An experiment on the MHD-driven flow for a gas core nuclear rocket.
Fluid dynamic simulation of gas core nuclear rocket chamber for separating light and heavy gas via centrifugal force produced by MHD-driven rotational flow
Love, W. L.↗
SEARCH · Engineering Papers
Results for “dynamical core”
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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Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)
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.
74 ATOMIC AND MOLECULAR PHYSICS↗
The Effect of Core-Hole Shape on Attosecond Valence Electron Dynamics
Rapid X-ray ionization of a core electron is known to induce the attosecond motion of valence electrons; however, the effect of core-hole shape on the triggered dynamics remains relatively unknown. In this work, the sub-four fs response of prototypical functionalized/heterocyclic/polycyclic molecules was simulated using real-time time-dependent density functional theory (RT-TDDFT), a sudden approximation core-hole, and phenomenologically Auger–Meitner (AM) decay. These molecules included fluorobenzene, chlorobenzene, bromobenzene, phenol, thiophenol, pyridine, phosphorus, and azulene. It is observed that the valence electron dynamics are essentially independent of the core-hole created, provided that it is ionized from an inner-shell orbital and not an inner-valence orbital. This has broad implications for free-electron laser studies of X-ray pumped attosecond processes since the flexibility in edge allows for a wide range of experimental modalities, core-holes with longer AM lifetimes, and molecular targets.
aromatic compounds↗
Detecting coherent core-hole wave-packet dynamics in N 2 by time- and angle-resolved inner-shell photoelectron spectroscopy
Here, we introduce an imaging technique to follow core-hole wave-packet oscillations in the nitrogen molecule. In this scheme, an attosecond x-ray pulse core-ionizes the nitrogen molecule and a subsequent attosecond x-ray pulse probes the evolution of the electron dynamics. We can image the oscillation of the core-hole between the two atomic sites by measuring the angular correlation between photoelectrons. Analytical relations for the angular correlation are derived based on the plane-wave approximation for the photoelectron wave function. We confirm these results with a scattering calculation for the photoelectron wave function. The feasibility of the experimental realization of this scheme is discussed in light of current and future capabilities of x-ray free-electron lasers.
74 ATOMIC AND MOLECULAR PHYSICS↗
Core-halo limit and internal dynamics of high intensity beams
The dynamics of high-intensity beams largely depends on their internal space charge forces. These forces are responsible of non-linear coupling, emittance growth, and halo generation. They contribute to shape the beam density profile. As a consequence, an analysis of this profile can be a precious indicator capable of revealing the internal dynamics of the beam. This paper recalls the precise core-halo limit determination proposed earlier, then studies its behavior through a wide range of beam profiles, and finally shows its relevance as an indicator of the limit separating the two space charge field regimes of the core and the halo.
43 PARTICLE ACCELERATORS↗
Dynamical effects on the core-mantle boundary from depth-dependent thermodynamical properties of the lower mantle
A common assumption in modeling dynamical processes in the lower mantle is that both the thermal expansivity and thermal conductivity are reasonably constant. Recent work from seismic equation of state leads to substantially higher values for the thermal conductivity and much lower thermal expansivity values in the deep mantle. The dynamical consequences of incorporating depth-dependent thermodynamic properties on the thermal-mechanical state of the lower mantle are examined with the spherical-shell mean-field equations. It is found that the thermal structure of the seismically resolved anomalous zone at the base of the mantle is strongly influenced by these variable properties and, in particular, that the convective distortion of the core-mantle boundary (CMB) is reduced with the decreasing thermal expansivity. Such a reduction of the dynamically induced topography from pure thermal convection would suggest that some other dynamical mechanism must be operating at the CMB.
Zhang, Shuxia↗
Dynamics in Star-forming Cores (DiSCo): project overview and the first look towards the B1 and NGC 1333 regions in Perseus
The internal velocity structure within dense gaseous cores plays a crucial role in providing the initial conditions for star formation in molecular clouds. However, the kinematic properties of dense gas at core scales (~0.01–0.1 pc) has not been extensively characterized because of instrument limitations until the unique capabilities of GBT-Argus became available. The ongoing GBT-Argus Large Program, Dynamics in Star-forming Cores (DiSCo) thus aims to investigate the origin and distribution of angular momentum of star-forming cores. DiSCo will survey all starless cores and Class 0 protostellar cores in the Perseus molecular complex down to ~0.01 pc scales with <0.05 km s –1 velocity resolution using the dense gas tracer N 2 H + . Here, we present the first data sets from DiSCo towards the B1 and NGC 1333 regions in Perseus. Our results suggest that a dense core’s internal velocity structure has little correlation with other core-scale properties, indicating these gas motions may be originated externally from cloud-scale turbulence. These first data sets also reaffirm the ability of GBT-Argus for studying dense core velocity structure and provided an empirical basis for future studies that address the angular momentum problem with a statistically broad sample.
79 ASTRONOMY AND ASTROPHYSICS↗
Chaotic Dynamics Driven by Particle-Core Interactions
High-intensity beams in modern linacs are frequently encircled by diffuse halos, which drive sustained particle losses and result in gradual degradation of accelerating structures. In large part, the growth of halos is facilitated by internal space-charge forces within the beams, and detailed characterization of this process constitutes an active area of ongoing research. A partial understanding of dynamics that ensue within space-charge dominated beams is presented by the particle-core interaction paradigm – a mathematical model wherein single particle dynamics, subject to the collective potential of the core, are treated as a proxy for the broader behavior of the beam. In this work, we investigate the conditions for the onset of large-scale chaos within the framework of this model, and demonstrate that the propensity towards stochastic evolution is strongly dependent upon the charge distribution of the beam. In particular, we show that while particle motion within a uniformly charged beam is dominantly regular, rapid deterministic chaos readily arises within space-charge dominated Gaussian beams. Importantly, we find that for sufficiently high values of the beam’s space charge and beam pulsation amplitude, enhanced chaotic mixing between the core and the halo can lead to an enhanced radial diffusion of charged particles. We explain our results from analytic grounds by demonstrating that chaotic motion is driven by the intersection of two principal resonances of the system, and derive the relevant overlap conditions. Additionally, our analysis illuminates a close connection between the mathematical formulation of the particle-core interaction model and the Andoyer family of integrable Hamiltonians
43 PARTICLE ACCELERATORS↗
Geostrophic to magnetically-damped turbulence in liquid metal rotating magnetoconvection
Understanding planetary core convection dynamics requires the study of convective flows in which the Coriolis and Lorentz forces attain a leading-order, so-called magnetostrophic balance. Experimental investigations of rotating magnetoconvection (RMC) in the magnetostrophic regime are therefore essential to broadly characterize the properties of local-scale planetary core flow. Toward this end, we present here the first thermovelocimetric measurements of magnetostrophic, liquid metal convection, which are made using liquid gallium as the working fluid, at moderate rotation rates (Ekman numbers 10 -4 ≤ Ek ≤ 10 -5 ) and in the presence of dynamically strong magnetic fields (Elsasser number Λ = 1). Complementary rotating convection (RC) experiments are performed at the same rotation rates to serve as reference cases. Our RMC velocity measurements adequately follow a geostrophic turbulent scaling for cases in which local-scale convective inertial forces exceed the Lorentz forces in the fluid bulk. In cases where Lorentz forces exceed local-scale inertia (local or convective interaction parameter N ℓ or N C ≳ 3), the root-mean-square RMC velocities are magnetically damped, yielding values below the geostrophic turbulent RC scaling prediction. An enhancement in heat transfer is observed, which we attribute to the increased coherence of vertically aligned magnetostrophic convective flow. Finally, our results and comparisons to dynamo simulations suggest that the system is in the strong-field regime, where convection-scale flows are magnetically damped with N C ≳ 3).
Convective turbulence↗
Thermoelastic Anomaly of Iron Carbonitride Across the Spin Transition and Implications for Planetary Cores
Carbon and nitrogen are considered as candidate light elements present in planetary cores. However, there is limited understanding regarding the structure and physical properties of Fe-C-N alloys under extreme conditions. Here diamond anvil cell experiments were conducted, revealing the stability of hexagonal-structured Fe 7 (N 0.75 C 0.25 ) 3 up to 120 GPa and 2100 K, without undergoing any structural transformation or dissociation. Notably, the thermal expansion coefficient and Grüneisen parameter of the alloy exhibit a collapse at 55–70 GPa. First-principles calculations suggest that such anomaly is associated with the spin transition of iron within Fe 7 (N 0.75 C 0.25 ) 3 . Our modeling indicates that the presence of ∼1.0 wt% carbon and nitrogen in liquid iron contributes to 9–12% of the density deficit of the Earth's outer core. The thermoelastic anomaly of the Fe-C-N alloy across the spin transition is likely to affect the density and seismic velocity profiles of (C,N)-rich planetary cores, thereby influencing the dynamics of such cores.
Geology↗
ALIGNMENT OF PROTOSTARS AND CIRCUMSTELLAR DISKS DURING THE EMBEDDED PHASE
Star formation proceeds via the collapse of a molecular cloud core over multiple dynamical timescales. Turbulence within cores results in a spatially non-uniform angular momentum of the cloud, causing a stochastic variation in the orientation of the disk forming from the collapsing material. In the absence of star-disk angular momentum coupling, such disk-tilting would provide a natural mechanism for the production of primordial spin-orbit misalignments in the resulting planetary systems. However, owing to high accretion rates in the embedded phase of star formation, the inner edge of the circumstellar disk extends down to the stellar surface, resulting in efficient gravitational and accretional angular momentum transfer between the star and the disk. Here, we demonstrate that the resulting gravitational coupling is sufficient to suppress any significant star-disk misalignment, with accretion playing a secondary role. The joint tilting of the star-disk system leads to a stochastic wandering of star-aligned bipolar outflows. Such wandering widens the effective opening angle of stellar outflows, allowing for more efficient clearing of the remainder of the protostar's gaseous envelope. Accordingly, the processes described in this work provide an additional mechanism responsible for sculpting the stellar initial mass function.
79 ASTRONOMY AND ASTROPHYSICS↗
Theoretical Investigation of Relaxation Dynamics in Au 38 (SH) 24 Thiolate-Protected Gold Nanoclusters
A subtle change in the electronic structure of thiolate protected noble nanoparticles can result distinctive relaxation dynamics. Thus, relaxation dynamics investigations on different sizes and structures of thiolate protected gold nanocluster will reveal their physical and chemical properties for further development of catalytic applications. In this work, we performed nonradiative relaxation dynamics of the Au 38 (SH) 24 nanocluster theoretically to describe electron relaxation dynamics. The core and higher excited states involving semiring motifs lying in the energy range 0.00-2.01 eV are investigated using the time-dependent density functional theory (TDDFT). The surface hopping method with decoherence correction, augmented with a real-time approach to DFT technique is used to assess the quantum dynamics. The Au 23 core relaxations were found to be in a picosecond timescale in the range of 2.0 – 8.2 ps. The higher excited states that consist of core- semiring mixed or semiring states gave ultrafast decay time constants in the range of 0.6 - 4.9 ps. Our calculations predicted that the slowest individual state decay of S11 or the slowest combined S 11 -S 12 , S 1 -S 2 -S 6 -S 7 and S 4 -S 5 - S 9 -S 10 decay involves intracore relaxations. The analysis of the phonon spectral densities and the ground state vibrational frequencies suggested that the low frequency (25 cm -1 ) coherent phonon emission reported experimentally could be the bending of the biicosahedral Au 23 core or the “fan blade twisting” mode of two icosahedral units occurring in a similar frequency range.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Three-cluster dynamics within the ab initio no-core shell model with continuum: How many-body correlations and α clustering shape He 6 [Three-Cluster Dynamics Within The Ab Initio No-Core Shell Model With Continuum: How Many-Body Correlations And Alpha-Clustering Shape 6He]
We realize the treatment of bound and continuum nuclear systems in the proximity of a three-body breakup threshold within the ab initio framework of the no-core shell model with continuum. Many-body eigenstates obtained from the diagonalization of the Hamiltonian within the harmonic-oscillator expansion of the no-core shell model are coupled with continuous microscopic three-cluster states to correctly describe the nuclear wave function both in the interior and asymptotic regions. We discuss the formalism in detail and give algebraic expressions for the case of core + n + n systems. Using similarity-renormalization-group evolved nucleon-nucleon interactions, we analyze the role of 4 He + n + n clustering and many-body correlations in the ground and low-lying continuum states of the Borromean 6 He nucleus, and study the dependence of the energy spectrum on the resolution scale of the interaction. We show that 6 He small binding energy and extended radii compatible with experiment can be obtained simultaneously, without resorting to extrapolations. Here, we also find that a significant portion of the ground-state energy and the narrow width of the first 2 + resonance stem from many-body correlations that can be interpreted as core-excitation effects.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Dual-Emitting Dot-in-Bulk CdSe/CdS Nanocrystals with Highly Emissive Core- and Shell-Based Trions Sharing the Same Resident Electron
Colloidal CdSe nanocrystals (NCs) overcoated with an ultrathick CdS shell, also known as dot-in-bulk (DiB) structures, can support two types of excitons, one of which is core-localized and the other, shell-localized. In the case of weak “sub-single-exciton” pumping, emission alternates between the core- and shell-related channels, which leads to two-color light. This property makes these structures uniquely suited for a variety of photonic applications as well as ideal model systems for realizing complex excitonic quasi-particles that do not occur in conventional core/shell NCs. Furthermore, we show that the DiB design can enable an unusual regime in which the same long-lived resident electron can endow trionlike characteristics to either of the two excitons of the DiB NC (core- or shell-based). These two spectrally distinct trion states are apparent in the measured photoluminescence (PL) and spin dynamics of core and shell excitons conducted over a wide range of temperatures and applied magnetic fields. Low-temperature PL measurements indicate that core- and shell-based trions are characterized by a nearly ideal (~100%) emission quantum yield, suggesting the strong suppression of Auger recombination for both types of excitations. Polarization-resolved PL experiments in magnetic fields of up to 60 T reveal that the core- and the shell-localized trions exhibit remarkably similar spin dynamics, which in both cases are controlled by spin-flip processes involving a heavy hole.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Azimuthal-spin-wave-mode-driven vortex-core reversals
We studied, by micromagnetic numerical calculations, asymmetric vortex-core reversals driven by the m = −1 and m = +1 azimuthal spin-wave modes' excitations in soft magnetic circular nano-disks. We addressed the similarities and differences between the asymmetric core reversals in terms of the temporal evolutions of the correlated core-motion speed, locally concentrated perpendicular gyrofield, and magnetization dip near the original vortex core. The criterion for the core reversals was found to be the magnetization dip that must reach the out-of-plane magnetization component, m{sub z} = −p, with the initial polarization p, where p = +1 (−1) for the upward (downward) core magnetization. The core-motion speed and the associated perpendicular gyrofield, variable and controllable with static perpendicular field, H{sub z}, applied perpendicularly to the disk plane, must reach their threshold values to meet the ultimate core-reversal criterion. Also, we determined the H{sub z} strength and direction dependence of the core-switching time and threshold exciting field strength required for the core reversals, whose parameters are essential in the application aspect. This work offers deeper insights into the azimuthal spin-wave-driven core-reversal dynamics as well as an efficient means of controlling the azimuthal-modes-driven core reversals.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
C HIMERA : A Massively Parallel Code for Core-collapse Supernova Simulations
Herein we provide a detailed description of the C HIMERA code, a code developed to model core collapse supernovae (CCSNe) in multiple spatial dimensions. The CCSN explosion mechanism remains the subject of intense research. Progress to date demonstrates that it involves a complex interplay of neutrino production, transport, and interaction in the stellar core, three-dimensional stellar core fluid dynamics and its associated instabilities, nuclear burning, and the fundamental physics of the neutrino–stellar core weak interactions and the equations of state of all stellar core constituents—particularly, the nuclear equation of state associated with core nucleons, both free and bound in nuclei. C HIMERA , by incorporating detailed neutrino transport, realistic neutrino–matter interactions, three-dimensional hydrodynamics, realistic nuclear, leptonic, and photonic equations of state, and a nuclear reaction network, along with other refinements, can be used to study the role of neutrino radiation, hydrodynamic instabilities, and a variety of input physics in the explosion mechanism itself. It can also be used to compute observables such as neutrino signatures, gravitational radiation, and the products of nucleosynthesis associated with CCSNe. The code contains modules for neutrino transport, multidimensional compressible hydrodynamics, nuclear reactions, a variety of neutrino interactions, equations of state, and modules to provide data for post-processing observables such as the products of nucleosynthesis, and gravitational radiation. C HIMERA is an evolving code, being updated periodically with improved input physics and numerical refinements. We detail here the current version of the code, from which future improvements will stem, which can in turn be described as needed in future publications.
79 ASTRONOMY AND ASTROPHYSICS↗
The organized nature of a turbulent trailing vortex
The turbulence structure of a trailing vortex produced at the juncture of a flow aligned cylinder and a pair of oppositely loaded airfoils is analyzed. The freestream turbulence intensity in this study varies from 0.32 to 1.48 percent, the vortex Reynold number varies from 15000 to 25000, and the Rossby number varies from 0.65 to 0.81. Within this parameter range, it is shown that the screens, but not the freestream turbulence level, are able to produce significant variations in the turbulence structure of the vortex, and that the turbulent structure is determined by the Rossby number and not the vortex Reynolds number. It is noted that the core is dynamic and an organized exchange of momentum takes place between the outer flow and the core region of the vortex. The vortex structure in the trailing vortex having the lowest Rossby number is considered.
Bandyopadhyay, Promode R.↗
Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing
Understanding emergent phenomena of fluids under physical confinement requires the development of advanced tools for rapid and accurate simulation of their physiochemical properties. Simulating liquid molecules commensurate in size with the nanoscale enclosures that confine them is a key challenge. In this work, we demonstrate an accelerated molecular dynamics simulation technique that combines soft-core potentials (SCP) and simulated annealing (SA) to analyze confined liquids. This integrated SCP/SA method relies on a new spliced soft-core potential (SSCP), which enables tunable accuracy with respect to the target hard-core potential (HCP). SCP/SA enables the packing of enclosures with bulk material in a controlled, thermodynamically consistent manner. The enhanced SSCP accuracy is a critical feature of SCP/SA, enabling a smooth transition between the SCP and the HCP at a desired SCP hardness. We applied SCP/SA to the problem of filling a carbon nanotube (CNT) in periodic boundary conditions with a popular ionic liquid (IL), 1- butyl-3-methylimidazolium hexafluorophosphate $[\text{BMIM}^+][\text{PF}^–_6]$. We performed a series of triplicate simulations on systems with varying CNT diameter and charge to demonstrate SCP/SA’s versatility. Beyond this IL/CNT system, the SCP/SA simulation framework has a broad range of potential applications, not limited to nanoscale enclosures and interfaces, including both solid-state and biological systems.
36 MATERIALS SCIENCE↗