAPE 2. Scattering calculations employing this model underpredict the number of unperturbed waveforms. In order to develop a more realistic model of the atmosphere, the JAPE 2 meteorological data has been fit to a von Karman spectrum. Results of scattering using this multi-scale model will be presented. The combination of finite wave effects with turbulent scattering predictions includes the principal effects of the atmosphere on the sonic boom from the HSCT.

Raspet, Richard↗

The BATSE Gamma-Ray Burst E-Peak Distribution

Gamma-ray burst observed by BATSE are found to have approximately the same characteristic energy, denoted as E_p. We examine whether instrumental effects can give rise to this observation. We simulate the derivation of E-p and determine that the values in the BATSE sample are accurate and complete above a minimum fluence. We simulate the triggering of BATSE on gamma-ray bursts, deriving the efficiency of detecting bursts as a function of characteristic energy. From this simulation, we model the observed E_p distribution function expected when the intrinsic distribution function is a power-law. We find that this distribution produces poor fits to the observations. We find that a log-normal intrinsic distribution with a power-law tail gives a good fit to the data. From these fits, we conclude that instrumental effects cannot produce the observed E_p distribution, and that the observed distribution is a consequence of a narrow intrinsic distribution of E_p in gamma-ray bursts.

Brainerd, Jerome J.↗

Termolecular ion-molecule reactions in Titan's atmosphere. IV. A search made at up to 1 micron in pure hydrocarbons

The results of a study of ion-molecule reactions occurring in pure methane, acetylene, ethylene, ethane, propyne, propene, propane, and diacetylene at pressures up to 40 microns of pressure are reported. A variety of experimental methods are used: The standard double resonance in an ICR, for determination of the precursor ions and the modulated double resonance ejection in an ICR, for the determination of the daughter ions. The FA-SIFT technique was used for validation and examination of termolecular reactions with rate coefficients that are less than 10(-26) cm(6) s(-1). An extensive database of reaction kinetics already exists for many of these reactions. The main point of this study was the determination of the accuracy of this database and to search for any missing reactions and reaction channels that may have been omitted from earlier investigations. A specific objective of this work was to extend the study to the highest pressures possible to find out if there were any important termolecular reaction channels occurring. A new approach was used here. In the pure hydrocarbon gases the mass spectra were followed as a function of the pressure changes of the gas. An initial guess was first made using the current literature as a source of the reaction kinetics that were expected. A model of the ion abundances was produced from the solution of the partial differential equations in terms of reaction rate coefficients and initial abundances. The experimental data was fitted to the model for all of the pressures by a least squares minimization to the reaction rate coefficients and initial abundances. The reaction rate coefficients obtained from the model were then compared to the literature values. Several new channels and reactions were discovered when the modeled fits were compared to the actual data. This is all explained in the text and the implications of these results are discussed for the Titan atmosphere.

Hydrocarbons, Acyclic/analysis↗

Comptonization signatures in the prompt emission of gamma-ray bursts

We report results of a systematic study of the broadband (2-2000 keV) time-resolved prompt emission spectra of a sample of gamma-ray bursts (GRBs) detected with both Wide Field Cameras (WFCs) on board the BeppoSAX satellite and the Burst and Transient Source Experiment (BATSE) on board the Compton Gamma Ray Observatory. The main goal of this paper is to test spectral models of the GRB prompt emission that have recently been proposed. In particular, we test a recent photospheric model proposed, i.e., blackbody plus power law, the addition of a blackbody emission to the Band function in the cases in which this function does not fit the data, and a recent Comptonization model. By considering the few spectra for which the simple Band function does not provide a fully acceptable fit to the data, we find a statistically significant better fit by adding a blackbody to this function only in one case. We confirm earlier results found fitting the BATSE spectra alone with a blackbody plus power law. Instead, when the BATSE GRB spectra are joined to those obtained with WFCs (2-28 keV), this model becomes unacceptable in most time intervals in which we subdivide the GRB light curves. We find instead that the Comptonization model is always acceptable, even in the few cases in which the Band function is inconsistent with the data. We discuss the implications of these results.

79 ASTRONOMY AND ASTROPHYSICS↗