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23 Na MAS NMR spectroscopy of the smectite mineral hectorite acquired at temperature from −120 °C to 40 °C shows the presence of complex dynamical processes in the interlayer galleries that depend significantly on their hydration state.
Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. Here, we combined ReaxFF and experiments to investigate the dissolution at the Li 1+ x Al x Ti 2– x (PO 4 ) 3 -water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.
For reaching high-performance of electrode materials, it is generally believed that understanding the structure evolution and heterogeneous alignment effect is the key. Presently, a very simple and universally applicable self-healing method is investigated to prepare defect-free Prussian blue analogs (PBAs) that reach their theoretical capacity as cathode materials for sodium-ion batteries (SIBs). For direct imaging of the local structure and the dynamic process at the atomic scale, we deliver a fast ion-conductive nickel-based PBA that enables rapid Na + extraction/insertion within 3 minutes and a capacity retention of nearly 100% over 4000 cycles. This guest-ion disordered and quasi-zero-strain nonequilibrium solid–solution reaction mechanism provides an effective guarantee for realizing long-cycle life and high-rate capability electrode materials that operate via reversible two-phase transition reaction. Unconventional materials and mechanisms that enable reversible insertion/extraction of ions in low-cost metal–organic frameworks (MOFs) within minutes have implications for fast-charging devices, grid-scale energy storage applications, material discovery, and tailored modification.
Prussian blue analogues (PBAs) are promising cathode materials for monovalent- and multivalent-ion batteries due to their large framework structures. Nevertheless, the influence of lattice vacancies on their electrochemical performance has not been thoroughly clarified, hindering the further development of PBAs. Here we identify two types of functional vacancies, i.e., structural vacancies (SVs) and incidental vacancies (IVs), in manganese hexacyanoferrate (MnHCF) through synchrotron-based X-ray absorption spectroscopy and density functional theory calculations. Unlike structurally disordered IVs, the introduction of structurally ordered SVs promotes ion transport and reduces the interaction between host ions and the framework, enabling improved cycling and rate performance. The controllable adjustment of SVs in K-rich MnHCF is achieved through a co-reactant method. Furthermore, the partial introduction of SVs in K-rich MnHCF is demonstrated to favor both a milder structural evolution by alleviating the Jahn–Teller distortion of Mn 3+ and a stable dynamic process of interface reaction. As a result, this study unveils the potential importance of incorporating structural vacancies into MnHCF for advanced energy storage applications.
Extensive literature and publications on intermediate band solar cells (IBSCs) are reviewed. A detailed discussion is given on the thermodynamics of solar energy conversion in IBSCs, the device physics, and the carrier dynamics processes with a particular emphasis on the two-step inter-subband absorption/recombination processes that are of paramount importance in a successful implementation high-efficiency IBSC. The experimental solar cell performance is further discussed, which has been recently demonstrated by using highly mismatched alloys and high-density quantum dot arrays and superlattice. IBSCs having widely different structures, materials, and spectral responses are also covered, as is the optimization of device parameters to achieve maximum performance.
The ultrafast terahertz (THz) modulation characteristic during photo-induced insulator-to-metal transition (IMT) of undoped and tungsten (W)-doped VO{sub 2} film was investigated at picoseconds time scale using time-resolved THz spectroscopy. W-doping slows down the photo-induced IMT dynamic processes (both the fast non-thermal process and the slow metallic phase propagation process) in VO{sub 2} film and also reduces the pump fluence threshold of photo-induced IMT in VO{sub 2} film. Along with the observed broadening of phase transition temperature window of IMT in W-doped VO{sub 2}, we conclude that W-doping prevents metallic phase domains from percolation. By further extracting carrier properties from photo-induced THz conductivity at several phase transition times, we found that the electron-electron correlation during IMT is enhanced in W-doped VO{sub 2}.
A spin dynamics approach has been used to study the behavior of the magnetic spins and the electric pseudo-spins in a 1-D composite multiferroic chain with a linear magneto-electric coupling at the interface. The response is investigated with either external magnetic or electric fields driving the system. The spin dynamics is based on the Landau-Lifshitz-Gilbert equation. A Gaussian white noise is later added into the dynamic process to include the thermal effects. The interface requires a closer inspection of the magneto-electric effects. Thus, we construct a 2-D ladder model to describe the behavior of the magnetic spins and the electric pseudo-spins with different magneto-electric couplings.
Direct numerical simulations have been performed to study the Taylor-Couette (TC) flow between two rotating, coaxial cylinders in the presence of a radial temperature gradient. Specifically, the influence of the buoyant force and the outer cylinder rotation on the turbulent TC flow system with the radius ratio η = 0.912 was examined. For the co-rotating TC flows with Re{sub i} (inner cylinder) =1000 and Re{sub o} (outer cylinder) =100, a transition pathway to highly turbulent flows is realized by increasing σ, a parameter signifying the ratio of buoyant to inertial force. This nonlinear flow transition involves four intriguing states that emerge in sequence as chaotic wavy vortex flow for σ = 0, wavy interpenetrating spiral flows for σ = 0.02 and 0.05, intermittent turbulent spirals for σ = 0.1 and 0.2, and turbulent spirals for σ = 0.4. Overall, the fluid motion changes from a centrifugally driven flow regime characterized by large-scale wavy Taylor vortices (TVs) to a buoyancy-dominated flow regime characterized by small-scale turbulent vortices. Commensurate changes in turbulence statistics and heat transfer are seen as a result of the weakening of large-scale TV circulations and enhancement of turbulent motions. Additionally, the influence of variation of the outer cylinder rotation, −500 < Re{sub o} < 500 in presence of buoyancy (σ = 0.1) with Re{sub i} = 1000, has been considered. Specifically, it is demonstrated that this variation strongly influences the azimuthal and axial mean flows with a weaker influence on the fluctuating fluid motions. Of special interest, here are the turbulent dynamics near the outer wall where a marked decrease of turbulence intensity and a sign inversion of the Reynolds stress R{sub rz} are observed for the strongly counter-rotating regimes (Re{sub o} = − 300 and −500). To this end, it has been shown that the underlying flow physics for this drastic modification are associated with the modification of the correlation between the radial and axial fluctuating motions. In turn, the intriguing effects of this modification on the mean axial flow, turbulent statistics, force balance, and dynamic processes such as turbulence production and dissipation are discussed.
Aerodynamic sound generation in shear flows is investigated in the light of the breakthrough in hydrodynamics stability theory in the 1990s, where generic phenomena of non-normal shear flow systems were understood. By applying the thereby emerged short-time/non-modal approach, the sole linear mechanism of wave generation by vortices in shear flows was captured [G. D. Chagelishvili, A. Tevzadze, G. Bodo, and S. S. Moiseev, “Linear mechanism of wave emergence from vortices in smooth shear flows,” Phys. Rev. Lett. 79, 3178-3181 (1997); B. F. Farrell and P. J. Ioannou, “Transient and asymptotic growth of two-dimensional perturbations in viscous compressible shear flow,” Phys. Fluids 12, 3021-3028 (2000); N. A. Bakas, “Mechanism underlying transient growth of planar perturbations in unbounded compressible shear flow,” J. Fluid Mech. 639, 479-507 (2009); and G. Favraud and V. Pagneux, “Superadiabatic evolution of acoustic and vorticity perturbations in Couette flow,” Phys. Rev. E 89, 033012 (2014)]. Its source is the non-normality induced linear mode-coupling, which becomes efficient at moderate Mach numbers that is defined for each perturbation harmonic as the ratio of the shear rate to its characteristic frequency. Based on the results by the non-modal approach, we investigate a two-dimensional homentropic constant shear flow and focus on the dynamical characteristics in the wavenumber plane. This allows to separate from each other the participants of the dynamical processes — vortex and wave modes — and to estimate the efficacy of the process of linear wave-generation. This process is analyzed and visualized on the example of a packet of vortex modes, localized in both, spectral and physical, planes. Further, by employing direct numerical simulations, the wave generation by chaotically distributed vortex modes is analyzed and the involved linear and nonlinear processes are identified. The generated acoustic field is anisotropic in the wavenumber plane, which results in highly directional linear sound radiation, whereas the nonlinearly generated waves are almost omni-directional. As part of this analysis, we compare the effectiveness of the linear and nonlinear mechanisms of wave generation within the range of validity of the rapid distortion theory and show the dominance of the linear aerodynamic sound generation. Finally, topological differences between the linear source term of the acoustic analogy equation and of the anisotropic non-normality induced linear mechanism of wave generation are found.
Simulation work is very important for understanding the formation of self-organized discharge patterns. Previous works have witnessed different models derived from other systems for simulation of discharge pattern, but most of these models are complicated and time-consuming. In this paper, we introduce a convenient phenomenological dynamic model based on the basic dynamic process of glow discharge and the voltage transfer curve (VTC) to study the dielectric barrier glow discharge (DBGD) pattern. VTC is an important characteristic of DBGD, which plots the change of wall voltage after a discharge as a function of the initial total gap voltage. In the modeling, the combined effect of the discharge conditions is included in VTC, and the activation-inhibition effect is expressed by a spatial interaction term. Besides, the model reduces the dimensionality of the system by just considering the integration effect of current flow. All these greatly facilitate the construction of this model. Numerical simulations turn out to be in good accordance with our previous fluid modeling and experimental result.
Dipolar recoupling is an essential part of current solid-state NMR methodology for probing atomic-resolution structure and dynamics in solids and soft matter. Recently described magic-echo amplitude- and phase-modulated cross-polarization heteronuclear recoupling strategy aims at efficient and robust recoupling in the entire range of coupling constants both in rigid and highly dynamic molecules. In the present study, the properties of this recoupling technique are investigated by theoretical analysis, spin-dynamics simulation, and experimentally. The resonance conditions and the efficiency of suppressing the rf field errors are examined and compared to those for other recoupling sequences based on similar principles. The experimental data obtained in a variety of rigid and soft solids illustrate the scope of the method and corroborate the results of analytical and numerical calculations. The technique benefits from the dipolar resolution over a wider range of coupling constants compared to that in other state-of-the-art methods and thus is advantageous in studies of complex solids with a broad range of dynamic processes and molecular mobility degrees.
The transport of intense ion beams is affected by the collective behavior of this kind of multi-particle and multi-species system. The space charge expressed by the generalized perveance dominates the dynamical process of thermalisation, which leads to emittance growth. To prevent changes of intrinsic beam properties and to reduce the intensity dependent focusing forces, space charge compensation seems to be an adequate solution. In the case of positively charged ion beams, electrons produced by residual gas ionization and secondary electrons provide the space charge compensation. The influence of the compensation particles on the beam transport and the local degree of space charge compensation is given by different beam properties as well as the ion beam optics. Especially for highly charged ion beams, space charge compensation in combination with poor vacuum conditions leads to recombination processes and therefore increased beam losses. Strategies for providing a compensation-electron reservoir at very low residual gas pressures will be discussed.
Metallic glasses (MGs) usually exhibit only slow β-relaxation peak, and the signature of the fast dynamic is challenging to be observed experimentally in MGs. We report a general and unusual fast dynamic mode in a series of rare earth based MGs manifested as a distinct fast β′-relaxation peak in addition to slow β-relaxation and α-relaxation peaks. We show that the activation energy of the fast β′-relaxation is about 12RT{sub g} and is equivalent to the activation of localized flow event. The coupling of these dynamic processes as well as their relationship with glass transition and structural heterogeneity is discussed.
In the present experimental work, the behavior of laminar liquid jet in its own vapor as well as supercritical fluid environment is conducted. Also the study of liquid jet injection into nitrogen (N{sub 2}) environment is carried out at supercritical conditions. It is expected that the injected liquid jet would undergo thermodynamic transition to the chamber condition and this would alter the behavior of the injected jet. Moreover at such conditions there is a strong dependence between thermodynamic and fluid dynamic processes. Thus the thermodynamic transition has its effect on the initial instability as well as the breakup nature of the injected liquid jet. In the present study, the interfacial disturbance wavelength, breakup characteristics, and mixing behavior are analysed for the fluoroketone liquid jet that is injected into N{sub 2} environment as well as into its own vapor at subcritical to supercritical conditions. It is observed that at subcritical chamber conditions, the injected liquid jet exhibits classical liquid jet characteristics with Rayleigh breakup at lower Weber number and Taylor breakup at higher Weber number for both N{sub 2} and its own environment. At supercritical chamber conditions with its own environment, the injected liquid jet undergoes sudden thermodynamic transition to chamber conditions and single phase mixing characteristics is observed. However, the supercritical chamber conditions with N{sub 2} as ambient fluid does not have significant effect on the thermodynamic transition of the injected liquid jet.
In this paper, first, steady state of the plasma jet at different operating conditions is investigated through Schlieren photography with and without applying shielding gas. Second, the dynamic process for the plasma impacting on the gas flow field is studied. When the discharge is ignited, reduction in laminar flow occurs. However, when the gas flow rate is too low or too high, this phenomenon is not obvious. What is more, both frequency and voltage have significant impact on the effect of plasma on the gas flow, but the former is more significant. Shielding gas provides a curtain for plasma to propagate further. High speed camera along with Schlieren photography is utilized to study the impact of plasma on the gas flow when plasma is switched on and off. The transition of the gas flow from laminar to turbulent or vice versa happens right after the turbulent front. It is concluded that appearance and propagation of turbulence front is responsible for the transition of the flow state.
For this research, Co films and micron sized disks were grown on top of piezoelectric PMN-PT(011) and Cu/PMN-PT(001) substrates and investigated by the Magneto-Optic Kerr Effect and Photoemission Electron Microscopy. By applying an electric field in the surface normal direction, we find that the strain of the ferroelectric PMN-PT(011) substrate induces an in-plane uniaxial magnetic anisotropy in the Co overlayer. Under specific conditions, the Co magnetic vortex could be switched between clockwise and counter-clockwise circulations. The variations of the Co vortex switching were attributed to the variations of the ferroelectric domains under the Co disks. Lastly, we speculate that the switching of the magnetic vortex circulation is a dynamical process which may involve pulses of appropriate magnitude and duration of the uniaxial magnetic anisotropy delivered to the magnetic vortex.
Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.
The line shape of electronic absorption spectroscopy reflects the information on quantum dynamical processes accompanying the electronic excitation, and its accurate description is an important component for validating theoretical models and assumptions. The present work provides detailed expressions for the absorption line shape of molecular excitons that are valid up to the fourth order of exciton-bath interactions within the quantum master equation approach. These expressions can serve as the basis for developing general and systematic methods to model the line shape for a broad class of molecular exciton systems and environments. For the bath model of linearly coupled harmonic oscillators, more detailed expressions employing the spectral densities of the bath are presented. These expressions are then tested for a linear aggregate of identical chromophores each coupled to the harmonic oscillator bath. Finally, calculation results for a super-Ohmic spectral density with exponential cutoff demonstrate the feasibility of calculations and also offer insights into the utility and difficulty of going beyond the second order approximation.