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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Modeling and Qualification of a Modified Emission Unit for Radioactive Air Emissions Stack Sampling Compliance

A planned laboratory space and exhaust system modification to the Pacific Northwest National Laboratory Material Science and Technology Building indicated a new evaluation of the mixing at the air sampling system location would be required for compliance to ANSI/HPS N13.1-2011. The modified exhaust system would add a third fan thereby increasing the overall exhaust rate out the stack thus voiding the previous mixing study. Prior to modifying the radioactive air emissions exhaust system, a three-dimensional computational fluid dynamics computer model was used to evaluate the mixing at the sampling system location. Modeling of the new original three-fan system indicated that not all mixing criteria could be met. A second modeling effort was conducted with the addition of an air blender downstream of the confluence of the three fans which then showed satisfactory mixing results. The final installation included an air blender, and the exhaust system underwent full-scale tests to verify velocity, cyclonic flow, gas, and particulate uniformity. The modeling results and those of the full-scale tests show agreement between each of the evaluated criteria. The use of a computational fluid dynamics code was an effective aid in the design process and allowed the sampling system to remain in its original location while still meeting the requirements for sampling at a well-mixed location.

atmospheric emissions, air monitoring, environment↗
DOE OSTI2017

VLT/Magellan spectroscopy of 29 strong lensing selected galaxy clusters

We present an extensive spectroscopic follow-up campaign of 29 strong lensing (SL) selected galaxy clusters discovered primarily in the Second Red-Sequence Cluster Survey (RCS-2). Our spectroscopic analysis yields redshifts for 52 gravitational arcs present in the core of our galaxy clusters, which correspond to 35 distinct background sources that are clearly distorted by the gravitational potential of these clusters. These lensed galaxies span a wide redshift range of 0.8 ≤ z ≤ 2.9, with a median redshift of z{sub s} = 1.8 ± 0.1. We also measure reliable redshifts for 1004 cluster members, allowing us to obtain robust velocity dispersion measurements for 23 of these clusters, which we then use to determine their dynamical masses by using a simulation-based σ{sub DM} − M{sub 200} scaling relation. The redshift and mass ranges covered by our SL sample are 0.22 ≤ z ≤ 1.01 and 5×10{sup 13}⩽M{sub 200}/h{sub 70}{sup −1} M{sub ⊙}⩽1.9×10{sup 15}, respectively. We analyze and quantify some possible effects that might bias our mass estimates, such as the presence of substructure, the region where cluster members are selected for spectroscopic follow-up, the final number of confirmed members, and line-of-sight effects. We find that 10 clusters of our sample with N{sub mem} ≳ 20 show signs of dynamical substructure. However, the velocity data of only one system is inconsistent with a uni-modal distribution. We therefore assume that the substructures are only marginal and not of comparable size to the clusters themselves. Consequently, our velocity dispersion and mass estimates can be used as priors for SL mass reconstruction studies and also represent an important step toward a better understanding of the properties of the SL galaxy cluster population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Correlations between Salt-Induced Crystallization, Morphology, Segmental Dynamics, and Conductivity in Amorphous Block Copolymer Electrolytes

Block copolymer electrolytes have been shown to increase the cycle life of rechargeable batteries that utilize high capacity lithium anodes. Most block copolymer electrolyte studies have been centered on polystyrene-b-poly(ethylene oxide) (SEO) mixed with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt and are limited to salt concentrations in the vicinity of r[Li]/[EO] = 0.1, where [Li] and [EO] are the concentration of lithium and ethylene oxide moieties, respectively, as the conductivity of poly(ethylene oxide) (PEO) homopolymer electrolytes is maximized at this concentration.Here, in this paper, we study the morphology and conductivity of electrolytes derived from a high molecular weight SEO block copolymer over the wide LiTFSI concentration range of 0 ≤ r ≤ 0.550. For electrolytes with r ≥ 0.125, the crystallization of PEO-LiTFSI complexes with stoichiometric ratios of 6:1, 3:1, or 2:1 (EO:Li) is shown to correlate with morphology as determined by small-angle X-ray scattering (SAXS) and scanning transmission electron microscopy (STEM): some samples that are semicrystalline at room temperature exhibit regions of periodic lamellar ordering, whereas those that do not crystallize have aperiodic packed-ellipsoid morphologies. SAXS profiles below and above the melting temperatures of the crystals are identical, indicating that the crystals are confined within the block copolymer domains. The conductivities of SEO/LiTFSI mixtures with r = 0.275, r = 0.300, and r = 0.350 are within experimental error of PEO/LiTFSI at the same salt concentrations, in spite of the presence of insulating polystyrene (PS) domains in the SEO/LiTFSI samples. We attribute this to enhanced segmental dynamics of the PEO chains in the SEO electrolytes, based on differential scanning calorimetry (DSC) measurements of glass transition temperatures. The dependence of ionic conductivity on salt concentration in the SEO/LiTFSI electrolytes at temperatures above the melting temperature of the crystalline complexes shows three local maxima that correlate with the formation of crystalline complexes when r ≥ 0.125. Finally, these maxima arise due to a combination of the enhanced segmental dynamics and changes in morphology observed by SAXS and STEM.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source

The wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source (SNS) is optimized to provide a high neutron flux at the sample position with a large solid angle of detector coverage. The instrument incorporates modern neutron instrumentation, such as an elliptically focused neutron guide, high speed magnetic bearing choppers, and a massive array of {sup 3}He linear position sensitive detectors. Novel features of the spectrometer include the use of a large gate valve between the sample and detector vacuum chambers and the placement of the detectors within the vacuum, both of which provide a window-free final flight path to minimize background scattering while allowing rapid changing of the sample and sample environment equipment. ARCS views the SNS decoupled ambient temperature water moderator, using neutrons with incident energy typically in the range from 15 to 1500 meV. This range, coupled with the large detector coverage, allows a wide variety of studies of excitations in condensed matter, such as lattice dynamics and magnetism, in both powder and single-crystal samples. Comparisons of early results to both analytical and Monte Carlo simulation of the instrument performance demonstrate that the instrument is operating as expected and its neutronic performance is understood. ARCS is currently in the SNS user program and continues to improve its scientific productivity by incorporating new instrumentation to increase the range of science covered and improve its effectiveness in data collection.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Direct evaluation of dynamical large-deviation rate functions using a variational ansatz

We describe a simple form of importance sampling designed to bound and compute large-deviation rate functions for time-extensive dynamical observables in continuous-time Markov chains. We start with a model, defined by a set of rates, and a time-extensive dynamical observable. We construct a reference model, a variational ansatz for the behavior of the original model conditioned on atypical values of the observable. Direct simulation of the reference model provides an upper bound on the large-deviation rate function associated with the original model, an estimate of the tightness of the bound, and, if the ansatz is chosen well, the exact rate function. The exact rare behavior of the original model does not need to be known in advance. We use this method to calculate rate functions for currents and counting observables in a set of network- and lattice models taken from the literature. Straightforward ansätze yield bounds that are tighter than bounds obtained from Level 2.5 of large deviations via approximations that involve uniform scalings of rates. Here, we show how to correct these bounds in order to recover the rate functions exactly. Our approach is complementary to more specialized methods and offers a physically transparent framework for approximating and calculating the likelihood of dynamical large deviations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Hydration-dependent dynamics of human telomeric oligonucleotides in the picosecond timescale: A neutron scattering study

The dynamics of the human oligonucleotide AG{sub 3}(T{sub 2}AG{sub 3}){sub 3} has been investigated by incoherent neutron scattering in the sub-nanosecond timescale. A hydration-dependent dynamical activation of thermal fluctuations in weakly hydrated samples was found, similar to that of protein powders. The amplitudes of such thermal fluctuations were evaluated in two different exchanged wave-vector ranges, so as to single out the different contributions from intra- and inter-nucleotide dynamics. The activation energy was calculated from the temperature-dependent characteristic times of the corresponding dynamical processes. The trends of both amplitudes and activation energies support a picture where oligonucleotides possess a larger conformational flexibility than long DNA sequences. This additional flexibility, which likely results from a significant relative chain-end contribution to the average chain dynamics, could be related to the strong structural polymorphism of the investigated oligonucleotides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The eROSITA Final Equatorial-Depth Survey (eFEDS)

In 2019, the eROSITA telescope on board the Russian-German satellite Spectrum-Roentgen-Gamma (SRG) began to perform a deep all-sky X-ray survey with the aim of identifying ~100 000 clusters and groups over the course of four years. As part of its performance verification phase, a ~140 deg 2 survey, called eROSITA Final Equatorial-Depth Survey (eFEDS), was performed. With a depth typical of the all-sky survey after four years, it allows tests of tools and methods as well as improved predictions for the all-sky survey. As part of this effort, a catalog of 542 X-ray selected galaxy group and cluster candidates was compiled. Here, in this paper, we present the optical follow-up, with the aim of providing redshifts and cluster confirmation for the full sample. Furthermore, we aim to provide additional information on the dynamical state, richness, and optical center of the clusters. Finally, we aim to evaluate the impact of optical cluster confirmation on the purity and completeness of the X-ray selected sample. We used optical imaging data from the Hyper Suprime-Cam Subaru Strategic Program and from the Legacy Survey to identify optical counterparts to the X-ray detected cluster candidates. We make use of the multi-component matched filter cluster confirmation tool (MCMF), as well as of the optical cluster finder CAMIRA to derive cluster redshifts and richnesses. MCMF provided the probabilities with which an optical structure would be a chance superposition with the X-ray candidate. These probabilities were used to identify the best optical counterpart as well as to confirm an X-ray candidate as a cluster. The impact of this confirmation process on catalog purity and completeness was estimated using optical to X-ray scaling relations as well as simulations. The resulting catalog was furthermore matched with public group and cluster catalogs. Optical estimators of the cluster dynamical state were constructed based on density maps of the red-sequence galaxies at the cluster redshift. By providing redshift estimates for all 542 candidates, we construct an optically confirmed sample of 477 clusters and groups with a residual contamination of 6%. Of these, 470 (98.5%) are confirmed using MCMF, and 7 systems are added through cross-matching with spectroscopic group catalogs. Using observable-to-observable scaling and the applied confirmation threshold, we predict that 8 ± 2 real systems have been excluded with the MCMF cut required to build this low-contamination sample. This number agrees well with the 7 systems found through cross-matching that were not confirmed with MCMF. The predicted redshift and mass distribution of this catalog agree well with simulations. Thus, we expect that these 477 systems include >99% of all true clusters in the candidate list. Using an MCMF-independent method, we confirm that the catalog contamination of the confirmed subsample is 6 ± 3%. Application of the same method to the full candidate list yields 17 ± 3%, consistent with estimates coming from the fraction of confirmed systems of ~17% and with expectations from simulations of ~20%. We also present a sample of merging cluster candidates based on the derived estimators of the cluster dynamical state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Effects of the slab thickness on the crystal and electronic structures of In{sub 2}O{sub 3}(ZnO){sub m} revealed by first-principles calculations

Many conflicting electron microscopy data for In{sub 2}O{sub 3}(ZnO){sub m} indicate that it may have the polymorphous and polytypoid structures. We investigate their stabilities based on four controversial models. The calculated results confirm that the models with the zigzag feature are more stable than the others and it is possible to form different zigzag configurations in the samples as observed in the experiments. The dynamic process of eliminating the dangling bonds and the requirements of maximizing the symmetry and the distances between the In atoms in the slabs can be regarded as the dominant rules to stabilize the system, but the statistical equilibrium processes have the chances to transform it from the ground state structures to the other model structures. The study of the electronic structures based on the plane and zigzag models reveals that their band gaps and effective masses increase monotonically with m. The predicted band gaps are consistent with the experimental results. The anisotropic feature of electron effective mass tensor exhibited in the plane model differs from that of the zigzag one, which is so notable that can be employed to determine which model is more close to the actual structure of a given sample. The calculated results confirm the possibilities of the separation of conduction electrons and defects and the existence of the natural optimized transport channels in the layered structures, which demonstrate its advantage over ZnO to transport electrons and benefit its applications in the optoelectronic devices. - Graphical abstract: The conduction electrons are mainly distributed around the boundaries of the plane or zigzag shape. The optimized transport channels can be formed around the boundaries. - Highlights: • The formation mechanisms for the polytypoid structure of In{sub 2}O{sub 3}(ZnO){sub m} are revealed. • The predicted band gaps are consistent with the experimental results. • The natural optimized transport channels in the layered structures are confirmed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mass calibration of the CODEX cluster sample using SPIDERS spectroscopy – II. The X-ray luminosity–mass relation

ABSTRACT We perform the calibration of the X-ray luminosity–mass scaling relation on a sample of 344 CODEX clusters with z < 0.66 using the dynamics of their member galaxies. Spectroscopic follow-up measurements have been obtained from the SPIDERS survey, leading to a sample of 6658 red member galaxies. We use the Jeans equation to calculate halo masses, assuming an NFW mass profile and analysing a broad range of anisotropy profiles. With a scaling relation of the form $L_{\rm {X}} \propto \text{A}_{\rm {X}}M_{\text{200c}}^{\text{B}_{\rm {X}}} E(z)^2 (1+z)^{\gamma _{\rm {X}}}$, we find best-fitting parameters $\text{A}_{\rm {X}}=0.62^{+0.05}_{-0.06} (\pm 0.06)\times 10^{44}\, \mathrm{erg\, s^{-1}}$, $\text{B}_{\rm {X}}=2.35^{+0.21}_{-0.18}(\pm 0.09)$, $\gamma _{\rm {X}}=-2.77^{+1.06}_{-1.05}(\pm 0.79)$, where we include systematic uncertainties in parentheses and for a pivot mass and redshift of $3\times 10^{14}\, \mathrm{M}_\odot$ and 0.16, respectively. We compare our constraints with previous results, and we combine our sample with the SPT SZE-selected cluster subsample observed with XMM–Newton extending the validity of our results to a wider range of redshifts and cluster masses.

Capasso, R.↗
DOE OSTI2017

Combining configurational energies and forces for molecular force field optimization

While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. We propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We also illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ultra-high-resolution inelastic X-ray scattering at high-repetition-rate self-seeded X-ray free-electron lasers

Inelastic X-ray scattering (IXS) is an important tool for studies of equilibrium dynamics in condensed matter. A new spectrometer recently proposed for ultra-high-resolution IXS (UHRIX) has achieved 0.6 meV and 0.25 nm -1 spectral and momentum-transfer resolutions, respectively. However, further improvements down to 0.1 meV and 0.02 nm -1 are required to close the gap in energy–momentum space between high- and low-frequency probes. It is shown that this goal can be achieved by further optimizing the X-ray optics and by increasing the spectral flux of the incident X-ray pulses. UHRIX performs best at energies from 5 to 10 keV, where a combination of self-seeding and undulator tapering at the SASE-2 beamline of the European XFEL promises up to a 100-fold increase in average spectral flux compared with nominal SASE pulses at saturation, or three orders of magnitude more than what is possible with storage-ring-based radiation sources. Wave-optics calculations show that about 7 × 10 12 photons s -1 in a 90 µeV bandwidth can be achieved on the sample. This will provide unique new possibilities for dynamics studies by IXS.

inelastic X-ray scattering↗
DOE OSTI2017

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Rotational dynamics in ammonia borane: Evidence of strong isotope effects

This work reports anelastic spectroscopy measurements on the partially deuterated (ND3BH3 and NH3BD3) and perdeuterated (ND3BD3) ammonia borane (NH3BH3) compounds. The relaxations previously reported in NH3BH3 are observed in all the samples, and are ascribed to the rotational and torsional dynamics of NH(D)3BH(D)3 complexes. A new thermally activated peak appears at 70 K (for a vibration frequency of 1 kHz) in the spectrum of NH3BD3 and ND3BD3. The peak is practically a single-time Debye process, indicating absence of interaction between the relaxing units, and has a strikingly high intensity. A secondary relaxation process is also detected around 55 K. The anelastic spectrum of the ND3BH3 only displays this less intense process at 55 K. The analysis of the peaks supplies information about the dynamics of the relaxing species, and the obtained results provide indications on the effect of partial and selective deuteration on the hydrogen (deuterium) dynamics.

hydrogen absorbing materials↗
DOE OSTI2022

Multi-Fidelity Stochastic Economic Dispatch for Operating Low Carbon Power Grids

Grid operators can address the inherently stochastic nature of renewables by solving a two-stage stochastic programming model that minimizes the cost of dispatch decisions while accounting for the complex grid dynamics. It is common to use a sample average approximation to estimate the expectation of the second stage costs in this model. However, the large sample count needed for numerical accuracy makes effective modeling large-scale electric grids computationally intractable. We introduce a control variate multi-fidelity estimator for the second-stage recourse that enables high quality dispatch decisions in real-time with a reduced computational burden. We obtain a hierarchy of model fidelities by linearizing the AC power flow system representation to DC power flow, and by relaxing transmission and voltage network constraints. We evaluate the performance of our proposed method on a synthetic grid with 73 buses against a deterministic baseline with persistence forecast and a high-fidelity reference. Our analysis shows a computational speed-up of 7.62x with a minimal loss in accuracy. The multi-fidelity method is well suited to fidelity combinations that use a simplified network topology in their lower fidelity model and is an attractive option for applications where accurate grid modeling needed on a limited computational budget.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Chaotic state to self-organized critical state transition of serrated flow dynamics during brittle-to-ductile transition in metallic glass

We study serrated flow dynamics during brittle-to-ductile transition induced by tuning the sample aspect ratio in a Zr-based metallic glass. The statistical analysis reveals that the serrated flow dynamics transforms from a chaotic state characterized by Gaussian-distribution serrations corresponding to stick-slip motion of randomly generated and uncorrelated single shear band and brittle behavior, into a self-organized critical state featured by intermittent scale-free distribution of shear avalanches corresponding to a collective motion of multiple shear bands and ductile behavior. The correlation found between serrated flow dynamics and plastic deformation might shed light on the plastic deformation dynamic and mechanism in metallic glasses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Evaluation of Cooling Conditions for a High Heat Flux Testing Facility Based on Plasma-Arc Lamps

The new Irradiated Material Target Station (IMTS) facility for fusion materials at Oak Ridge National Laboratory (ORNL) uses an infrared plasma-arc lamp (PAL) to deliver incident heat fluxes as high as 27 MW/m 2 . The facility is being used to test irradiated plasma-facing component materials as part of the joint US-Japan PHENIX program. The irradiated samples are to be mounted on molybdenum sample holders attached to a water-cooled copper rod. Depending on the size and geometry of samples, several sample holders and copper rod configurations have been fabricated and tested. As a part of the effort to design sample holders compatible with the high heat flux (HHF) testing to be conducted at the IMTS facility, numerical simulations have been performed for two different water-cooled sample holder designs using the ANSYS FLUENT 14.0 commercial computational fluid dynamics (CFD) software package. The primary objective of this work is to evaluate the cooling capability of different sample holder designs, i.e. to estimate their maximum allowable incident heat flux values. 2D axisymmetric numerical simulations are performed using the realizable k-ε turbulence model and the RPI nucleate boiling model within ANSYS FLUENT 14.0. The results of the numerical model were compared against the experimental data for two sample holder designs tested in the IMTS facility. The model has been used to parametrically evaluate the effect of various operational parameters on the predicted temperature distributions. The results were used to identify the limiting parameter for safe operation of the two sample holders and the associated peak heat flux limits. The results of this investigation will help guide the development of new sample holder designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

SUBSTRUCTURE WITHIN THE SSA22 PROTOCLUSTER AT z ≈ 3.09

We present the results of a densely sampled spectroscopic survey of the SSA22 protocluster at z ≈ 3.09. Our sample with Keck/LRIS spectroscopy includes 106 Ly α emitters (LAEs) and 40 Lyman break galaxies (LBGs) at z = 3.05–3.12. These galaxies are contained within the 9′ × 9′ region in which the protocluster was discovered, which also hosts the maximum galaxy overdensity in the SSA22 region. The redshift histogram of our spectroscopic sample reveals two distinct peaks, at z = 3.069 (blue; 43 galaxies) and z = 3.095 (red; 103 galaxies). Furthermore, objects in the blue and red peaks are segregated on the sky, with galaxies in the blue peak concentrating toward the western half of the field. These results suggest that the blue and red redshift peaks represent two distinct structures in physical space. Although the double-peaked redshift histogram is traced in the same manner by LBGs and LAEs, and brighter and fainter galaxies, we find that 9 out of 10 X-ray AGNs in SSA22, and all 7 spectroscopically confirmed giant Ly α “blobs,” reside in the red peak. We combine our data set with sparsely sampled spectroscopy from the literature over a significantly wider area, finding preliminary evidence that the double-peaked structure in redshift space extends beyond the region of our dense spectroscopic sampling. In order to fully characterize the three-dimensional structure, dynamics, and evolution of large-scale structure in the SSA22 overdensity, we require the measurement of large samples of LAE and LBG redshifts over a significantly wider area, as well as detailed comparisons with cosmological simulations of massive cluster formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Shock compression of crystalline TeO 2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

The shock response of fully-dense and porous crystalline tellurium dioxide (TeO 2 ⁠) to the high-pressure and high-temperature fluid regime was investigated within the framework of density functional theory with Mermin’s generalization to finite temperatures. The principal and porous shock Hugoniot curves were predicted from canonical ab initio molecular dynamics (AIMD) simulations, with the phase space sampled along isotherms up to 80 000 K, for densities ranging from ρ = 3 to 17 g/cm 3 . The polymorphs investigated are α-TeO 2 paratellurite (⁠P4 1 2 1 2), TeO 2 cotunnite (⁠Pnma⁠), and TeO 2 post-cotunnite (⁠P2 1 /m⁠). Based on the discontinuity found in the calculated U s – u p slope of TeO 2 post-cotunnite at a shock velocity of U s ≃ 8.35km/s and a particle velocity of u p ≃ 3.64 km/s, the shock melting temperature and pressure are predicted to be ≃ 6500 K and ≃ 170 GPa. Results from the AIMD simulations are in line with the static compression data of TeO 2 paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α- TeO 2 for pressures up to 85 GPa, obtained using the inclined-mirror method and the velocity interferometer system for any reflector combined with powder gun and two-stage light-gas gun.

74 ATOMIC AND MOLECULAR PHYSICS↗