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We have experimentally investigated liquid metal segregation from a solid silicate matrix under conditions of applied stress. Liquid moves in fractures and formation of fayalitic olivine from orthopyroxene by migrating Fe-Ni-S-O liquids is observed. Additional information is contained in the original extended abstract.
We present results from a 140 ks Chandra/ACIS-S observation of the hot gas around the canonical FR I radio galaxy 3C 449. An earlier, shorter 30 ks Chandra observation of the group gas showed an unusual entropy distribution and a surface brightness edge in the gas that could be a strong shock around the inner radio lobes. In our deeper data we find no evidence for a temperature increase inside of the brightness edge, but a temperature decrease across part of the edge. This suggests that the edge is a "sloshing" cold front due to a merger within the last 1.3-1.6 Gyr. Both the northern and southern inner jets are bent slightly to the west in projection as they enter their respective lobes, suggesting that the sloshing core is moving to the east. The straight inner jet flares at approximately the position where it crosses the contact edge, suggesting that the jet is entraining and thermalizing some of the hot gas as it crosses the edge.We also detect filaments of X-ray emission around the southern inner radio jet and lobe which we attribute to low entropy entrained gas. The lobe flaring and gas entrainment were originally predicted in simulations of Loken et al. and are confirmed in our deep observation.
Magnetization of clusters is often simulated using atomistic spin dynamics for a fixed lattice. Coupled spinlattice dynamics simulations of the magnetization of nanoparticles have up to now neglected the change in the size of the atomic magnetic moments near surfaces. We show that the introduction of variable magnetic moments leads to a better description of experimental data for the magnetization of small Fe nanoparticles. To this end we divide atoms into a surface-near shell and a core with bulk properties. Here, it is demonstrated that both the magnitude of the shell magnetic moment and the exchange interactions need to be modified to obtain a fair representation of the experimental data. This allows for a reasonable description of the average magnetic moment versus cluster size, and also the cluster magnetization versus temperature.
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins N, leading to significant computational effort. The GEMM subroutine can be adopted to accelerate the calculation of the dynamical spin-spin correlation function, but the computational cost of simulating large spin systems (>40000 spins) on CPUs remains expensive. In this work, we perform the simulation on the graphics processing unit (GPU), a hardware solution widely used as an accelerator for scientific computing and deep learning. Here we show that GPUs can accelerate the simulation up to 25-fold compared to multi-core CPUs when using the GEMM subroutine on both. To hide memory latency, we fuse the element-wise operation into the GEMM kernel using CUTLASS that can improve the performance by 26% ~ 33% compared to implementation based on cuBLAS. Furthermore, we perform the on-the-fly calculation in the epilogue of the GEMM subroutine to avoid saving intermediate results on global memory, which makes the large-scale atomistic spin dynamics simulation feasible and affordable.
Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.
Dynamic temperature and pressure measurements were made in the core of a TECH977 propulsion engine as part of a NASA funded investigation into indirect combustion noise. Dynamic temperature measurements were made in the combustor, the inter-turbine duct, and the mixer using ten two-wire thermocouple probes. Internal dynamic pressure measurements were made at the same locations using piezoresistive transducers installed in semi-infinite coils. Measurements were acquired at four steady state operating conditions covering the range of aircraft approach power settings. Fluctuating gas temperature spectra were computed from the thermocouple probe voltage measurements using a compensation procedure that was developed under previous NASA test programs. A database of simultaneously acquired dynamic temperature and dynamic pressure measurements was produced. Spectral and cross-spectral analyses were conducted to explore the characteristics of the temperature and pressure fluctuations inside the engine, with a particular focus on attempting to identify the presence of indirect combustion noise.
Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.
With the increase in collected data volumes, either from experimental measurements or high fidelity simulations, there is an ever-growing need to develop computationally efficient tools to process, analyze, and interpret these datasets. Modal analysis techniques have gained great interest due to their ability to identify patterns in the data and extract valuable information about the system being considered. Dynamic mode decomposition (DMD) relies on elements of the Koopman approximation theory to compute a set of modes, each associated with a fixed oscillation frequency and a decay/growth rate. Extracting these details from large datasets can be computationally expensive due to the need to implement singular value decomposition of the input data matrix. Sketching algorithms have become popular in numerical linear algebra where statistical theoretic approaches are utilized to reduce the cost of major operations. A sketch of a matrix is another matrix, which is significantly smaller, but still sufficiently approximates the original system. We put forth an efficient DMD framework, SketchyDMD, based on a core sketching algorithm that captures information about the range and corange (their mutual relationship) of input data. The proposed sketching-based framework can accelerate various portions of the DMD routines, compared to classical methods that operate directly on the raw input data. We conduct numerical experiments using the spherical shallow water equations as a prototypical model in the context of geophysical flows. In conclusion, we show that the proposed SketchyDMD is superior to existing randomized DMD methods that are based on capturing only the range of the input data.
If one wanted to study Earth's core directly, one would have to drill through about 1,800 miles of solid rock to reach liquid core-keeping the tunnel from collapsing under pressures that are more than 1 million atmospheres and then sink an instrument package to the bottom that could operate at 8,000 F with 10,000 tons of force crushing every square inch of its surface. Even then, several of these tunnels would probably be needed to obtain enough data. Faced with difficult or impossible tasks such as these, scientists use other available sources of information - such as seismology, mineralogy, geomagnetism, geodesy, and, above all, physical principles - to derive a model of the core and, study it by running computer simulations. One NASA researcher is doing just that on NCCS computers. Physicist and applied mathematician Weijia Kuang, of the Space Geodesy Branch, and his collaborators at Goddard have what he calls the,"second - ever" working, usable, self-consistent, fully dynamic, three-dimensional geodynamic model (see "The Geodynamic Theory"). Kuang runs his model simulations on the supercomputers at the NCCS. He and Jeremy Bloxham, of Harvard University, developed the original version, written in Fortran 77, in 1996.
Double-core-hole (DCH) states in isolated-water and heavy-water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. Here, a comparison of the subsequent Auger emission spectra from the two isotopes provides direct evidence of ultrafast nuclear motion during the 1.5-fs lifetime of these DCH states. Our numerical results align well with the experimental data, providing for various DCH states an in-depth study of the dynamics responsible of the observed isotope effect.
Use of a point model of an in-core thermionic converter to investigate alternative schemes for providing closed-loop reactor control. It was found that schemes based on variable-gain power regulation buffers which use the reactor current as the control variable provide complete protection from thermionic burnout and also provide a virtually constant voltage to the user. A side benefit is that the emitter temperature transients are small; even for a complete electric load drop the emitter temperature transient is less than 100 K. The current regulation scheme was selected for further study with a distributed parameter model which was developed to account for variations in thermionic and heat transfer properties along the length of a cylindrical converter. It was found that, even though the emitter temperature distribution is about 200 K along the converter length, the dynamic properties are unchanged when using the current control scheme.
Using a point model of an in-core thermionic converter, alternative schemes for providing closed loop reactor control were investigated. It was found that schemes based on variable gain power regulation buffers which use the reactor current as the control variable provide complete protection from thermionic burnout and also provide a virtually constant voltage to the user. A side benefit is that the emitter temperature transients are small-even for a complete electric load drop the emitter temperature transient is less than 100 deg K. The current regulation scheme was selected for further study with a distributed parameter model which was developed to account for variations in thermionic and heat transfer properties along the length of a cylindrical converter. It was found that even though the emitter temperature distribution is about 200 deg K along the converter length, the dynamic properties are unchanged when using the current control scheme.
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Wilson (1971) has found that the neutrino transport mechanism is unable to generate a supernova explosion in stars with collapsing iron cores. The present work uses Wilson's analysis to investigate the behavior of the overlying potentially explosive layers which Wilson omitted. The outer boundary of the core of Wilson's models moves in such a manner as to deliver a shock to the base of the envelope. We have numerically followed the progress of such shocks into the envelope of a realistic model obtained from evolutionary calculations. We find that only shocks so strong as to be inconsistent with our treatment are capable of ejecting material. For reasonable shocks the nuclear burning does not proceed rapidly at densities below 1,000 kg/cu cm, and the nuclear energy released is less than the shock energy in all models that come near to ejecting matter.
Samples of olivine + Fe-S were fabricated by hot-pressing a mechanical mixture of the two phases. Olivine powders with a starting grain size of approx. 10 microns were prepared by crushing crystals of San Carlos olivine followed by pulverization in a fluid energy mill. Iron sulfide powder with a particle size of approx. 5 microns was prepared from a 2:1 mixture of reagent grade iron sulfide (FeS) plus iron. Rods 20 mm in length by 10 mm in diameter were cold-pressed into iron capsules with a uniaxial stress of approx. 200 MPa. These rods were then hot-pressed at 1523 K and 300 MPa for 4 h to obtain a starting material with <2% porosity. Samples for shear experiments were cut perpendicular to the long axis of these rods. The discs were shaped into ellipses approx. 6 mm by approx. 8 mm with a thickness ranging from 0.6 to 1.0 mm. An iron foil strain marker was inserted into a cut made along the minor axis. The sample was placed between two thoriated tungsten pistons cut at 45 deg to the long axis and then placed into an iron sleeve capped by alumina discs. The sample was then sheared in a gas pressure-medium apparatus at a temperature of 1523 K and a confining pressure of 300 MPa.
Data on the rotational dynamics of Mercury are examined together with possible events that could lead to the current state of rotation. It is shown that the dynamical evolution of Mercury's spin angular momentum controlled by the dissipative processes of tidal friction and relative motion between a solid mantle and a liquid core would lead naturally to the current state of rotation of the Mercury planet. To investigate the possibility that Mercury has a molten core, an experiment is designed for the measurement of the core properties of Mercury. It is shown that it is technically feasible to measure the four parameters necessary for the determination of the existence and the extent of a Mercurian molten core, including the amplitude of the physical vibration about the resonance spin rate, the obliquity, and the gravitational harmonic coefficients.
Fluid dynamic simulation of gas core nuclear rocket chamber for separating light and heavy gas via centrifugal force produced by MHD-driven rotational flow
Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.