Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB[subscript 11]H[subscript 12]
Abstract not provided
Dimitrievska, Mirjana↗
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Static and dynamic properties of atomic nuclei with high-resolution potentials
Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Dynamic properties of FeCrMnNi, a high entropy alloy
The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode was brittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys.
36 MATERIALS SCIENCE↗
Dynamic properties of FeCrMnNi, a High Entropy Alloy
The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode wasbrittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys. DOE/NV/03624--1298
36 MATERIALS SCIENCE↗
Diverse Chemo-Dynamical Properties of Nitrogen-Rich Stars Identified from Low-Resolution Spectra
The second generation of stars in the globular clusters (GCs) of the Milky Way (MW) exhibit unusually high N, Na, or Al, compared to typical Galactic halo stars at similar metallicities. The halo field stars enhanced with such elements are believed to have originated in disrupted GCs or escaped from existing GCs. We identify such stars in the metallicity range –3.0 < [Fe/H] < 0.0 from a sample of ~ 36,800 giant stars observed in the Sloan Digital Sky Survey and Large Sky Area Multi-Object Fiber Spectroscopic Telescope survey, and present their dynamical properties. The N-rich population (NRP) and N-normal population (NNP) among our giant sample do not exhibit similarities in either in their metallicity distribution function (MDF) or dynamical properties. We find that, even though the MDF of the NRP looks similar to that of the MW’s GCs in the range of [Fe/H] < –1.0, our analysis of the dynamical properties does not indicate similarities between them in the same metallicity range, implying that the escaped members from existing GCs may account for a small fraction of our N-rich stars, or the orbits of the present GCs have been altered by the dynamical friction of the MW. We also find a significant increase in the fraction of N-rich stars in the halo field in the very metal-poor (VMP; [Fe/H] < –2.0) regime, comprising up to ~ 20% of the fraction of the N-rich stars below [Fe/H] = –2.5, hinting that partially or fully destroyed VMP GCs may have in some degree contributed to the Galactic halo. A more detailed dynamical analysis of the NRP reveals that our sample of N-rich stars do not share a single common origin. Although a substantial fraction of the N-rich stars seem to originate from the GCs formed in situ, more than 60% of them are not associated with those of typical Galactic populations, but probably have extragalactic origins associated with Gaia Sausage/Enceladus, Sequoia, and Sagittarius dwarf galaxies, as well as with presently unrecognized progenitors.
79 ASTRONOMY AND ASTROPHYSICS↗
Structure and dynamical properties of two-dimensional dusty plasmas on one-dimensional periodic substrates
In the presence of the substrate, various structural and dynamical properties of two-dimensional dusty plasma (2DDP) were investigated using Langevin dynamical simulations. This paper reviews a series of results of the structural and dynamical properties of 2DDP modified by one-dimensional periodic substrates (1DPSs) as follows. First, when the depth of the 1DPS increases gradually, it is found that the static structural order of 2DDP along each potential well of the 1DPS increases first, and then decreases gradually. When the width of the 1DPS increases gradually, the particle arrangement in each potential well of the 1DPS changes from one straight row gradually to two rows, including the stable zigzag structure. Second, when there are two rows in each potential well of the 1DPS, the phonon spectra are split into two branches, corresponding to the breathing and sloshing modes, respectively. In addition, due to the pure repulsion between dust particles, from the obtained phonon spectra, the sloshing wave propagates backward at small wave numbers. Third, the calculated mean-square displacement (MSD) shown that, at the intermediate timescale between the initial ballistic and final diffusive motions, the particle motion tends to be more subdiffusive while the depth of the 1DPS increases. While the width of the 1DPS increases gradually, the long-time diffusive motion first increases, then decreases, and finally increases again, exhibiting the oscillation-like diffusion, due to the stable zigzag structure. Finally, when an external direct-current driving force is applied on all particles of 2DDP, three different depinning phases are discovered, which are the pinned, disordered plastic flow, and moving ordered states, respectively, as the driving force increases from zero. In addition, the continuous/discontinuous property of the phase transition between these different depinning states is investigated, showing that the transition property is modulated by the depth of the applied 1DPS
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Dynamical properties of a driven dissipative dimerized $S$ =1/2 chain
We consider the dynamical properties of a gapped quantum spin system coupled to the electric field of a laser, which drives the resonant excitation of specific phonon modes that modulate the magnetic interactions. Here, we deduce the quantum master equations governing the time-evolution of both the lattice and spin sectors, by developing a Lindblad formalism with bath operators providing an explicit description of their respective phonon-mediated damping terms. We investigate the nonequilibrium steady states (NESS) of the spin system established by a continuous driving, delineating parameter regimes in driving frequency, damping, and spin-phonon coupling for the establishment of physically meaningful NESS and their related nontrivial properties. Focusing on the regime of generic weak spin-phonon coupling, we characterize the NESS by their frequency and wave-vector content, explore their transient and relaxation behavior, and discuss the energy flow, the system temperature, and the critical role of the type of bath adopted. Our study lays a foundation for the quantitative modeling of experiments currently being designed to control coherent many-body spin states in quantum magnetic materials.
1-dimensional spin chains↗
Dynamic properties of a polaron coupled to dispersive optical phonons
We study static and dynamic properties of an electron coupled to dispersive quantum optical phonons in the framework of the Holstein model defined on a one-dimensional lattice. Calculations are performed using the Lanczos algorithm based on a highly efficient construction of the variational Hilbert space. Even small phonon dispersion has a profound effect on the low-energy optical response. While the upward phonon dispersion broadens the optical spectra due to single-phonon excitations, the downward dispersion has the opposite effect. With increasing dispersion, a multiphonon excitation (MPE) state becomes the lowest excited state of the system at zero momentum and determines the low-frequency response of the optical conductivity where the threshold for optical absorption moves below the single-phonon frequency. Multiphonon states form a well-defined bandlike feature just above the polaron band as clearly seen in the electron spectral function. Low-energy MPEs should be observable in systems with strong optical phonon dispersion in optical as well as angle-resolved photoemission experiments.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Effects of lattice geometry on the dynamic properties of dipolar-coupled magnetic nanodisk arrays
Here, we have studied the impact of lattice geometry on the dynamic properties of close-spaced arrays of circular nanomagnets, also known as magnonic crystals. To this end, we prepared 2D nanomagnet arrays with both square and hexagonal lattice symmetries (300-nm disk diameter, 400-nm center-to-center distance) and performed broadband ferromagnetic resonance (FMR) measurements. Micromagnetic simulations were used to interpret distinct features of the measured resonance spectra. The FMR bias field was applied along two distinct principal directions for each lattice, and a sample with well-separated, decoupled disks was measured for reference. We found that the interdisk dipolar coupling has a strong impact on the FMR for these 2D magnonic crystals. Distinctly different oscillation modes were found for the individual nanomagnets, dependent on lattice symmetry and direction of the bias field. Moreover, we find that spectral peak splitting from excitation of edge and center modes, as well as the damping, depends on the lattice symmetry and the orientation of the bias field. These findings demonstrate that lattice geometry has a strong influence on the excited spin-wave spectrum and is a relevant design parameter for spintronic devices.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
How the dynamical properties of globular clusters impact their $γ$-ray and X-ray emission
The X-ray and $γ$-ray emission of globular clusters (GCs) is attributed to their large fraction of compact binary systems, especially those with millisecond pulsars (MSPs). We analyse a population of 124 Galactic GCs to investigate how their dynamical properties affect the formation and evolution of compact binary systems and how this can be translated into the clusters’ observed X-ray and γ-ray emission. We use mainly Chandra X-ray Observatory and Fermi Large Area Telescope observations to achieve our goals and start by detecting 39 GCs in γ rays, seven of which are not listed in previous Fermi -LAT catalogs. Additionally, we find that the total number of X-ray sources within a GC and its γ-ray luminosity are linearly correlated with the stellar encounter rate, indicating that compact binary systems are mainly formed via close stellar encounters. We also find an unexpected rise in the number of X-ray sources for GCs with low rates of stellar encounters, suggesting that there is a dynamical threshold where the formation of X-ray sources is dominated by stellar encounters. Furthermore, we use the Heggie-Hills law to find that subsequent stellar encounters in these compact binaries will, on average, make the binaries even harder, with basically no possibility of binary ionization. Finally, we find that all GCs are point-like sources in γ rays, indicating that the MSPs are concentrated in the clusters’ cores, likely due to dynamical friction.
79 ASTRONOMY AND ASTROPHYSICS↗
Dynamical properties of a room temperature ionic liquid: Using molecular dynamics simulations to implement a dynamic ion cage model [plus supplemental information]
The transport behavior of ionic liquids (ILs) is pivotal for a variety of applications, especially when ILs are used as electrolytes. Many aspects of the transport dynamics of ILs remain to be understood. Here, a common ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (BmimNTf 2 ), was studied with molecular dynamics simulations. The results show that BmimNTf 2 displays typical structural relaxation, subdiffusive behavior, and a breakdown of the Stokes-Einstein diffusion relation as in glass-forming liquids. In addition, the simulations show that the translational dynamics, reorientation dynamics, and structural relaxation dynamics are well described by the Vogel-Fulcher-Tammann equation like fragile glass forming liquids. Building on previous work that employed ion cage models, it was found that the diffusion dynamics of the cations and anions were well described by a hopping process random walk where the step time is the ion cage lifetime obtained from the cage correlation function. Detailed analysis of the ion cage structures indicated that the electrostatic potential energy of the ion cage dominates the diffusion dynamics of the caged ion. The ion orientational relaxation dynamics showed that ion reorientation is a necessary step for ion cage restructuring. The dynamic ion cage model description of ion diffusion presented here may have implications for designing ILs to control their transport behavior.
36 MATERIALS SCIENCE↗
Joint Theoretical and Experimental Study of the Electronic, Magnetic, and Lattice Phonon Dynamics Properties of Ca x Fe y O z Compounds Applied to CO 2 Capture
Unleashing energy innovation ensures a resilient and reliable energy supply. There is a critical need for the development of new carbon dioxide (CO 2 ) captors that have improved energy efficiency accompanied by lower capital and operational costs to ensure abundant, affordable, and secure energy. Among solid materials, CaO is a good CO 2 sorbent for capture technology due to its wide availability and low cost. However, CaO also suffers from some disadvantages, such as high calcination temperature, decreasing capability due to sintering, attrition, and reaction with SO x and NO x . In this study, we employed an ab initio thermodynamic approach and experimental measurements to improve its CO 2 capture performance during the cycles. To do so, we explored the electronic, magnetic, and lattice dynamic properties of a series of calcium ferrites (Ca x Fe y O z ) and applied them for CO 2 capture. Our results showed that all of them can thermodynamically react with CO 2 to form CaCO 3 and iron oxides. Compared to pure CaO capturing CO 2 , CaFe 3 O 4 , CaFe 2 O 4 , and Ca 2 Fe 2 O 5 could shift the CO 2 regeneration temperature to a lower range. The experimental measurements showed that CaFeO 2 is a good CO 2 captor with or without the presence of an O 2 presence. The calculated thermodynamic properties of Ca x Fe y O z capturing the CO 2 reactions can be used to find their operational temperature ranges for different CO 2 capture technologies.
CO2 capture↗
Softening by charging: how collective modes of ionic association in concentrated redoxmer/electrolyte solutions define the structural and dynamic properties in different states of charge
Understanding the physical and chemical processes occurring in concentrated electrolyte solutions is required to achieve redox flow batteries with high energy density. Highly concentrated electrolyte solutions are often studied in which collective crowded interactions between molecules and ions become predominant. In this work, experimental and computational methods were used to examine non-aqueous electrolyte solutions in two different states of charge as a function of redoxmer concentration. As the latter increases and the ionic association strengthens, the electric conductivity passes through a maximum and the solution increasingly gels, which is seen through a rapid non-linear increase in viscosity. We establish that the structural rigidity of ionic networks is closely connected with this loss of fluidity and show that charging generally yields softer ionic assemblies with weaker attractive forces and improved dynamical properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Full scale structural, mechanical and dynamical properties of HIV-1 liposomes
Enveloped viruses are enclosed by a lipid membrane inside of which are all of the components necessary for the virus life cycle; viral proteins, the viral genome and metabolites. Viral envelopes are lipid bilayers that adopt morphologies ranging from spheres to tubes. The envelope is derived from the host cell during viral replication. Thus, the composition of the bilayer depends on the complex constitution of lipids from the host-cell’s organelle(s) where assembly and/or budding of the viral particle occurs. Here, molecular dynamics (MD) simulations of authentic, asymmetric HIV-1 liposomes are used to derive a unique level of resolution of its full-scale structure, mechanics and dynamics. Analysis of the structural properties reveal the distribution of thicknesses of the bilayers over the entire liposome as well as its global fluctuations. Moreover, full-scale mechanical analyses are employed to derive the global bending rigidity of HIV-1 liposomes. Finally, dynamical properties of the lipid molecules reveal important relationships between their 3D diffusion, the location of lipid-rafts and the asymmetrical composition of the envelope. Overall, our simulations reveal complex relationships between the rich lipid composition of the HIV-1 liposome and its structural, mechanical and dynamical properties with critical consequences to different stages of HIV-1’s life cycle.
59 BASIC BIOLOGICAL SCIENCES↗
Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation
Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunction with neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science.
36 MATERIALS SCIENCE↗
Dynamic Properties of a Two-Dimensional Dense Electron Gas
The algorithm suggested in [30], which permits to determine dynamic characteristics of strongly coupled one-component plasmas without any data input from simulations or direct experiments, is extended to a partially degenerate two-dimensional electron gas. The approach is based on the classical theory of moments and other exact relations satisfied by the system dielectric function.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Dynamic properties of superconductors: Anderson-Bogoliubov mode and Berry phase in the BCS and BEC regimes
We analyze the evolution of the dynamics of a neutral s-wave superconductor between BCS and BEC regimes. We consider 2d case, when BCS-BEC crossover occurs already at weak coupling as a function of the ratio of the two scales – the Fermi energy E F and the bound state energy for two fermions in a vacuum, E 0 . BCS and BEC limits correspond to E F » E 0 and E F « E 0 , respectively. The chemical potential μ = E F - E 0 changes the sign between the two regimes. We use the effective action approach, derive the leading terms in the expansion of the effective action in the spatial and time derivative of the slowly varying superconducting order parameter Δ(r, τ), and express the action in terms of derivative of the phase Φ(r, τ) of Δ(r, τ) = Δe iΦ(r,τ) . The action contains (∇Φ) 2 and $\dot{Φ}$ 2 terms, which determine the dispersion of collective phase fluctuations, and iπA$\dot{Φ}$ term. For continuous Φ(r, τ), the latter reduces to the contribution from the boundary and does not affect the dynamics. We show that this longwavelength action does not change through BCS-BEC crossover. We apply our approach to a moving vortex, for which Φ is singular at the center of the vortex core, and iπA vort $\dot{Φ}$ term affects vortex dynamics. We find that this term has two contributions. One comes from the states away from the vortex core and has Avort,1 = n/2, where n is the fermion density. The other comes from electronic states inside the vortex core and has A vort,2 = -n 0 /2, where n 0 is the fermion density at the vortex core. This last term comes from the continuous part of the electronic spectrum and has no contribution from discrete levels inside the core; it also does not change if we add impurities. We interpret this term as the contribution to vortex dynamics in the continuum limit, when the spacing between energy levels ω is set to zero, while fermionic lifetime τ can be arbitrary. The total Avort = (n-n 0 )/2 determines the transversal force acting on the vortex core, πA vort $\dot{R}$ × $\hat{z}$, where $\dot{R}$ is the velocity of the vortex core and $\hat{z}$ a unit vector perpendicular to the 2d sample. The difference (n - n 0 )/2 changes through the BEC-BCS crossover as n 0 nearly compensates n in the BCS regime, but vanishes in the BEC regime.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗