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Results for “rotational diffusion”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Water dynamics in C–S–H and M-S-H cement pastes: A revised jump-diffusion and rotation-diffusion model

The Quasi-Elastic Neutron Scattering (QENS) spectra from four cement pastes are re-analyzed by a new revised jump-diffusion and rotation-diffusion model (rJRM). From the QENS fit, it can be seen that the rJRM is an improved model to fit QENS spectra within the whole detected neutron energy transfer and scattering vector. By the rJRM fitting, the structure parameters extracted from QENS spectra show that both the additives aluminum-silicate nanotubes (ASN) and carboxyl group functionalized ASN (ASN-COOH) can improve magnesium-silicate-hydrate (M-S-H) toward calcium-silicate-hydrate (C–S–H) direction in mechanical properties, but the improvement is weakened with decreasing temperatures. The extracted dynamical parameters show that there is a dynamic anomaly near 230 K in not only translational but also rotational diffusion of water confined in all the investigated samples. In conclusion, the anomaly in rotational diffusion is new compared with those results obtained by the QENS fit using other models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cross-correlation analysis of X-ray photon correlation spectroscopy to extract rotational diffusion coefficients

Coefficients for translational and rotational diffusion characterize the Brownian motion of particles. Emerging X-ray photon correlation spectroscopy (XPCS) experiments probe a broad range of length scales and time scales and are well-suited for investigation of Brownian motion. While methods for estimating the translational diffusion coefficients from XPCS are well-developed, there are no algorithms for measuring the rotational diffusion coefficients based on XPCS, even though the required raw data are accessible from such experiments. In this paper, we propose angular-temporal cross-correlation analysis of XPCS data and show that this information can be used to design a numerical algorithm (Multi-Tiered Estimation for Correlation Spectroscopy [MTECS]) for predicting the rotational diffusion coefficient utilizing the cross-correlation: This approach is applicable to other wavelengths beyond this regime. We verify the accuracy of this algorithmic approach across a range of simulated data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multitiered computational methodology for extracting three-dimensional rotational diffusion coefficients from x-ray photon correlation spectroscopy data without structural information

X-ray photon correlation spectroscopy (XPCS) is a powerful technique for analyzing particle systems by investigating their dynamics in suspensions across a broad range of temporal and spatial scales. This is done by illuminating samples with coherent x-ray beams and calculating the correlation function of the obtained x-ray scattering images. XPCS is uniquely suited for studying Brownian dynamics, consisting of translational and rotational diffusion. While traditional XPCS image analysis techniques can extract translational diffusion components, they are unable to estimate rotational diffusion coefficients. Here, we introduce a methodology that combines the angular-temporal cross-correlation analysis and a algorithmic framework called Multi-Tiered Estimation for Correlation Spectroscopy in 3D for estimating three-dimensional rotational diffusion coefficients from XPCS images of three-dimensional particle systems. We demonstrate our methodology for extracting rotational diffusion coefficients from XPCS data by applying it to simulated noisy x-ray images of systems of crossing nanotubes and proteins that evolve under translational and rotational Brownian motion for different diffusion rates. Furthermore, our results show that our approach determines rotational diffusion coefficients within a few percent error.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Active control of vaneless diffuser rotating stall

Experiments were carried out to study the feasibility of active stabilization of vaneless diffuser rotating stalls. Pressure fluctuation at the diffuser inlet was monitored and used to control the rotating stall. AC control flow, which is produced by a load speaker, was introduced into the diffuser at the inlet. It is shown that the rotating stall can be suppressed when the phase of the control flow has a certain relation with the phase of the rotating stall. By considering the energy flux due to the AC control flow, it is shown that the rotating stall is suppressed when the control flow has the phase such that the energy is subtracted out from the diffuser flow. Discussions are made on the relations between the energy flux and the amplitude of the pressure fluctuation due to the rotating stalls.

Yoshida, Yoshiki↗
NASA NTRS2004

Parametric Study of a Mach 2.4 Transport Engine with Supersonic Through-Flow Rotor and Supersonic Counter-Rotating Diffuser (SSTR/SSCRD)

A parametric study is conducted to evaluate a mixed-flow turbofan equipped with a supersonic through-flow rotor and a supersonic counter-rotating diffuser (SSTR/SSCRD) for a Mach 2.4 civil transport. Engine cycle, weight, and mission analyses are performed to obtain a minimum takeoff gross weight aircraft. With the presence of SSTR/SSCRD, the inlet can be shortened to provide better pressure recovery. For the same engine airflow, the inlet, nacelle, and pylon weights are estimated to be 73 percent lighter than those of a conventional inlet. The fan weight is 31 percent heavier, but overall the installed engine pod weight is 11 percent lighter than the current high-speed civil transport baseline conventional mixed-flow turbofan. The installed specific fuel consumption of the supersonic fan engine is 2 percent higher than that of the baseline turbofan at supersonic cruise. Finally, the optimum SSTR/SSCRD airplane meets the FAR36 Stage 3 noise limit and is within 7 percent of the baseline turbofan airplane takeoff gross weight over a 5000-n mi mission.

Tran, Donald H.↗
NASA NTRS1972

Effect of slow rotational diffusion on angular correlations.

The theory for perturbed angular correlations of gamma radiation has been extended to include the possibility of adiabatic variation in the interaction Hamiltonian, K, for the intermediate state. The calculation begins from a polycrystalline model. It is shown that adiabatic variation in K introduces a time dependence into the angles which express the orientation of the molecular frame. The relevance of the adiabatic limit to the use of perturbed angular correlations of gamma radiation for study of the motion of radioactive species in viscous media is discussed.

Marshall, A. G.↗
NASA NTRS1982

Comparative study of subsynchronous rotating flow patterns in centrifugal compressors with vaneless diffusers

A comparative experimental investigation of the unstable operating modes of a centrifugal compressor was made. Impeller and/or diffuser rotating stall was observed, depending on the flow conditions. The measured relative rotational speed of this perturbation is cross checked with other experimental data and it is shown that the rotational speed is strongly dependent on the type of rotating stall. The diffuser absolute inlet flow angle at the onset of diffuser rotating stall agrees well with the value predicted by an existing stability criterion.

Frigne, P.↗
NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 1: Application to the Sun

The Yale stellar evolution code has been modified to include the combined effects of diffusion and rotational mixing on H-1, H-4, and the trace elements He, Li-6, Li-7, and Be-9. The interaction between rotational mixing and diffusion is studied by calculating a number of calibrated solar models. The rotational mixing inhibits the diffusion in the outer parts of the models, leading to a decrease in the envelope diffusion by 25%-50%. Conversely, diffusion leads to gradients in mean molecular weight which can inhibit the rotational mixing. The degree to which gradients in mean molecular weight inhibit the rotational mixing is somewhat uncertain. A comparison with the observed solar oblateness suggests that gradients in the mean molecular weight play a smaller role in inhibiting the rotational mixing than previously believed. This is reinforced by the fact that the model with the standard value for the inhibiting effect of mean molecular weight on the rotational mixing depletes no Li on the main sequence. This is clear in contrast to the observations. A reduction in the inhibiting effect of mean molecular weight gradients by a factor of 10 loads to noticeable main-sequence Li depletion.

Chaboyer, Brian↗
DOE OSTI2024

Multi-Tiered Estimation for Correlation Spectroscopy in 3D (MTECS3D) v0.1

This innovative software estimates rotational diffusion coefficients of particles from X-ray photon correlation spectroscopy (XPCS) data of monodispersed particle systems. It is the first method capable of extracting rotational diffusion information from three-dimensional particle systems using XPCS. Using the angular-temporal cross-correlation of the XPCS images, this software is able to estimate the rotational diffusion coefficients with only a few percent relative errors while requiring minimal prior knowledge of particle structures. This software enhances XPCS analysis capabilities, allowing researchers to study translational and rotational Brownian dynamics of particles in suspension across various temporal and spatial scales.

Hu, Zixi↗
NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 2: Application to open clusters

Stellar models with masses ranging from 05.5 to 1.3 solar mass were constructed for comparison with young cluster observations of Li and of rotation velocities. The amount of Li depletion in cool stars is sensitive to the amount of overshoot at the base of the surface convection zone, and the exact metallicity of the models. Even when this is taken into account, the Li observations are a severe constraint for the models and rule out standard models and pure diffusion models. Stellar models which include diffusion and rotational mixing in the radiative regions of stars are able to simultaneously match the Li abundances observed in the Pleiades, the UMa Group, The Hyades, Praesepe, NGC 752, and M67. They also match the observed rotation periods in the Hyades. However, these models are unable to simultaneously explain the presence of the rapidly rotating late G and K stars in the Pleiades and the absence of rapidly rotating late F and early G stars.

Chaboyer, B.↗
NASA NTRS1990

Beryllium in the Galactic halo - Surface abundances from standard, diffusive, and rotational stellar evolution, and implications

The recently observed upper limits to the beryllium abundances in population II stars are much lower than population I detections. This difference reflects an intrinsic difference in the initial abundances and is not caused by different degrees of depletion driven by stellar evolution processes from similar initial abundances. Evolutionary sequences of models from the early premain sequence to beyond the turnoff that correspond to halo dwarfs with Fe/H abundances of -1.3, -2.3, and -3.3 are constructed, and standard, diffusive, and rotational mechanisms are used to estimate a maximal possible beryllium depletion. Halo star models in the T(eff) range 6000 to 5000 K might be rotationally depleted by a factor of 1.5-2, and the total depletion should be no more than (conservatively) a factor of 3. Implications for cosmology, cosmic-ray theory, and Galactic chemical evolution are discussed.

Deliyannis, Constantine P.↗
NASA NTRS1972

Effects of vane-induced rotation on diffuser flow distortion in an axisymmetric mixed-compression inlet

An investigation of vane-induced flow rotation to modify distorted steady-state total-pressure patterns in the subsonic diffuser of a supersonic mixed-compression inlet was conducted. Radial static-pressure gradients generated by the rotation was the mechanism used to modify the total-pressure distributions. Significant redistribution of circumferential distortion patterns into more compatible radial patterns was realized, but flow problems near the duct walls reduced the general effectiveness of the technique. Total-pressure losses associated with the swirl vanes were slight. Limited turbulence data indicated that vane istallation resulted in reduced turbulence levels.

Meleason, E. T.↗
DOE OSTI2020

Stability of a tokamak plasma with diffuse toroidal rotation

The present work considers the stability of a high- $\beta$ , large aspect ratio, circular plasma with diffuse profiles for the safety factor and the angular toroidal frequency (López & Guazzotto, Phys. Plasmas , vol. 24, 032501). An application of the Frieman–Rotenberg formalism results in a system of scalar eigenmode equations whose coupling is retained at the plasma–vacuum transition but is disregarded across the plasma column, which is a standard practice. The solution technique consists of a multidimensional shooting method for the poloidal harmonics; robust initial guesses are constructed by solving the dispersion relation in the static scenario with vanishing magnetic shear. Flow shear appears as a high- $\beta$ toroidal contribution, and we illustrate its destabilizing influence on $n=1$ external kink modes in the presence of ideal and resistive walls. Internal resonances are avoided by means of the selection of appropriate equilibrium parameters. The stabilizing influence of a finite positive average magnetic shear is also exemplified.

Physics↗
DOE OSTI2022

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are utilized to provide a comprehensive assessment of diffusion in liquid n-hexane. We decompose translational diffusion into components along and orthogonal to the long axis of the molecule. Rotational diffusion is decomposed into tumbling and spinning motions about this axis. Our analysis yields four corresponding diffusion coefficients which are related to diagonal entries in the complete 6 × 6 diffusion tensor accounting for the three rotational and three translational degrees of freedom and for the potential coupling between them. However, coupling between different degrees of freedom is expected to be minimal for a natural choice of the molecular body-fixed axis, so then off-diagonal entries in the tensor are negligible. This expectation is supported by a hydrodynamic analysis of the diffusion tensor which treats the liquid surrounding the molecule being tracked as a viscous continuum. Thus, the EFP MD analysis provides a comprehensive characterization of diffusion and also reveals expected shortcomings of the hydrodynamic treatment, particularly for rotational diffusion, when applied to neat liquids.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Asymmetric rotations slow down diffusion under confinement

Translation and rotation are the two most fundamental forms of diffusion, yet their coupling mechanism is not clear, especially under confinement. Here, we provided evidence of the coupling between rotation and translation using a substituted benzene molecule as an example. A counterintuitive behavior was observed where the movement of the smaller molecule with an asymmetric shape was unexpectedly slower than the larger one with a symmetric shape in confined channels of zeolite. We showed that this diffusion behavior was caused by the presence of the specific and selective interaction of the asymmetric guest with the pores, which increased the local restricted residence time, thus inhibiting the translation under confinement, as further confirmed by dynamic breakthrough curves, uptake measurements, quasi-elastic neutron scattering, and 2 H solid-state NMR techniques. Our work correlated asymmetric rotation and diffusion under a confined environment, which enriched our understanding of the coupling between rotation and translation and could shed light on a fundamental understanding of the diffusion process.

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

Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments [plus supplemental information]

Here, we present an experimentally parametrized molecular dynamics study of single-molecule and collective orientational relaxation in neat benzonitrile through the analysis of the reorientational anisotropy and polarizability anisotropy time-correlation function (PA-TCF). The simulations show that the PA-TCF is dominated by collective reorientation after 20 ps. Collective reorientation is found to be slower than single-molecule reorientation by a factor of 1.67, consistent with recent experiments. The simulations provide direct evidence of local antiparallel benzonitrile configurations. These structures, which have been the center of some debate, are responsible for the slower rate of collective vs. single-molecule reorientation in the liquid. Further structural analysis indicates that significant Coulombic interactions between the nitrile group and hydrogen atoms on adjacent molecules play a role in the formation of the antiparallel structures. The single-molecule dynamics reflected in the anisotropy are complex and consist of a ballistic regime, restricted angular diffusion, and spatially anisotropic free diffusion. The principal components of the rotational diffusion tensor are independently obtained and shown to reproduce the free diffusion regime of the anisotropy for each principal axis according to the predictions of a previous theory.

14 SOLAR ENERGY↗
DOE OSTI2025

Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment

For diffusion-mediated catalytic conversion reactions in materials with narrow linear nanopores, e.g., mesoporous silica MCM-41, a key parameter is the propensity for product species to be able to pass reactant species and thus to efficiently exit the pore. For elongated species, this can require orientational alignment with the pore axis. In this work, we perform benchmark analyses for such solution-phase systems where one of these species is elongated in order to quantify the dependence of this passing propensity, P, on pore diameter and on the rotational diffusion coefficient, Dr, of the elongated species. In particular, we consider the passing of a spherical and an elongated spherocylindrical shaped species in a cylindrical pore in an implicit solvent, where these species cannot overlap. Passing is mediated by diffusive Brownian motion of these species as described by strongly damped Langevin dynamics. We quantify scaling of P for pore width just above the threshold where passing is sterically blocked, and also reveal a significant decrease in P for lower Dr. We also consider the dependence of P on the aspect ratio of the elongated species and obtain an exact result in the limiting regime of large aspect ratio.

Brownian motion↗