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At least 451 records · Page 25

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DOE OSTI2017

All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol

In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to :obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce;the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.

Qiao, Baofu↗

DOE OSTI2021

Dynamic Mode Decomposition of Random Pressure Fields over Bluff Bodies

Fluctuating surface pressures on a bluff body exposed to a boundary layer flow generally are characterized as a spatiotemporally varying random field. In this paper, a dynamic mode decomposition (DMD) was applied to extract dominant features embedded in these random pressure fields. Utilizing an unsupervised machine learning algorithm, spatial modes and their temporal variations were grouped into different clusters at scales, e.g., macro, meso, and micro. A proper orthogonal decomposition (POD) of the experimental data was carried out to observe commonalities and distinctive perspectives each decomposition offers. Here, a comprehensive examination of the DMD/POD for their convergence criteria, data sufficiency, and modal components analysis was conducted. The physical interpretation of the spatiotemporal pressure field based on these decomposition schemes was discussed. At different scales, the DMD modes can capture the evolution of aerodynamic features, e.g., convection of vortices (or vortex tubes) and other structures. The distribution of energy among these three broad scales also reflects an energy cascade in pressure fluctuations akin to turbulence.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Threshold ionization, structural isomers, and electronic states of M{sub 2}O{sub 2} (M = Sc, Y, and La)

M{sub 2}O{sub 2} (M = Sc, Y, and La) were synthesized in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio calculations. Adiabatic ionization energies (AIEs) and several vibrational frequencies were measured accurately for the first time from the MATI spectra. Six possible structural isomers of M{sub 2}O{sub 2} were considered in the calculations and the three converged structures were used in the spectral analysis. A planar cyclic structure in D{sub 2h} point group was predicted to be the most stable one by the theory and observed by the experiment. The cyclic structure is formed by joining two MO{sub 2} fragments together through two shared oxygen atoms. In forming the ground state clusters, each metal atom loses two (n − 1)d electrons and as a result, has only one ns electron in the metal-based valence orbital. The ground electronic state of Sc{sub 2}O{sub 2} is {sup 1}A{sub g}, and those of Y{sub 2}O{sub 2} and La{sub 2}O{sub 2} are {sup 3}B{sub 1u}. Ionization of both {sup 1}A{sub g} and {sup 3}B{sub 1u} neutral states yields the {sup 2}A{sub g} ion state by removing one of the two ns electrons, and the resultant ion has a similar geometry to the neutral cluster. The AIEs of the clusters are 5.5752 (6), 5.2639 (6), 4.5795 (6) eV for M = Sc, Y, and La, respectively. The vibrational frequencies of the observed modes, including O-M and M-M stretches, are in the range of 200–800 cm{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Synapse-specific catecholaminergic modulation of neuronal glutamate release

Norepinephrine in vertebrates and its invertebrate analog, octopamine, regulate the activity of neural circuits. We find that, when hungry,Drosophilalarvae switch activity in type II octopaminergic motor neurons (MNs) to high-frequency bursts, which coincide with locomotion-driving bursts in type I glutamatergic MNs that converge on the same muscles. Optical quantal analysis across hundreds of synapses simultaneously reveals that octopamine potentiates glutamate release by tonic type Ib MNs, but not phasic type Is MNs, and occurs via the G q -coupled octopamine receptor (OAMB). OAMB is more abundant in type Ib terminals and acts through diacylglycerol and its target Unc13A, a key component of the glutamate release machinery. Potentiation varies significantly—by up to 1,000%—across synapses of a single Ib axon, with synaptic Unc13A levels determining both release probability and potentiation. We propose that a dual molecular mechanism—an upstream neuromodulator receptor and a downstream transmitter release controller—fine-tunes catecholaminergic modulation so that strong tonic synapses exhibit large potentiation, while weaker tonic and all phasic synapses maintain consistency, yielding a sophisticated regulation of locomotor behavior.

Science & Technology - Other Topics↗

DOE OSTI2022

Dark energy survey year 3 results: Cosmology with peaks using an emulator approach

ABSTRACT We constrain the matter density Ωm and the amplitude of density fluctuations σ8 within the ΛCDM cosmological model with shear peak statistics and angular convergence power spectra using mass maps constructed from the first three years of data of the Dark Energy Survey (DES Y3). We use tomographic shear peak statistics, including cross-peaks: peak counts calculated on maps created by taking a harmonic space product of the convergence of two tomographic redshift bins. Our analysis follows a forward-modelling scheme to create a likelihood of these statistics using N-body simulations, using a Gaussian process emulator. We take into account the uncertainty from the remaining, largely unconstrained ΛCDM parameters (Ωb, ns, and h). We include the following lensing systematics: multiplicative shear bias, photometric redshift uncertainty, and galaxy intrinsic alignment. Stringent scale cuts are applied to avoid biases from unmodelled baryonic physics. We find that the additional non-Gaussian information leads to a tightening of the constraints on the structure growth parameter yielding $S_8~\equiv ~\sigma _8\sqrt{\Omega _{\mathrm{m}}/0.3}~=~0.797_{-0.013}^{+0.015}$ (68 per cent confidence limits), with a precision of 1.8 per cent, an improvement of 38 per cent compared to the angular power spectra only case. The results obtained with the angular power spectra and peak counts are found to be in agreement with each other and no significant difference in S8 is recorded. We find a mild tension of $1.5 \, \sigma$ between our study and the results from Planck 2018, with our analysis yielding a lower S8. Furthermore, we observe that the combination of angular power spectra and tomographic peak counts breaks the degeneracy between galaxy intrinsic alignment AIA and S8, improving cosmological constraints. We run a suite of tests concluding that our results are robust and consistent with the results from other studies using DES Y3 data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Impact of three-body forces on elastic nucleon-nucleus scattering observables

In a previous series of papers we investigated the domain of applicability of chiral potentials to the construction of a microscopic optical potential (OP) for elastic nucleon-nucleus scattering. The OP was derived at the first order of the spectator expansion of the Watson multiple scattering theory and its final expression was a folding integral between the nucleon-nucleon ( N N ) t matrix and the nuclear density of the target. In the calculations N N and three-nucleon ( 3 N ) chiral interactions were used for the target density and only the N N interaction for the N N t matrix. The purpose of this study is to achieve another step towards the calculation of a more consistent OP introducing the 3 N force also in the dynamic part of the OP. The full treatment of the 3 N interaction is beyond our present capabilities. Thus, here it is approximated with a density dependent N N interaction obtained after the averaging over the Fermi sphere. In practice, in our model the 3 N force acts as a medium correction of the bare N N interaction used to calculate the t matrix. Even if the 3 N force is treated in an approximate way, this method naturally extends our previous model of the OP and allows a direct comparison of our present and previous results. We consider as case studies the elastic scattering of nucleons off C 12 and O 16 . We present results for the differential cross section and the spin observables for different values of the projectile energy. From the comparison with the experimental data and with the results of our previous model we assess the importance of the 3 N interaction in the dynamic part of the OP. Conclusions: Our analysis indicates that the contribution of the 3 N force in the t matrix is small for the differential cross section and it is sizable for the spin observables, in particular, for the analyzing power. We find that the two-pion exchange term is the major contributor to the 3 N force. A chiral expansion order-by-order analysis of the scattering observables confirms the convergence of our results at the next-to-next-to-next-to-leading-order, as already established in our previous work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Two nucleon systems at m π ~ 450 MeV from lattice QCD

Nucleon-nucleon systems are studied with lattice quantum chromodynamics at a pion mass of $m_\pi\sim 450~{\rm MeV}$ in three spatial volumes using $n_f=2+1$ flavors of light quarks. At the quark masses employed in this work, the deuteron binding energy is calculated to be $B_d = 14.4^{+3.2}_{-2.6} ~{\rm MeV}$, while the dineutron is bound by $B_{nn} = 12.5^{+3.0}_{-5.0}~{\rm MeV}$. Over the range of energies that are studied, the S-wave scattering phase shifts calculated in the 1S0 and 3S1-3D1 channels are found to be similar to those in nature, and indicate repulsive short-range components of the interactions, consistent with phenomenological nucleon-nucleon interactions. In both channels, the phase shifts are determined at three energies that lie within the radius of convergence of the effective range expansion, allowing for constraints to be placed on the inverse scattering lengths and effective ranges. Thus, the extracted phase shifts allow for matching to nuclear effective field theories, from which low energy counterterms are extracted and issues of convergence are investigated. As part of the analysis, a detailed investigation of the single hadron sector is performed, enabling a precise determination of the violation of the Gell-Mann–Okubo mass relation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

A Fast Time-Stepping Strategy for Dynamical Systems Equipped with a Surrogate Model

Simulation of complex dynamical systems arising in many applications is computationally challenging due to their size and complexity. Model order reduction, machine learning, and other types of surrogate modeling techniques offer cheaper and simpler ways to describe the dynamics of these systems but are inexact and introduce additional approximation errors. In order to overcome the computational difficulties of the full complex models, on one hand, and the limitations of surrogate models, on the other, this work proposes a new accelerated time-stepping strategy that combines information from both. This approach is based on the multirate infinitesimal general-structure additive Runge--Kutta framework. The inexpensive surrogate model is integrated with a small time step to guide the solution trajectory, and the full model is treated with a large time step to occasionally correct for the surrogate model error and ensure convergence. Here, we provide a theoretical error analysis, and several numerical experiments, to show that this approach can be significantly more efficient than using only the full or only the surrogate model for the integration.

Surrogate models↗

DOE OSTI2016

Application of Hybrid Genetic Algorithm Routine in Optimizing Food and Bioengineering Processes

Optimization is a crucial step in the analysis of experimental results. Deterministic methods only converge on local optimums and require exponentially more time as dimensionality increases. Stochastic algorithms are capable of efficiently searching the domain space, however convergence is not guaranteed. This article demonstrates the novelty of hybrid genetic algorithm which combines both stochastic and deterministic routine for improved optimization results. A new hybrid genetic algorithm developed is applied to the Ackley benchmark function as well as case studies in foods, biofuels, and biotechnology processes. For each case study the hybrid genetic algorithm found a better optimum candidate than reported by the sources. In the case of food processing the hybrid genetic predicted 5% higher anthocyanin yield. Optimization of bio-oil production using HGA resulted in a 4.73 % higher yield. In enzyme production process HGA predicted 2.18 IU/gds of higher xylanase yield. In conclusion, hybridization of genetic algorithm with a deterministic algorithm resulted in maximum optimum compared to the statistical methods.

09 BIOMASS FUELS↗

NASA NTRS1984

Pole of rotating analysis of present-day Juan de Fuca plate motion

Convergence rates between the Juan de Fuca and North American plates are calculated by means of their relative, present-day pole of rotation. A method of calculating the propagation of errors in addition to the instantaneous poles of rotation is also formulated and applied to determine the Euler pole for Pacific-Juan de Fuca. This pole is vectorially added to previously published poles for North America-Pacific and 'hot spot'-Pacific to obtain North America-Juan de Fuca and 'hot spot'-Juan de Fuca, respectively. The errors associated with these resultant poles are determined by propagating the errors of the two summed angular velocity vectors. Under the assumption that hot spots are fixed with respect to a mantle reference frame, the average absolute velocity of the Juan de Puca plate is computed at approximately 15 mm/yr, thereby making it the slowest-moving of the oceanic plates.

Nishimura, C.↗

NASA NTRS1991

Fully-Stressed-Design Algorithm For Plate/Shell Structures

Modification of basic stress-ratio algorithm enhances convergence. In conjunction with reliable stress-analysis algorithm, stress-ratio algorithm used to compute fully stressed state to obtain efficient distribution of materials in structure.

Miura, Hirokazu↗

NASA NTRS1992

Computational aspects of helicopter trim analysis and damping levels from Floquet theory

Helicopter trim settings of periodic initial state and control inputs are investigated for convergence of Newton iteration in computing the settings sequentially and in parallel. The trim analysis uses a shooting method and a weak version of two temporal finite element methods with displacement formulation and with mixed formulation of displacements and momenta. These three methods broadly represent two main approaches of trim analysis: adaptation of initial-value and finite element boundary-value codes to periodic boundary conditions, particularly for unstable and marginally stable systems. In each method, both the sequential and in-parallel schemes are used and the resulting nonlinear algebraic equations are solved by damped Newton iteration with an optimally selected damping parameter. The impact of damped Newton iteration, including earlier-observed divergence problems in trim analysis, is demonstrated by the maximum condition number of the Jacobian matrices of the iterative scheme and by virtual elimination of divergence. The advantages of the in-parallel scheme over the conventional sequential scheme are also demonstrated.

Gaonkar, Gopal H.↗

NASA NTRS1991

A second order iteration procedure for correlation of analysis frequencies with test data

A second derivative frequency modification procedure is developed to iteratively change analysis modeling parameters for the more rapid convergence of analytically determined frequencies to those obtained by structural dynamic testing. A nonlinear system of algebraic equations in the modeling parameters is derived and a rapidly converging iterative method for their solution is presented. Numerical results obtained show that the higher order formulation and nonlinear predictor-corrector solution procedure yields results which are more rapidly convergent than those obtained using only the usual linear first-order parameter modification procedure. The proposed higher order theory also connverges in some cases when the ordinary linear theory does not.

Ojalvo, I. U.↗

NASA NTRS1992

Postbuckling response of stiffened composite cylindrical shells

The local buckling and the associated postbuckling response of stiffened composite shells are studied using an asymptotic approach. Both the classical (Kirchhoff) theory (CPT) and a first-order shear deformation theory (SDT) are employed in the study. SDT analysis was carried out using p-version type finite strips, whereas CPT analysis employed h-version based strips. Convergence studies confirm the superiority of the p-version approach. A panel width-to-thickness ratio of 50 was chosen to investigate the influence of shear deformation for stiffened and isolated panels fabricated out of isotropic and composite layered materials. The shear deformation effects were significant for composite stiffened shell panels with CPT giving a noticeably stiffer response. In comparison with isotropic shell panels, orthotropic layered panels buckle at lower nondimensional buckling loads but are appreciably less sensitive to imperfection.

Sridharan, Srinivasan↗

NASA NTRS1993

The role of simulation in the design of a neural network chip

An iterative, simulation-based design procedure for a neural network chip is introduced. For this design procedure, the goal is to produce a chip layout for a neural network in which the weights are determined by transistor gate width-to-length ratios. In a given iteration, the current layout is simulated using the circuit simulator SPICE, and layout adjustments are made based on conventional gradient-decent methods. After the iteration converges, the chip is fabricated. Monte Carlo analysis is used to predict the effect of statistical fabrication process variations on the overall performance of the neural network chip.

Desai, Utpal↗

NASA NTRS1994

Variability in pigment concentration in warm-core rings as determined by coastal zone color scanner satellite imagery from the Mid-Atlantic Bight

A time series of coastal zone color scanner (CZCS) derived chlorophyll (CZCS-chl) and sea surface temperature (SST) satellite imagery was developed for the Mid-Atlantic Bight (MAB). Warm-core rings (WCR) were identified by both the warmer SST signal as well as the low pigment concentrations of their cores. The variation in pigment concentrations and SST observed in satellite imagery over the geographic range and life span of four WCRs is investigated. The hypotheses are that pigment concentration increase during the lifetime of the WCR is a response to processes such as convective overturn, upwelling, edge enhancement due to increased vertical mixing, active convergence, or lateral exchange. Empirical orthogonal function analysis (EOF) is used to investigate the relationship between SST and pigment patterns observed in the presence of a WCR. The first two EOF modes explain more than 80% of the variability observed in all four WCRs and in both (SST and pigment) data sets. The results of this study show that, at the synoptic scales of staellite data, the variability observed in the WCRs is greater at the periphery of the rings. These results show that advective entrainment, rather than processes at ring center (e.g., shoaling of the pycnocline/nutricline in response to frictional decay) or at the periphery due to other processes such as vertical mixing, is the mechanism responsible for the observed variability.

Garcia-Moliner, Graciela↗

NASA NTRS2003

A Nonlinear, Six-Degree of Freedom Precision Formation Control Algorithm, Based on Restricted Three Body Dynamics

Precision Formation Flying is an enabling technology for a variety of proposed space-based observatories, including the Micro-Arcsecond X-ray Imaging Mission (MAXIM), the associated MAXIM pathfinder mission, and the Stellar Imager. An essential element of the technology is the control algorithm. This paper discusses the development of a nonlinear, six-degree of freedom (6DOF) control algorithm for maintaining the relative position and attitude of a spacecraft within a formation. The translation dynamics are based on the equations of motion for the restricted three body problem. The control law guarantees the tracking error convergences to zero, based on a Lyapunov analysis. The simulation, modelled after the MAXIM Pathfinder mission, maintains the relative position and attitude of a Follower spacecraft with respect to a Leader spacecraft, stationed near the L2 libration point in the Sun-Earth system.

Bauer, Frank↗

NASA NTRS2011

Notes on Accuracy of Finite-Volume Discretization Schemes on Irregular Grids

Truncation-error analysis is a reliable tool in predicting convergence rates of discretization errors on regular smooth grids. However, it is often misleading in application to finite-volume discretization schemes on irregular (e.g., unstructured) grids. Convergence of truncation errors severely degrades on general irregular grids; a design-order convergence can be achieved only on grids with a certain degree of geometric regularity. Such degradation of truncation-error convergence does not necessarily imply a lower-order convergence of discretization errors. In these notes, irregular-grid computations demonstrate that the design-order discretization-error convergence can be achieved even when truncation errors exhibit a lower-order convergence or, in some cases, do not converge at all.

Diskin, Boris↗