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At least 163 records · Page 9

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NASA NTRS1974

Thermal relaxation of a two dimensional plasma in a dc magnetic field. Part 2: Numerical simulation

The thermal relaxation process for a spatially uniform two dimensional plasma in a uniform dc magnetic field is simulated numerically. Thermal relaxation times are defined in terms of the time necessary for the numerically computer Boltzman H-function to decrease through a given part of the distance to its minimum value. Dependence of relaxation time on two parameters is studied: number of particles per Debye square and ratio of gyrofrequency to plasma frequency.

Hsu, J. Y.↗

DOE OSTI2023

Evolution of the age-included nearest pair distribution in disperse multiphase flows

The age of the nearest particle pair is introduced as the difference between the current time and the most recent time when the nearest particle pair was formed. The evolution equation for the age-included nearest pair distribution function is derived. With the assumption of random destruction of the nearest particle pairs, the evolution equation predicts the exponential probability distribution of the ages of the nearest particle pairs. Particle-resolved numerical simulations with moving particles are performed to verify this prediction. The equation is then used to derive the evolution equation for the particle–fluid–particle (PFP) stress, which is known to be related to hyperbolicity of the two-fluid equations. It is found that the relaxation time of the age probability distribution is also the relaxation time for the PFP stress. Guided by the closure terms in the PFP stress evolution equation, we study kinematics of the nearest particle pairs in the particle-resolved simulations for flows caused by sedimentation of the particles with initially isotropic and homogeneous particle distributions. At the steady states, the particle Reynolds numbers are around 20. Anisotropy and inhomogeneity of particle distributions are seen to develop in these flows. The mean distances to the nearest particles and evolution of the distribution of the Voronoi cell volumes are studied. We also found the PFP stress is closely related to the changes in these inter-particle scale quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Exploring Transport Behavior in Hybrid Perovskites Solar Cells via Machine Learning Analysis of Environmental-Dependent Impedance Spectroscopy

Hybrid organic–inorganic perovskites are one of the promising candidates for the next-generation semiconductors due to their superlative optoelectronic properties. However, one of the limiting factors for potential applications is their chemical and structural instability in different environments. Herein, the stability of (FAPbI3)0.85(MAPbBr3)0.15 perovskite solar cell is explored in different atmospheres using impedance spectroscopy. An equivalent circuit model and distribution of relaxation times (DRTs) are used to effectively analyze impedance spectra. DRT is further analyzed via machine learning workflow based on the non-negative matrix factorization of reconstructed relaxation time spectra. This exploration provides the interplay of charge transport dynamics and recombination processes under environment stimuli and illumination. The results reveal that in the dark, oxygen atmosphere induces an increased hole concentration with less ionic character while ionic motion is dominant under ambient air. Under 1 Sun illumination, the environment-dependent impedance responses show a more striking effect compared with dark conditions. In this case, the increased transport resistance observed under oxygen atmosphere in equivalent circuit analysis arises due to interruption of photogenerated hole carriers. The results not only shed light on elucidating transport mechanisms of perovskite solar cells in different environments but also offer an effective interpretation of impedance responses.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Method for suppressing noise in measurements

Techniques of combining separate but correlated measurements to form a second-order or higher order correlation function to suppress the effects of noise in the initial condition of a system capable of retaining memory of an initial state of the system with a characteristic relaxation time. At least two separate measurements are obtained from the system. The temporal separation between the two separate measurements is preferably comparable to or less than the characteristic relaxation time and is adjusted to allow for a correlation between two measurements.

Carson, Paul J.↗

NASA NTRS1975

Nonstationary homogeneous nucleation

A computer calculation was made of the relaxation time to steady-state nucleation in a supersaturated vapor. A binary-collision model of nucleation based on classical liquid-drop thermodynamics was used. The nondimensional nucleation relaxation time is plotted as a function of the critical drop size for various values of the surface-tension parameter. The curves permit a rough estimation of the limit of the validity of steady-state nucleation theory.

Harstad, K. G.↗

DOE OSTI2020

Towards understanding the development and characteristics of under-expanded flash boiling jets

Here in this research, the n-hexane jets discharged from a straight channel were studied numerically to reveal the development and characteristics of under-expanded flashing jets. Firstly, the development of flash boiling jets was investigated and compared to that of two-phase jets without phase transition. It was shown that the two-phase jets without phase transition can be under-expanded only if the flow is choked. In contrast, flash boiling jets can be under-expanded whether or not the choked conditions are verified. Secondly, the factors affecting the flashing jet behaviors were discussed. The relaxation time in phase transition, the expansion ratio, and the injection pressure have been identified as three key factors determining the jet characteristics. With high enough expansion ratio and low enough relaxation time, the expansion was so strong that the flow became transonic and shock structures similar to those of under-expanded gaseous jets appeared near the orifice exit. Finally, two types of choking have been identified for flash boiling jets, i.e., vaporization-induced choking and expansion-induced choking. The former one is mainly ascribed to the vapor formation in the orifice which reduces the local speed of sound, while the latter one is due to the expansion of under-expanded two-phase flow and the resultant flow acceleration.

42 ENGINEERING↗

DOE OSTI2020

Effects of salinity and pH on the spectral induced polarization signals of graphite particles

The electrical property of micrometre-sized graphite particles was investigated under different particle concentration, particle size, fluid conductivity and pH conditions. Due to its large internal electronic conductivity and ability to polarize under external potential field, significant enhancement of its spectral induced polarization (SIP) responses is observed when graphite is included in sand mixtures. While a small amount of graphite inclusion significantly increases the SIP response of its mixtures with sand, further concentration increase does not necessarily lead to a proportional increase of the SIP response. This is shown to be related to the formation of graphite aggregates at higher concentrations. Changes of fluid salinity have a significant effect on graphite's SIP behaviour. This includes a positive impact on normalized chargeability and imaginary conductivity, but a negative impact on chargeability and relaxation time constant. The effect of pH on the SIP response of graphite is small but shows consistent trend, where pH increase leads to a decrease of both the chargeability and relaxation time constant. The underlying cause of this effect is not clear.

58 GEOSCIENCES↗

NASA NTRS2012

Modeling the Flow of Rarefied Gases at NASA

At modest temperatures, the thermal energy of atmospheric diatomic gases such as nitrogen is primarily distributed between only translational and rotational energy modes. Furthermore, these energy modes are fully excited such that the specific heat at constant volume is well approximated by the simple expression C(sub v) = 5/2 R. As a result, classical mechanics provides a suitable approximation at such temperatures of the true quantum mechanical behavior of the inter-molecular collisions of such molecules. Using classical mechanics, the transfer of energy between rotational and translation energy modes is studied. The approach of Lordi and Mates is adopted to compute the trajectories and time dependent rotational orientations and energies during the collision of two non-polar diatomic molecules. A Monte-Carlo analysis is performed collecting data from the results of many such simulations in order to estimate the rotational relaxation time. A Graphical Processing Unit (GPU) is employed to improve the performance of the Monte-Carlo analysis. A comparison of the performance of the GPU implementation to an implementation on traditional computer architecture is made. Effects of the assumed inter-molecular potential on the relaxation time are studied. The seminar will also present highlights of computational analyses performed at NASA Johnson Space Center of heat transfer in rarefied gases.

Forrest E. Lumpkin, III↗

NASA NTRS1982

Gain saturation in semiconductor lasers - Theory and experiment

The semiconductor stimulated gain saturation model of Zee has been extended using reasonable approximations to obtain an analytical solution for the gain saturation process in PbSnTe and to determine the limit to single mode power directly from the gain expression, the intraband relaxation time, and device and material parameters. The theoretical results are compared with experimental observations for single transverse mode cavity narrow stripe buried heterostructure PbSnTe lasers. Those results are interpreted in terms of an intraband relaxation time on the order of 2 x 10 to the -12th s in the temperature range 20-80 K.

Kasemset, D.↗

DOE OSTI2020

Strong Reduction in Amplitude of the Interfacial Segmental Dynamics in Polymer Nanocomposites

Despite the wide use of polymer nanocomposites (PNCs) in various applications, our understanding of the microscopic parameters controlling their macroscopic properties remains limited. In this study, we examine the dielectric strength of segmental dynamics, Δε IL (T) in the interfacial polymer layer surrounding the nanoparticles in PNCs. The presented analysis reveals a significant drop in Δε IL (T) and its anomalous temperature dependence in the polymer layer adsorbed to nanoparticles. The drop in Δε IL (T) was observed in all samples regardless of whether segmental relaxation time in the interfacial layer was slower or faster than in the bulk polymer, excluding interpretation of the “dead” layer. We ascribe the observed decrease in the dielectric strength to the restricted amplitude of segmental relaxation in the interfacial/adsorbed layer. Our results provide a new perspective on discussion of dynamics in the interfacial layer in PNCs and thin polymer films, demonstrating that not only segmental relaxation time but also its amplitude can be strongly affected by the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Rotational and vibrational nonequilibrium effects in rarefied, hypersonic flow

Results are reported for an investigation into the methods by which energy transfer is calculated in the Direct Simulation Monte Carlo method. Description is made of a recently developed energy exchange model that deals with the translational and rotational modes. A new model for simulating the transfer of energy between the translational and vibrational modes is also explained. This model allows the vibrational relaxation time to follow the temperature dependence predicted by the Landau-Teller theory at moderate temperatures. For temperatures in excess of about 8000K the vibrational model is extended to include an empirical result for the relaxation time. The effect of introducing these temperature dependent collision numbers into the DSMC technique is assessed by making calculations representative of the stagnation streamline of a hypersonic space vehicle. Both thermal and chemical nonequilibrium effects are included while the flow conditions have been chosen such that ionization and radiation may be neglected. The introduction of these new models is found to significantly affect the degree of thermal nonequilibrium observed in the flowfield. Larger, and more widely ranging, differences in the results obtained with the different energy exchange probabilities are found when a significant amount of internal energy is included in the calculation of chemical nonequilibrium.

Boyd, Iain D.↗

DOE OSTI2022

Call attention to using DRT and EIS to quantify the contributions of solid oxide cell components to the total impedance

The contributions of anode and cathode processes to solid oxide fuel cell (SOFC) impedance were studied using electrochemical impedance spectroscopy (EIS) and distribution of relaxation time (DRT). Specifically, the role of gas composition at both anode and cathode was explored in a systematic study aimed at deconvoluting, identifying and quantifying the contributions of different anode and cathode processes. Further, five distinct relaxation time distributions were observed in the DRT spectra; although the peaks were ascribed to diffusion and charge transfer processes at the electrodes, it was found that both electrodes contributed to various peaks at the same time. Moreover, it was found that two distinctive operating conditions could return equivalent DRT spectra. While DRT analysis allows to obtain useful information regarding cell performance, extra consideration is needed when assessing and quantifying anodic and cathodic resistances within the SOFC.

08 HYDROGEN↗

NASA NTRS1981

Long-time stress relaxation of a filled elastomer in vacuum environments

Samples of a filled elastomeric ablative material were stored at 45 C and 10 to the -6th torr for 7 months. Their tensile stress-relaxation modulus at constant strain was measured throughout the 7 months. Results of the testing are discussed primarily by comparisons of the data to atmospheric-pressure moduli (determined in this work for shorter periods of time) and with moduli predicted from short-time testing. Confirmation of the strengthening effects of vacuum on this composite was obtained. The use of time-temperature superposition techniques as an approximate accelerated testing procedure for this material under these conditions was also verified.

Ward, T. C.↗

NASA NTRS2009

Development of a GCR Event-based Risk Model

A goal at NASA is to develop event-based systems biology models of space radiation risks that will replace the current dose-based empirical models. Complex and varied biochemical signaling processes transmit the initial DNA and oxidative damage from space radiation into cellular and tissue responses. Mis-repaired damage or aberrant signals can lead to genomic instability, persistent oxidative stress or inflammation, which are causative of cancer and CNS risks. Protective signaling through adaptive responses or cell repopulation is also possible. We are developing a computational simulation approach to galactic cosmic ray (GCR) effects that is based on biological events rather than average quantities such as dose, fluence, or dose equivalent. The goal of the GCR Event-based Risk Model (GERMcode) is to provide a simulation tool to describe and integrate physical and biological events into stochastic models of space radiation risks. We used the quantum multiple scattering model of heavy ion fragmentation (QMSFRG) and well known energy loss processes to develop a stochastic Monte-Carlo based model of GCR transport in spacecraft shielding and tissue. We validated the accuracy of the model by comparing to physical data from the NASA Space Radiation Laboratory (NSRL). Our simulation approach allows us to time-tag each GCR proton or heavy ion interaction in tissue including correlated secondary ions often of high multiplicity. Conventional space radiation risk assessment employs average quantities, and assumes linearity and additivity of responses over the complete range of GCR charge and energies. To investigate possible deviations from these assumptions, we studied several biological response pathway models of varying induction and relaxation times including the ATM, TGF -Smad, and WNT signaling pathways. We then considered small volumes of interacting cells and the time-dependent biophysical events that the GCR would produce within these tissue volumes to estimate how GCR event rates mapped to biological signaling induction and relaxation times. We considered several hypotheses related to signaling and cancer risk, and then performed simulations for conditions where aberrant or adaptive signaling would occur on long-duration space mission. Our results do not support the conventional assumptions of dose, linearity and additivity. A discussion on how event-based systems biology models, which focus on biological signaling as the mechanism to propagate damage or adaptation, can be further developed for cancer and CNS space radiation risk projections is given.

Cucinotta, Francis A.↗

DOE OSTI2024

Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Additive Manufacturing (AM) has opened new frontiers for the design of refractory high-entropy alloys (HEAs) for high-temperature applications. The thermal conductivity of the AM feedstock is among the most important thermo-physical properties that control the melting and solidification process. Despite its significance, there remains a notable gap in both computational and experimental research concerning the thermal conductivity of HEAs. Here, we use density functional theory (DFT) to systematically investigate the alloying effects on the transport properties of Ti-Cr-Mo-W-V-Nb-Ta RHEAs, including electrical and thermal conductivities and Seebeck coefficient. The relaxation time of charge carriers is a key underlying parameter determining thermal conductivity that is exceedingly challenging to predict from first principles alone, and we thus follow the approach by Mukherjee, Satsangi, and Singh [Chem Mater 32, 6507 (2022)] to optimize the relaxation time for RHEAs. Here we validated thermal conductivity predictions on elemental solids, binary and ternary alloys, and RHEAs and compared them against thermodynamic (CALPHAD) predictions and our experiments with good correlations. To understand observed trends in thermal conductivity, we assessed the phase stability, electronic structure, phonon, and intrinsic- and tensile strength of down-selected RHEAs. Our electronic structure and phonon results connect well with the observed compositional trends for thermal transport in RHEAs. Our DFT assessment and CALPHAD predictions provide a unique design guide for RHEAs with tailored thermal conductivity, a critical consideration for AM and thermal-management applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Deep glassy state dynamic data challenge glass models: Elastic models

The idea of an “ideal” glass transition temperature has persisted at least since the work from Kauzmann when it was observed that the entropy of glass-forming liquids extrapolated to below that of the crystal, thus suggesting the need for a phase transition at a finite or non-zero absolute temperature. This thermodynamic paradox was also found to be related to the observations of a diverging of the extrapolated viscosity or relaxation times at a temperature near to this ideal glass transition. Recently, however, we have carried out experiments using both an ancient amber material and an ultra-stable amorphous fluoropolymer that challenge the ideas of the divergence of the viscosity or relaxation times at this ideal glass transition. In the present manuscript we have evaluated two theories of the glass transition that are based on ideas related to elasticity of the amorphous glass-forming material. We find that the models from both J. Dyre and his group and of K.S. Schweizer and his group not only show non-diverging behavior but are also in some agreement with the new data, though still showing somewhat slower dynamics than those observed in the experiments. The work shows that the data are good enough to distinguish between theories and it is suggested that other mechanisms may be needed to fully describe the non-diverging responses of the ultra-stable glasses.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Relativistic spin hydrodynamics with torsion and linear response theory for spin relaxation

Using the second law of local thermodynamics and the first-order Palatini formalism, we formulate relativistic spin hydrodynamics for quantum field theories with Dirac fermions, such as QED and QCD, in a torsionful curved background. We work in a regime where spin density, which is assumed to relax much slower than other non-hydrodynamic modes, is treated as an independent degree of freedom in an extended hydrodynamic description. Spin hydrodynamics in our approach contains only three non-hydrodynamic modes corresponding to a spin vector, whose relaxation time is controlled by a new transport coefficient: the rotational viscosity. We study linear response theory and observe an interesting mode mixing phenomenon between the transverse shear and the spin density modes. We propose several field-theoretical ways to compute the spin relaxation time and the rotational viscosity, via the Green-Kubo formula based on retarded correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids

We employ the microscopic Elastically Collective Nonlinear Langevin Equation (ECNLE) theory of activated dynamics in combination with crystal-avoiding simulations to study four inter-related questions for metastable monodisperse hard sphere fluids. The first is how significantly improved integral equation theory structural input (Modified-Verlet (MV) closure) changes the dynamical predictions of ECNLE theory. The main consequence is a modest enhancement of the importance of the collective elastic barrier relative to its local cage contribution, which increases the alpha relaxation time and fragility relative to prior results based on the Percus–Yevick closure. Second, ECNLE-MV theory predictions for the alpha time and self-diffusion constant in the metastable regime are quantitatively compared to our new simulations. The small adjustment of a numerical prefactor that enters the collective elastic barrier leads to quantitative agreement over three decades. Third, using the more accurate MV structural input, ECNLE theory is shown to predict thermodynamics–structure–dynamics “correlations” based on various long and short wavelength scalar properties all related to static two-point collective density fluctuations. The logarithm of the alpha relaxation time scales as a power law with these scalar metrics with an exponent that is significantly lower in the less dense noncooperative activated regime compared to the very dense highly cooperative regime. However, the discovered correlation of activated relaxation with a thermodynamic property (dimensionless compressibility) is not causal in ECNLE theory, but rather reflects a strong connection between the local structural quantities that quantify kinetic constraints in the theory with the amplitude of long wavelength density fluctuations. Fourth, the consequences of chemically specific nonuniversalities associated with the onset condition and relative importance of collective elasticity are studied. In conclusion, the predicted thermodynamics–structure–dynamics correlations are found to be robust, albeit with nontrivial shifts of the onset condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗