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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Correlation functions for fully or partially state-resolved reactive scattering calculations

Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H{sub 2} reaction illustrate important aspects of the formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cumulants and correlation functions of net-proton, proton, and antiproton multiplicity distributions in Au+Au collisions at energies available at the BNL Relativistic Heavy Ion Collider

Here, we report a systematic measurement of cumulants, C n , for net-proton, proton, and antiproton multiplicity distributions, and correlation functions, κ n , for proton and antiproton multiplicity distributions up to the fourth order in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7, 11.5, 14.5, 19.6, 27, 39, 54.4, 62.4, and 200 GeV. The C n and κ n are presented as a function of collision energy, centrality and kinematic acceptance in rapidity, y, and transverse momentum, p T . The data were taken during the first phase of the Beam Energy Scan (BES) program (2010–2017) at the BNL Relativistic Heavy Ion Collider (RHIC) facility. The measurements are carried out at midrapidity (|y| < 0.5) and transverse momentum 0.4 < p T < 2.0 GeV/c, using the STAR detector at RHIC. We observe a nonmonotonic energy dependence ($\sqrt{s_{NN}}$ = 7.7–62.4 GeV) of the net-proton C 4 /C 2 with the significance of 3.1σ for the 0–5% central Au+Au collisions. This is consistent with the expectations of critical fluctuations in a QCD-inspired model. Thermal and transport model calculations show a monotonic variation with $\sqrt{s_{NN}}$. For the multiparticle correlation functions, we observe significant negative values for a two-particle correlation function, κ 2 , of protons and antiprotons, which are mainly due to the effects of baryon number conservation. Furthermore, it is found that the four-particle correlation function, κ 4 , of protons plays a role in determining the energy dependence of proton C 4 /C 1 below 19.6 GeV, which cannot be understood by the effect of baryon number conservation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory

There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant over a wide range of electronic coupling strengths and it is often the nonadiabatic, weak-coupling limit, which being far from the Born-Oppenheimer regime, provides the greatest challenge to current methods. We show that in this limit there is an inherent sign problem impeding further development which originates from the use of the usual quantum flux correlation functions, which can be very oscillatory at short times. From linear response theory, we derive a modified flux correlation function for the calculation of nonadiabatic reaction rates, which still rigorously gives the correct result in the long-time limit regardless of electronic coupling strength, but unlike the usual formalism is not oscillatory in the weak-coupling regime. In particular, a trajectory simulation of the modified correlation function is naturally initialized in a region localized about the crossing of the potential energy surfaces. In the weak-coupling limit, a simple link can be found between the dynamics initialized from this transition-state region and an generalized quantum golden-rule transition-state theory, which is equivalent to Marcus theory in the classical harmonic limit. This new correlation function formalism thus provides a platform on which a wide variety of dynamical simulation methods can be built aiding the development of accurate nonadiabatic rate theories applicable to complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Two dimensional symmetric correlation functions of the S-circumflex operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS{sub 1} − S{sub 2} introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the S-circumflex operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters’ two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C{sub 2}H{sub 2} broadened by N{sub 2}. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Angular Correlation Function Estimators Accounting for Contamination from Probabilistic Distance Measurements

With the advent of surveys containing millions to billions of galaxies, it is imperative to develop analysis techniques that utilize the available statistical power. In galaxy clustering, even small sample contamination arising from distance uncertainties can lead to large artifacts, which the standard estimator for two-point correlation functions does not account for. We first introduce a formalism, termed decontamination, that corrects for sample contamination by utilizing the observed cross-correlations in the contaminated samples; this corrects any correlation function estimator for contamination. Using this formalism, we present a new estimator that uses the standard estimator to measure correlation functions in the contaminated samples but then corrects for contamination. We also introduce a weighted estimator that assigns each galaxy a weight in each redshift bin based on its probability of being in that bin. We demonstrate that these estimators effectively recover the true correlation functions and their covariance matrices. Our estimators can correct for sample contamination caused by misclassification between object types as well as photometric redshifts; they should be particularly helpful for studies of galaxy evolution and baryonic acoustic oscillations, where forward modeling the clustering signal using the contaminated redshift distribution is undesirable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Using galaxy pairs to investigate the three-point correlation function in the squeezed limit

We investigate the three-point correlation function (3PCF) in the squeezed limit by considering galaxy pairs as discrete objects and cross-correlating them with the galaxy field. We develop an efficient algorithm using fast Fourier transforms to compute such cross-correlations and their associated pair-galaxy bias bp, g and the squeezed 3PCF coefficient Qeff. We implement our method using N-body cosmological simulations and a fiducial halo occupation distribution (HOD) and present the results in both the real space and redshift space. In real space, we observe a peak in b p, g and Q eff at pair separation of ~2 Mpc, attributed to the fact that galaxy pairs at 2 Mpc separation trace the most massive dark matter haloes. We also see strong anisotropy in the b p, g and Qeff signals that track the large-scale filamentary structure. In redshift space, both the 2 Mpc peak and the anisotropy are significantly smeared out along the line of sight due to finger-of-God effect. In both the real space and redshift space, the squeezed 3PCF shows a factor of 2 variation, contradicting the hierarchical ansatz, but offering rich information on the galaxy-halo connection. Thus, we explore the possibility of using the squeezed 3PCF to constrain the HOD. When we compare two simple HOD models that are closely matched in their projected two-point correlation function (2PCF), we do not yet see a strong variation in the 3PCF that is clearly disentangled from variations in the projected 2PCF. Nevertheless, we propose that more complicated HOD models, e.g. those incorporating assembly bias, can break degeneracies in the 2PCF and show a distinguishable squeezed 3PCF signal.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

The spatial correlation function of rich clusters of galaxies

A series of objective statistical estimators is applied to directly study the three-dimensional distribution of rich clusters, using a recently completed redshift sample of 104 Abell clusters out to distance class four and galactic latitude of 30 deg or more. The sample and the relevant positional and redshift selection effects are discussed, and the two-point angular correlation function and nearest-neighbor distribution of clusters in the sample are determined, as well as in the larger D = 5+6 sample and in several subsamples of different richness classes and latitude zones. The redshift correlation function of clusters for various angular separations on the sky is examined as a test for the reality of the observed angular correlations. The two-point spatial correlation function of clusters in the sample is determined, and the consistency among the three observed correlation functions is tested. A model that describes all the observed correlations is presented.

Bahcall, N. A.↗
DOE OSTI2015

Couplings between hierarchical conformational dynamics from multi-time correlation functions and two-dimensional lifetime spectra: Application to adenylate kinase

An analytical method based on a three-time correlation function and the corresponding two-dimensional (2D) lifetime spectrum is developed to elucidate the time-dependent couplings between the multi-timescale (i.e., hierarchical) conformational dynamics in heterogeneous systems such as proteins. In analogy with 2D NMR, IR, electronic, and fluorescence spectroscopies, the waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra can provide a quantitative description of the dynamical correlations between the conformational motions with different lifetimes. The present method is applied to intrinsic conformational changes of substrate-free adenylate kinase (AKE) using long-time coarse-grained molecular dynamics simulations. It is found that the hierarchical conformational dynamics arise from the intra-domain structural transitions among conformational substates of AKE by analyzing the one-time correlation functions and one-dimensional lifetime spectra for the donor-acceptor distances corresponding to single-molecule Förster resonance energy transfer experiments with the use of the principal component analysis. In addition, the complicated waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra for the donor-acceptor distances is attributed to the fact that the time evolution of the couplings between the conformational dynamics depends upon both the spatial and temporal characters of the system. The present method is expected to shed light on the biological relationship among the structure, dynamics, and function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Large-scale 3D galaxy correlation function and non-Gaussianity

We investigate the properties of the 2-point galaxy correlation function at very large scales, including all geometric and local relativistic effects --- wide-angle effects, redshift space distortions, Doppler terms and Sachs-Wolfe type terms in the gravitational potentials. The general three-dimensional correlation function has a nonzero dipole and octupole, in addition to the even multipoles of the flat-sky limit. We study how corrections due to primordial non-Gaussianity and General Relativity affect the multipolar expansion, and we show that they are of similar magnitude (when f{sub NL} is small), so that a relativistic approach is needed. Furthermore, we look at how large-scale corrections depend on the model for the growth rate in the context of modified gravity, and we discuss how a modified growth can affect the non-Gaussian signal in the multipoles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Efficient computation of N -point correlation functions in D dimensions

We present efficient algorithms for computing the N-point correlation functions (NPCFs) of random fields in arbitrary D-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences and provide a natural tool to describe stochastic processes. Typically, algorithms for computing the NPCF components have $\mathscr O$(n N ) complexity (for a dataset containing n particles); their application is thus computationally infeasible unless N is small. By projecting the statistic onto a suitably defined angular basis, we show that the estimators can be written in a separable form, with complexity $\mathscr O$(n 2 ) or $\mathscr O$(n g log n g ) if evaluated using a Fast Fourier Transform on a grid of size n g . Our decomposition is built upon the D-dimensional hyperspherical harmonics; these form a complete basis on the (D – 1) sphere and are intrinsically related to angular momentum operators. Concatenation of (N – 1) such harmonics gives states of definite combined angular momentum, forming a natural separable basis for the NPCF. As N and D grow, the number of basis components quickly becomes large, providing a practical limitation to this (and all other) approaches: However, the dimensionality is greatly reduced in the presence of symmetries; for example, isotropic correlation functions require only states of zero combined angular momentum. We provide a Julia package implementing our estimators and show how they can be applied to a variety of scenarios within cosmology and fluid dynamics. The efficiency of such estimators will allow higher-order correlators to become a standard tool in the analysis of random fields.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Omega from the anisotropy of the redshift correlation function in the IRAS 2 Jansky survey

Peculiar velocities distort the correlation function of galaxies in redshift space. In the linear regime, the distortion has a characteristic quadrupole plus hexadecapole form, with amplitude depending on the cosmological density parameter Omega. I report here measurements of the anisotropy of the correlation function in the IRAS 2 Jy redshift survey. The inferred value of Omega is Omega = 0.5 + 0.5 or - 0.25.

Hamilton, A. J. S.↗
NASA NTRS2014

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 − S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

infrared radiation↗
NASA NTRS2012

Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct.

correlation function↗
DOE OSTI2023

Exponential vs Gaussian Correlation Functions in the Characterization of Block Copolymer Grain Structure by Depolarized Light Scattering

Block copolymer (BCP) grain structure affects the mechanical, optical, and electrical properties of BCP materials, making the accurate characterization of this grain structure an important goal. In this study, improved BCP grain parameters were obtained by employing an exponentially decaying correlation function within the ellipsoidal grain model, instead of the Gaussian correlation function that was used in previous work. The exponential correlation function provides a better fit to the experimental depolarized light scattering data, which outweighs the disadvantage that it requires numerical integration to obtain the model scattered intensity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Direct measurement of correlation functions in a lattice Lorentz gas

Simulations of a two-dimensional ballistic Lorentz gas on a lattice are reported. A moment-propagation technique allows direct measurements of the velocity correlation function and its moments with low relative errors for all times. The predicted 1/t-sq algebraic tails in the velocity correlation function are observed at all studied scatterer densities, unlike what has been reported for continuous systems. In the square lattice a fast oscillation is observed, consistent with the existence of staggered density modes. For the second-rank tensor correlation function, an extremely slow approach to the expected 1/t exp 3 tail is found.

Binder, P.-M.↗
DOE OSTI2017

Two-dimensional turbulence cross-correlation functions in the edge of NSTX

The 2D radial vs. poloidal cross-correlation functions of edge plasma turbulence were measured near the outer midplane using a gas puff imaging (GPI) diagnostic on NSTX. These correlation functions were evaluated at radii r = 0 cm, ±3 cm, and ±6 cm from the separatrix and poloidal locations p = 0 cm and ±7.5 cm from the GPI poloidal center line for 20 different shots. The ellipticity ε and tilt angle φ of the positive cross-correlation regions and the minimum negative cross-correlation “cmin” and total negative over positive values “neg/pos” were evaluated for each of these cases. The average results over this dataset were ε = 2.2 ± 0.9, φ = 87° ± 34° (i.e., poloidally oriented), cmin =-0.30 ± 0.15, and neg/pos = 0.25 ± 0.24. Thus, there was a significant variation in these correlation results within this database, with dependences on the location within the image, the magnetic geometry, and the plasma parameters. In conclusion, possible causes for this variation are discussed, including the misalignment of the GPI view with the local B field line, the magnetic shear of field lines at the edge, the poloidal flow shear of the turbulence, blob-hole correlations, and the neutral density 'shadowing' effect in GPI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

The discrete correlation function - A new method for analyzing unevenly sampled variability data

A method for measuring correlation functions without interpolating in the temporal domain is proposed which provides an assumption-free representation of the correlation measured in the data and allows meaningful error estimates. Physical interpretation of the cross-correlation function of two series believed to be related by a convolution is shown to require knowledge of the input function's fluctuation power spectrum. Application of the method to two systems reveals no correlation for the optical data of Akn 120, but a strong correlation for the UV data of NGC 4151, placing bounds of between 1.2 and 20 light days on the size of the line-emitting region.

Edelson, R. A.↗