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At least 883 records · Page 49

Pore orientation effects on the kinetics of mesostructure loss in surfactant templated titania thin films

The mesostructure loss kinetics are measured as a function of the orientation of micelles in 2D hexagonal close packed (HCP) columnar mesostructured titania thin films using in situ grazing incidence small angle x-ray scattering (GISAXS). Complementary supporting information is provided by ex situ scanning electron microscopy. Pluronic surfactant P123 acts as the template to synthesize HCP structured titania thin films. When the glass substrates are modified with crosslinked P123, the micelles of the HCP mesophase align orthogonal to the films, whereas a mix of parallel and orthogonal alignment is found on unmodified glass. The rate of mesostructure loss of orthogonally oriented (o-HCP) thin films (~60 nm thickness) prepared on modified substrate is consistently found to be less by a factor of 2.5 ± 0.35 than that measured for mixed orientation HCP films on unmodified substrates. The activation energy for mesostructure loss is only slightly greater for films on modified glass (155 ± 25 kJ/mol -1 ) than on unmodified (128 kJ/mol -1 ), which implies that the rate difference stems a greater activation entropy for mesostructure loss in o-HCP titania films. Nearly perfect orthogonal orientation of micelles on modified surfaces contributes to the lower rate of mesostructure loss by supporting the anisotropic stresses that develop within the films during annealing due to continuous curing, sintering and crystallization into the anatase phase during high temperature calcination (>450 °C). Because the film thickness dictates the propagation of orientation throughout the films and the degree of confinement, thicker (~250 nm) films cast onto P123-modified substrates have a much lower activation energy for mesostructure loss (89 ± 27 kJ/mol -1 ) due to the mix of orientations found in the films. Thus, in conclusion, this kinetic study shows that thin P123- templated o-HCP titania films are not only better able to achieve good orthogonal alignment of 3 the mesophase relative to thicker films or films on unmodified substrates, but that alignment of the mesophase in the films stabilizes the mesophase against thermally-induced mesostructure loss.

36 MATERIALS SCIENCE↗

Dual differential interferometer for measurements of broadband surface acoustic waves

A simple duel interferometer which uses two pairs of orthogonally polarized optical beams to measure both the amplitude and direction of propagation of broadband ultrasonic surface waves is described. Each pair of focused laser probe beams is used in a separate wideband differential interferometer to independently detect the component of surface wave motion along one direction on the surface. By combining the two output signals corresponding to both components, the two dimensional surface profile and its variation as a function of time is determined.

Turner, T. M.↗

CVS Decomposition of 3D Homogeneous Turbulence Using Orthogonal Wavelets

This paper compares the filtering used in Coherent Vortex Simulation (CVS) decomposition with an orthogonal wavelet basis, with the Proper Orthogonal Decomposition (POD) or Fourier filtering. Both methods are applied to a field of Direct Numerical Simulation (DNS) data of 3D forced homogeneous isotropic turbulence at microscale Reynolds number R(sub lambda) = 168. We show that, with only 3%N retained modes, CVS filtering separates the coherent vortex tubes from the incoherent background flow. The latter is structureless, has an equipartition energy spectrum, and has a Gaussian velocity probability distribution function (PDF) and an exponential vorticity PDF. On the other hand, the Fourier basis does not extract the coherent vortex tubes cleanly and leaves organized structures in the residual high wavenumber modes whose PDFs are stretched exponentials for both the velocity and the vorticity.

Farge, Marie↗

Nearly a Decade of CALIPSO Observations of Asian and Saharan Dust Properties Near Source and Transport Regions

The lidar on the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) mission, makes robust measurements of dust and has generated a length of record that is significant both seasonally and inter-annually. We exploit this record to determine a multi-year climatology of the properties of Asian and Saharan dust, in particular seasonal optical depths, layer frequencies, and layer heights of dust gridded in accordance with the Level 3 data products protocol, between 2006-2015. The data are screened using standard CALIPSO quality assurance flags, cloud aerosol discrimination (CAD) scores, overlying features and layer properties. To evaluate the effects of transport on the morphology, vertical extent and size of the dust layers, we compare probability distribution functions of the layer integrated volume depolarization ratios, geometric depths and integrated attenuated color ratios near the source to the same distributions in the far field or transport region. CALIPSO is collaboration between NASA and Centre National D'études Spatiales (CNES), was launched in April 2006 to provide vertically resolved measurements of cloud and aerosol distributions. The primary instrument on the CALIPSO satellite is the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), a near-nadir viewing two-wavelength polarization-sensitive instrument. The unique nature of CALIOP measurements make it quite challenging to validate backscatter profiles, aerosol type, and cloud phase, all of which are used to retrieve extinction and optical depth. To evaluate the uncertainty in the lidar ratios, we compare the values computed from dust layers overlying opaque water clouds, considered nominal, with the constant lidar ratio value used in the CALIOP algorithms for dust. We also explore the effects of noise on the CALIOP retrievals at daytime by comparing the distributions of the properties at daytime to the nighttime distributions.

Omar, Ali H.↗

Sequestration-based bistability enables tuning of the switching boundaries and design of a latch

Natural biological systems have evolved a diverse array of switches to realize their strategies for environmental response and development. Emerging applications of synthetic biology have begun to exploit such switches to achieve increasingly sophisticated designed behaviors. However, not all switch architectures allow facile design of the switching and memory properties. Furthermore, not all designs are built from components for which large families of variants exist, a requirement for building many orthogonal switch variants. Therefore, there is a critical need from genetic engineers for scalable strategies that yield custom bistable switches. Here, we use a sigma factor and its cognate anti-sigma factor to experimentally verify that ultrasensitivity from sequestration combined with positive feedback is sufficient to build a bistable switch. We show that sequestration allows us to predictably tune the switching boundaries, and we can easily tune our switch to function as a set–reset latch that can be toggled between two states by a pulse of inducer input.

59 BASIC BIOLOGICAL SCIENCES↗

Exact spectral gaps of random one-dimensional quantum circuits

The spectral gap of local random quantum circuits is a fundamental property that determines how close the moments of the circuit's unitaries match those of a Haar random distribution. When studying spectral gaps, it is common to bound these quantities using tools from statistical mechanics or via quantum information-based inequalities. Here, by focusing on the second moment of one-dimensional unitary circuits where nearest-neighboring gates act on sets of qudits (with open and closed boundary conditions), we show that one can exactly compute the associated spectral gaps. Indeed, having access to their functional form allows us to prove several important results, such as the fact that the spectral gap for closed boundary condition is exactly the square of the gap for open boundaries, as well as improve on previously known bounds for approximate design convergence. Finally, we verify our theoretical results by numerically computing the spectral gap for systems of up to 70 qubits, as well as comparing them to gaps of random orthogonal and symplectic circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Cell volume control at a surface for three-dimensional grid generation packages

An alternate method of calculating the cell size for orthogonality control in the solution of Poisson's 3D space equations is presented. The method provides the capability to enforce a better initial guess for the grid distribution required for boundary layer resolution. This grid point distribution is accomplished by enforcing grid spacing from a grid block boundary where orthogonality is required. The actual grid spacing or cell size for that boundary is determined by the two or four adjacent boundaries in the grid block definition, which are two dimensional grids. These two dimensional grids are in turn defined by the user using insight into the flow field and boundary layer characteristics. The adjoining boundaries are extended using a multifunctional blending scheme, with user control of the blending and interpolating functions to be used. This grid generation procedure results in an enhanced computational fluid dynamics calculation by allowing a quicker resolution of the configuration's boundary layer and flow field and by limiting the number of grid re-adaptations. The cell size specification calculation was applied to a variety of configurations ranging from axisymmetric to complex three-dimensional configurations. Representative grids are shown for the Space Shuttle and the Langley Lifting Body (HL-20).

Alter, Stephen J.↗

The stability of S-states of unit-charge Coulomb three-body systems: From H{sup −} to H{sub 2}{sup +}

High accuracy non-relativistic quantum chemical calculations of the ground state energies and wavefunctions of symmetric three-particle Coulomb systems of the form (m{sub 1}{sup ±}m{sub 2}{sup ±}m{sub 3}{sup ∓}), m{sub 1} = m{sub 2}, are calculated using an efficient and effective series solution method in a triple orthogonal Laguerre basis set. These energies are used to determine an accurate lower bound to the stability zone of unit-charge three-particle Coulomb systems using an expression for the width of the stability band in terms of g, the fractional additional binding due to a third particle. The results are presented in the form of a reciprocal mass fraction ternary diagram and the energies used to derive a parameterised function g(a{sub 3}), where a{sub 3}=m{sub 3}{sup −1}/(m{sub 1}{sup −1}+m{sub 2}{sup −1}+m{sub 3}{sup −1}) is the reciprocal mass of the uniquely charged particle. It is found that the function is not minimal at a{sub 3} = 0 which corresponds to ∞H{sup −} nor is it minimal at the positronium negative ion (Ps{sup −}) the system with the least absolute energetic gain by association with a third particle; the function g(a{sub 3}) is minimal at m{sub 1}/m{sub 3} = 0.49, and a possible physical interpretation in terms of the transition from atomic-like to molecular-like is provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures

Quantum mechanical calculations for material modeling using Kohn–Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest eigenvector-eigenvalue pairs, with N proportional to the number of electrons in the material system. Here, these calculations are computationally demanding and have asymptotic cubic scaling complexity with the number of electrons. Large-scale matrix eigenvalue problems arising from the discretization of the Kohn–Sham DFT equations employing a systematically convergent basis traditionally rely on iterative orthogonal projection methods, which are shown to be computationally efficient and scalable on massively parallel computing architectures. However, as the size of the material system increases, these methods are known to incur dominant computational costs through the Rayleigh–Ritz projection step of the discretized Kohn–Sham Hamiltonian matrix and the subsequent subspace diagonalization of the projected matrix. This work explores the potential of polynomial expansion approaches based on recursive Fermi-operator expansion as an alternative to the subspace diagonalization of the projected Hamiltonian matrix to reduce the computational cost. Subsequently, we perform a detailed comparison of various recursive polynomial expansion approaches to the traditional approach of explicit diagonalization on both multi-node central processing unit and graphics processing unit architectures and assess their relative performance in terms of accuracy, computational efficiency, scaling behavior, and energy efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A family of Nikishin systems with periodic recurrence coefficients

Suppose we have a Nikishin system of p measures with the kth generating measure of the Nikishin system supported on an interval {Delta}{sub k} subset of R with {Delta}{sub k} Intersection {Delta}{sub k+1} = Empty-Set for all k. It is well known that the corresponding staircase sequence of multiple orthogonal polynomials satisfies a (p+2)-term recurrence relation whose recurrence coefficients, under appropriate assumptions on the generating measures, have periodic limits of period p. (The limit values depend only on the positions of the intervals {Delta}{sub k}.) Taking these periodic limit values as the coefficients of a new (p+2)-term recurrence relation, we construct a canonical sequence of monic polynomials {l_brace}P{sub n}{r_brace}{sub n=0}{sup {infinity}}, the so-called Chebyshev-Nikishin polynomials. We show that the polynomials P{sub n} themselves form a sequence of multiple orthogonal polynomials with respect to some Nikishin system of measures, with the kth generating measure being absolutely continuous on {Delta}{sub k}. In this way we generalize a result of the third author and Rocha [22] for the case p=2. The proof uses the connection with block Toeplitz matrices, and with a certain Riemann surface of genus zero. We also obtain strong asymptotics and an exact Widom-type formula for functions of the second kind of the Nikishin system for {l_brace}P{sub n}{r_brace}{sub n=0}{sup {infinity}}. Bibliography: 27 titles.

97 MATHEMATICS AND COMPUTING↗

Proper Orthogonal Decomposition in Optimal Control of Fluids

In this article, we present a reduced order modeling approach suitable for active control of fluid dynamical systems based on proper orthogonal decomposition (POD). The rationale behind the reduced order modeling is that numerical simulation of Navier-Stokes equations is still too costly for the purpose of optimization and control of unsteady flows. We examine the possibility of obtaining reduced order models that reduce computational complexity associated with the Navier-Stokes equations while capturing the essential dynamics by using the POD. The POD allows extraction of certain optimal set of basis functions, perhaps few, from a computational or experimental data-base through an eigenvalue analysis. The solution is then obtained as a linear combination of these optimal set of basis functions by means of Galerkin projection. This makes it attractive for optimal control and estimation of systems governed by partial differential equations. We here use it in active control of fluid flows governed by the Navier-Stokes equations. We show that the resulting reduced order model can be very efficient for the computations of optimization and control problems in unsteady flows. Finally, implementational issues and numerical experiments are presented for simulations and optimal control of fluid flow through channels.

Ravindran, S. S.↗

Aeroelastic Uncertainty Quantification Studies Using the S4T Wind Tunnel Model

This paper originates from the joint efforts of an aeroelastic study team in the Applied Vehicle Technology Panel from NATO Science and Technology Organization, with the Task Group number AVT-191, titled "Application of Sensitivity Analysis and Uncertainty Quantification to Military Vehicle Design." We present aeroelastic uncertainty quantification studies using the SemiSpan Supersonic Transport wind tunnel model at the NASA Langley Research Center. The aeroelastic study team decided treat both structural and aerodynamic input parameters as uncertain and represent them as samples drawn from statistical distributions, propagating them through aeroelastic analysis frameworks. Uncertainty quantification processes require many function evaluations to asses the impact of variations in numerous parameters on the vehicle characteristics, rapidly increasing the computational time requirement relative to that required to assess a system deterministically. The increased computational time is particularly prohibitive if high-fidelity analyses are employed. As a remedy, the Istanbul Technical University team employed an Euler solver in an aeroelastic analysis framework, and implemented reduced order modeling with Polynomial Chaos Expansion and Proper Orthogonal Decomposition to perform the uncertainty propagation. The NASA team chose to reduce the prohibitive computational time by employing linear solution processes. The NASA team also focused on determining input sample distributions.

Nikbay, Melike↗

Conjugation-based genome engineering enables rapid prototyping and bioproduction in non-model bacteria

Abstract Non-model bacteria offer unique metabolic capabilities for sustainable bioproduction, yet their limited genetic accessibility hinders systematic strain development. Here we present conjugation-based serine recombinase-assisted genome engineering (cSAGE), a broad-host-range platform that enables predictable, iterative genomic integration in transformation-resistant bacteria. cSAGE combines conjugative DNA delivery, standardized low-copy vectors, orthogonal recombinases, and modular genetic parts to support rapid pathway assembly and cross-host benchmarking. Using purple nonsulfur bacteria as a testbed, we integrate promoter engineering, multi-payload genome modification, and genome-scale metabolic modeling to empirically evaluate host-dependent pathway performance. Applying this workflow, we identify strain-specific differences in photosynthetic conversion of lignin-derived p -coumarate to the thermoplastic precursor p -vinylphenol. By enabling genome engineering and functional comparison across diverse bacteria using a single plasmid system, cSAGE provides a general framework for non-model strain prototyping and biotransformation discovery.

Guzman, Michael S. [Department of Chemical Enginee↗

Seasonal Bias in Global Ocean Color Observations

In this study we identify a seasonal bias in the ocean color satellite derived remote sensing reflectances (Rrs(λ); sr-1) at the ocean color validation site, MOBY (Marine Optical BuoY). The seasonal bias in Rrs(λ) is present to varying degrees in all ocean color satellites examined, including VIIRS (Visible Infrared Imaging Radiometer Suite), SeaWiFS (Sea-viewing Wide Field-of-view Sensor), and MODIS (Moderate Resolution Imaging Spectrometer). The relative bias in Rrs has spectral dependence. Products derived from Rrs(λ) are affected by the bias to varying degrees, with particulate backscattering varying up to 50% over a year, chlorophyll varying up to 25% over a year, and absorption from phytoplankton or dissolved material varying by up to 15%. The propagation of Rrs(λ) bias into derived products is broadly confirmed on regional and global scales using Argo floats and data from the CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) instrument aboard the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder) satellite. The artifactual seasonality in ocean color is prominent in areas of low biomass (i.e., subtropical gyres) and is not easily discerned in areas of high biomass. While we have eliminated several candidates that could cause the biases in Rrs(λ), there are still outstanding questions regarding potential contributions from atmospheric corrections. Specifically, we provide evidence that the aquatic bidirectional reflectance distribution function may in part cause the observed seasonal bias, but this does not preclude an additional effect of the aerosol estimation. Our investigation highlights the contributions that atmospheric correction schemes can make in introducing biases in Rrs (λ) and we recommend more simulations to discern these influence Rrs (λ) biases. Community efforts are needed to find the root cause of the seasonal bias because all past, present, and future data are or will be affected until a solution is implemented.

satellite ocean color↗

Magnetic Mapping in the Inner Magnetosphere using Kamodo

Many models require specialized access and interpolation schemes to effectively extract and interpolate their outputs. In particular, the Block-Adaptive Tree Solarwind Roe Upwind Scheme (BATSRUS) component of the Space Weather Modeling Framework (SWMF) requires Kamodo to take advantage of its block-based adaptive grid structure, and the Lyon-Fedder Mobarry magnetosphere model (or its successor GAMERA) needs a scheme that appreciates the distorted spherical arrangement of grid vertices on a non-orthogonal grid. With the flythrough layer developed by Ringuette et al. (SH42E-2337), the underlying model readers have been adapted to use multiple time steps in a single Python session to perform 4- dimensional interpolations in time and space. Kamodo now utilizes lazy interpolation that loads data only when needed. We present the successful integration of SWMF/BATSRUS magnetosphere access and interpolation into the new 4D Kamodo framework utilizing an external library of C code. Through function composition, Kamodo facilitates the calculation of derived quantities and the transformation of positions and vectors into different coordinate systems. This work is a significant step towards performing field line tracing in Kamodo with SWMF magnetosphere outputs.

Lutz Rastaetter↗

Data-driven projection pursuit adaptation of polynomial chaos expansions for dependent high-dimensional parameters

Uncertainty quantification (UQ) and inference involving a large number of parameters are valuable tools for problems associated with heterogeneous and non-stationary behaviors. The difficulty with these problems is exacerbated when these parameters are statistically dependent requiring statistical characterization over joint measures. Probabilistic modeling methodologies stand as effective tools in the realms of UQ and inference. Among these, polynomial chaos expansions (PCE), when adapted to low-dimensional quantities of interest (QoI), provide effective yet accurate approximations for these QoI in terms of an adapted orthogonal basis. These adaptation techniques have been cast as projection pursuits in Gaussian Hilbert space in what has been referred to as a projection pursuit adaptation (PPA) by Xiaoshu Zeng and Roger Ghanem (2023). The PPA method efficiently identifies an optimal low-dimensional space for representing the QoI and simultaneously evaluates an optimal PCE within that space. The quality of this approximation clearly depends on the size of the training dataset, which is typically a function of the adapted reduced dimension. Here, the complexity of the problem is thus mediated by the complexity of the low-dimensional quantity of interest and not the complexity of the high-dimensional parameter space.

Data-driven↗

Band gap engineering in finite elongated graphene nanoribbon heterojunctions: Tight-binding model

A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our model, the GNR heterojunction is divided into three parts: a left (L) part, middle (M) part, and right (R) part. The left part is a GNR of width W{sub L}, the middle part is a GNR of width W{sub M}, and the right part is a GNR of width W{sub R}. We assume that the left and right parts of the GNR heterojunction interact with the middle part only. Under this approximation, the Hamiltonian of the system can be expressed as a block tridiagonal matrix. The matrix elements of the tridiagonal matrix are computed using real space nearest neighbor orthogonal TB approximation. The electronic structure of the GNR heterojunction is analyzed by computing the density of states. We demonstrate that for heterojunctions for which W{sub L} = W{sub R}, the band gap of the system can be tuned continuously by varying the length of the middle part, thus providing a new approach to band gap engineering in GNRs. Our TB results were compared with calculations employing divide and conquer rule in combination with density functional theory (DFT) and were found to agree nicely.

36 MATERIALS SCIENCE↗

Characteristic-eddy decomposition of turbulence in a channel

Lumley's proper orthogonal decomposition technique is applied to the turbulent flow in a channel. Coherent structures are extracted by decomposing the velocity field into characteristic eddies with random coefficients. A generalization of the shot-noise expansion is used to determine the characteristic eddies in homogeneous spatial directions. Three different techniques are used to determine the phases of the Fourier coefficients in the expansion: (1) one based on the bispectrum, (2) a spatial compactness requirement, and (3) a functional continuity argument. Similar results are found from each of these techniques.

Moin, Parviz↗