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Computational mineralogy is fast becoming the most effective and quantitatively accurate method for successfully determining structures, properties and processes at the extreme pressure and temperature conditions that exist within the Earth's deep interior. It is now possible to simulate complex mineral phases using a variety of theoretical computational techniques that probe the microscopic nature of matter at both the atomic and sub-atomic levels. This introductory guide is for geoscientists as well as researchers performing measurements and experiments in a lab, those seeking to identify minerals remotely or in the field, and those seeking specific numerical values of particular physical properties. Written in a user- and property-oriented way, and illustrated with calculation examples for different mineral properties, it explains how property values are produced, how to tell if they are meaningful or not, and how they can be used alongside experimental results to unlock the secrets of the Earth.
Turbulent channel flow controlled by spanwise wall oscillations is studied using direct numerical simulations to improve how spanwise forcing reduces skin-friction drag. Harmonic wall oscillations generate a periodic transverse Stokes layer whose thickness $\delta$ is determined by the forcing period $T$. Although an optimal $T$ that maximises drag reduction is known to exist, its physical significance remains unclear. To elucidate it, we extend the spanwise Stokes layer by augmenting wall oscillation with an additional spanwise body force. In this formulation, $\delta$ and $T$ become decoupled and can be varied independently. The oscillating wall thus appears as a special and suboptimal case of spanwise forcing. Optimal performance is obtained for substantially smaller $T$ and larger $\delta$ than those of the classical Stokes layer. For the conditions examined, with Reynolds number and forcing amplitude held fixed, the maximum drag reduction increases by approximately one third, while the maximum net energy saving improves markedly from $-35\,\%$ to $+16\,\%$. These findings suggest that drag-reduction strategies based on spanwise forcing deserve renewed scrutiny: wall oscillation represents only one possible actuation method, and not necessarily the most effective one.
We numerically investigate the steady and unsteady wakes of three-dimensional permeable disks over Reynolds number ($\textit{Re}$) range 100–300 and Darcy number ($Da$) range $10^{-9}$–$10^{-3}$. For disks with low permeability ($Da\le 8\times 10^{-5}$), the dynamical transition route is the same as that of impervious disks, with the critical $\textit{Re}$ for all bifurcations increasing with decreasing permeability. In contrast, for disks with high permeability ($Da\ge 2\times 10^{-4}$), all unsteady bifurcations are suppressed, and the wake remains in a steady regime throughout the $\textit{Re}$ range considered. Interestingly, at moderate $Da$, permeability gives rise to two previously unreported flow regimes. The first is the ‘SVR breathing’ regime, occurring at $Da\approx 10^{-4}$ and $\textit{Re}\approx 200$, and is attributed to the subharmonic lock-in between two distinct unsteady dynamics: the shedding of hairpin vortices and the low-frequency unsteadiness of the near-wake recirculation regions. The second is the ‘intermittency’ regime, which occurs at $Da\approx 1.5\times 10^{-4}$, $\textit{Re}\approx 200$; the wake alternates irregularly between two periodic modes with orthogonal planes of symmetry. Future work might include verifying whether intermittency arises from the energy competition between two modes, as the vortices lack sufficient energy to sustain stable single-mode harmonic oscillations. These findings demonstrate that permeability can fundamentally alter wake dynamics and introduce new wake structures that do not occur on an impervious disk.
The drag wake of a towed inclined 6 : 1 prolate spheroid in unstratified and stratified ambients is investigated experimentally using stereoscopic particle image velocimetry. Tow speed, stratification strength and inclination angle are varied independently, resulting in a parameter space spanning Reynolds numbers $\textit{Re} = (1.25{-}20) \times 10^3$, Froude numbers $\textit{Fr}= U/\textit{ND} = 2{-}32$ and $\infty$, and inclination angles $\theta = 0^\circ$ and $20^\circ$. Measurements are repeated at each parameter combination to obtain converged wake statistics for $3 \leqslant x/D \leqslant 40$. Unstratified measurements provide a baseline experimental dataset for inclined spheroids that has not previously been reported. In the absence of stratification, inclination generates persistent wake asymmetries and a net vertical impulse that deflects the wake trajectory. Although inclined configurations exhibit larger initial wake heights than axisymmetric cases, the early wake evolution collapses when scaled by an effective body diameter, indicating that this increase is geometric in origin. Regular vertical velocity protrusions are observed in inclined wakes, with a characteristic spacing that depends on Reynolds number but shows no measurable dependence on Froude number. At sufficiently low Froude number, buoyancy influences the near-body flow, and modifies the wake trajectory and streamwise velocity profiles. For $\textit{Re} = 5000$, wake heights for both axisymmetric and inclined configurations collapse across stratification strengths when scaled by an effective diameter. In this regime, the wake trajectory exhibits oscillations with period $2\pi /N$, in agreement with previously reported stratified wake dynamics.
The interaction between acoustic waves and turbulent grazing flow over an acoustic liner is investigated using lattice-Boltzmann very-large-eddy simulations. A single-degree-of-freedom liner with 11 streamwise-aligned cavities is studied in a grazing flow impedance tube. The conditions replicate reference experiments from the Federal University of Santa Catarina. The influence of grazing flow (with a centreline Mach number of 0.32), acoustic wave amplitude, frequency and propagation direction relative to the mean flow is analysed. Impedance is computed using both direct (i.e. the in situ method) and model-fitting inference (i.e. the mode-matching) methods. The former reveals strong spatial variations; however, averaged values throughout the sample show minimal differences between upstream- and downstream-propagating waves, in contrast to what is obtained with the latter method. Flow analyses reveal that the orifices displace the flow away from the face sheet, with this effect amplified by acoustic waves and dependent on the wave propagation direction. Consequently, the boundary layer displacement thickness ($\delta ^*$) increases along the streamwise direction compared with a smooth wall and exhibits localised humps downstream of each orifice. The growth of $\delta ^*$ alters the flow dynamics within the orifices by weakening the shear layer at downstream positions. This influences the acoustic-induced mass flow rate through the orifices at equal sound pressure level, suggesting that acoustic energy is dissipated differently along the liner. The asymmetry of the flow field experienced by the acoustic wave, depending on its propagation direction, highlights the need to consider a spatially evolving turbulent flow when studying the acoustic–flow interaction and measuring impedance.
We investigate the influence of side-wall wetting on the linear stability of falling liquid films confined in the spanwise direction. A biglobal stability framework is developed, capturing inertia, viscosity, gravity, capillarity and geometric confinement. The base flow exhibits a curved meniscus and a streamwise velocity overshoot near the side walls. Linear stability analysis based on the Navier–Stokes equations is performed in two limiting regimes. In confined channels, where spanwise confinement stabilises moderate-wavenumber perturbations via side-wall boundary layers, wetting weakens this stabilisation; as the contact angle decreases, the neutral curves shift towards the unconfined one-dimensional limit, thus wetting acts as a relative destabilising mechanism. In contrast, in weakly confined channels where side-wall boundary layers do not provide confinement-induced stabilisation, wetting produces a net long-wave stabilisation ($k \rightarrow 0$), significantly increasing the critical Reynolds number. This effect strengthens as the contact angle decreases, indicating a competition between destabilising inertia and stabilising wetting-induced capillary forces. The predicted long-wave stabilisation effect is compared quantitatively with available experimental measurements, showing consistent trends and comparable magnitudes within the accessible parameter range. Perturbation eigenmode structures show that, in confined channels, the relative destabilisation is associated with near-wall vortical structures induced by the meniscus elevation and velocity overshoot, which reduce effective viscous damping. In contrast, in weakly confined channels, stabilisation is consistent with interface tensioning through strong anchoring of the perturbations at the side walls.
Attached cavitation is likely the most common form of developed hydrodynamic cavitation, yet the reason for its dominance remains unclear. From the experimental side, a natural approach is to seed controllable nuclei and observe their evolution. We propose a laser-based on-demand nucleation method that generates micro- and nanobubbles as nuclei in Venturi flows, enabling unprecedented spatio-temporal control of hydrodynamic cavitation inception. For single-bubble cases, we find that attached cavitation occurs when the bubble surface enters the boundary layer of the channel where the pressure is below the vapour pressure. Based on it, we construct a phase diagram of cavitation regimes as a function of cavitation number and non-dimensional wall distance. Extending to multiple bubbles, assuming a random spatial distribution of nuclei within the laser-illuminated region, we develop a simple model to estimate the probability of attached cavitation. Results show that, at typical cavitation numbers, only a few bubbles suffice for attached cavitation to occur with nearly 100 % probability. Our finding provides new insights into why nuclei in hydrodynamic processes tend to develop into attached cavitation.
Bubble pairs are effective modulators of liquid jets. We investigate the jetting of an air bubble driven by a laser-induced cavitation bubble using high-speed imaging, compressible volume-of-fluid (VoF) simulations and theoretical analysis. Three distinct jet types emerge, depending on the stand-off distance $\gamma$ and size ratio $\eta$ between the bubbles. Jet formation proceeds through two stages: an initial shock-induced acceleration followed by flow focusing on the concave liquid–air interface. We derive scaling relations, $V_0=1.1 p_0R_0/(\rho cR_l)((\gamma (1+\eta )-1)/\eta )^{-1.6}$ for the shock-driven stage and $V_m={}(1+(0.8-0.5\gamma )\eta ^{0.75})V_0$ for the flow focusing stage in the strong jet regime, both of which agree closely with experimental and numerical measurements. Here, $V_0$ and $V_m$ denote the velocity increments associated with shock-wave-induced acceleration and flow focusing stages, respectively. The variables $p_0$, $R_0$, $\rho$, $c$ and $R_l$ represent the initial pressure and radius of the cavitation bubble, the fluid density, the speed of sound in the liquid and the maximum volume-equivalent radius of the cavitation bubble, respectively. A $(\eta ,\gamma )$ phase diagram delineates the weak, strong and explosive jets, with regime boundaries accurately captured by the theoretically derived transitions.
As of mid-2026, 11 objects have been discovered prior to impacting the Earth, with warning times between 2 - 20 hours. Using real metre-sized Earth impactors from the last decade, we ask the question: “If the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) had been operating over the last decade, how many imminent impactors would it have observed and discovered pre-impact, and how early would these discoveries have been?”We use the LSST Solar System Survey Simulator Sorcha and a population of real fireballs observed by orbital sensors over the last decade to investigate which events would have been observed pre-impact. We find that the LSST would have observed 30 (13.9%) of the 216 simulated objects, with most objects receiving 2 - 4 observations. Using the default linking algorithm, only two (0.9%) of these objects would have been ‘discovered’ pre-impact. Using a modified linking algorithm better suited to fast moving objects, this increases to eight (3.7%). Based on this, we predict that the LSST will discover 8 ± 2 imminent impactors over its nominal 10 year survey, at the low end of previous estimations. However, we predict these objects to be discovered ∼4 days pre-impact, substantially earlier than the current average. This will bring significant opportunities for telescopic follow-up, targeted fireball observations, planetary defence planning, and public engagement. There is also significant potential for precovery for impactors observed by the LSST but discovered by other surveys, instantly lengthening observation arcs and thereby reducing the orbital and impact location uncertainties. In some cases, these observations may also enable the linkage of telescopic observations with observed fireballs post-impact, providing valuable pre-impact astrometric and photometric data. This has significant implications for both asteroid research and planetary defence.
This chapter provides a comprehensive introduction to theory for full quantum effects and its associated numerical methods for simulations of the realistic condensed matter systems. The discussion is organized into several areas: simulations of nuclear quantum effects (NQEs), nonadiabatic effects (NAEs), the combination of these two effects, and electron–phonon coupling. For NQEs, the basic physical picture and concept of path-integral methods is introduced, as well as numerically the most commonly used first-principles path-integral molecular dynamics and path-integral Monte Carlo methods. The calculation of NQEs on statistical and dynamical properties are introduced, and specific methods (i.e., centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD) methods) are explained with discussions on their advantages and disadvantages. Then, this chapter delves into a hot topic – using first principle to calculate electron–phonon coupling with expressions based on second quantization. Some theories of both perturbative and non-perturbative treatments of electron–phonon coupling, such as the finite-difference method, the supercell-averaging method, and the effective-action theory, are explained. For simulations of NAEs, this chapter focuses on theories of potential energy surface-hopping method, Ehrenfest dynamics methods, and mixed quantum–classical dynamics methods. Joint study of NQEs and NAEs is still in its infancy, and several dynamical theories are introduced, such as the mean-field ring-polymer molecular dynamics (MF-RPMD) method. Nonadiabatic reaction rate theory is introduced. Finally, this chapter provides some perspectives on full quantum theory, listing specific aspects needed to be addressed, such as the exchange interactions between fermionic nuclei, NQEs calculations for dynamic properties, and some recent efforts for simulations of the NAEs.
Chapter 4 presents a number of examples of the applications of the synergistically unified method to compute the single-scattering properties of ice crystals and dust aerosols and the relevant downstream applications to remote sensing and climate modeling. We first discuss the refractive indices of ice and mineral compositions of dust and the particle size distribution required for computing the bulk optical properties of a polydisperse medium. Then, we present the bulk optical property models associated with ice clouds and dust aerosols and show the comparison of the linear polarization properties of the optical property models with satellite observations. We also discuss the optical properties of surface snow using the present light-scattering computational capabilities. In the case of ice clouds, we also show the optical properties of specifically oriented ice crystals. We then introduce three satellite remote sensing techniques for ice clouds and demonstrate the constraints in terms of spectral consistency and passive-active remote sensing in retrieving ice cloud optical thickness to evaluate the adequacy of an ice cloud optical property model. The remaining portion of this chapter is devoted to the application of the optical properties of ice crystals to climate modeling. In addition, we also discuss the importance of ice cloud long-wave scattering in climate studies.
This chapter reviews specific studies to demonstrate the advantages of refined, diverse, and synergistic ways in which device performance may be controlled through full quantum effects. These devices include: two-dimensional material (e.g., graphene, monolayer hexagonal boron nitride) for hydrogen isotope separation, ultra-sensitive quantum tunneling devices for detection, single-photon emitters, nano-cavities, high-efficiency solid-state neutron detectors, ferroelectric functional devices, and low-dimensional semiconductor devices. Nuclear quantum effect is shown to: enlarge hydrogen conductivity, enabling efficient isotope separation based on conductivity difference; engineering material with desired bandgap, facilitating the highly accurate control of quantum tunneling as well as photon absorption and emission; profoundly influence spontaneous ferroelectric polarization, dielectric constant, and polarization switching temperature, assisting functional ferroelectric devices; significantly alter electronic structure, particularly in 2D semiconductor due to spatial confinement of electron. On the other hand, studying nonadiabatic dynamics of electron–phonon coupling and photocarriers can introduce new device design parameters which achieves ultra-sensitive operation, such as chirality selectivity. From these explorations it is evident that full quantum effects not only help us discover new physical and chemical phenomena in condensed matter systems but also offer opportunities to explore novel functional materials.
In this study, we develop a super-resolution (SR) model for homogeneous isotropic turbulence (HIT) inspired by the recently proposed low-inference-cost ResShift diffusion model. The training data are obtained from direct numerical simulation of two three-dimensional HIT cases with varying grid resolutions and Reynolds numbers ($ \textit{Re}_\lambda = 94$ and 173) to increase the model’s generalisability. The model is trained on two-dimensional snapshots rather than full three-dimensional fields, as training and inference on three-dimensional data would increase the computational cost significantly. Both the data from the whole domain and the data from a quarter of the domain are considered in the dataset to increase the diversity and quantity of training samples. This strategy also helps the model learn more localised flow structures and reduces dependence on global domain-specific patterns. The model is trained using single snapshots of velocity components for three upsampling factors of 4, 8 and 16. To assess the generalisability of the trained model, it is tested for flows under conditions different from those of the training data. Additionally, the high-resolution reconstruction of flow fields from low-resolution turbulent boundary layer data is performed to evaluate the model’s performance in anisotropic turbulence. The results show that the diffusion model presented in this study performs well in predicting the velocity field even for high upsampling factors, and unlike bicubic interpolation, convolutional neural network (CNN)- and U-Net-based models, it does not generate a visually blurry flow field when applied to high upsampling factors. It also outperforms bicubic interpolation, CNN- and U-Net-based models, as well as the traditional conditional denoising diffusion probabilistic model designed for SR, in predicting flow statistics. The model effectively extracts flow features, generates flow structures of varying sizes and shows strong performance in predicting vorticity. It also reproduces the energy spectrum at high wavenumbers with reasonable accuracy, indicating the recovery of small-scale structures often lost in coarse data. This capability is valuable for subgrid-scale stress estimation and helps improve the physical fidelity of large eddy simulation frameworks.
This chapter presents commonly used experimental methods and external-field platforms for studying full quantum effects on the physical and chemical properties of condensed matter systems. The goal is to extract the information of nuclear quantum state from the experimentally measured signal, which requires immense care from experimental design to data analysis. The experimental techniques include nuclear magnetic resonance, neutron scattering, X-ray scattering, optical spectroscopy, photoemission spectroscopy, electron scattering, and scanning probe technology. The extreme conditions produced by the external-field platforms of big research facilities include extremely low temperatures, ultra-high pressures, high magnetic fields, and ultra-fast, ultra-intense light fields, as well as synergetic combinations of these. For technical approach, the chapter focuses on ways to overcome the measurement limits to manifest full quantum effects. It introduces basic principle of each technique for detection of nuclei information, and explain specific literature work that captures full quantum effects, like nuclear magnetic resonance spectrum of hydrogen bond tunneling splitting in ice. Regarding external-field platforms, it focuses on how to realize the extreme external conditions, altering or even creating novel electronic/nuclear quantum states. Finally, the chapter concludes with a discussion on the outlook for future development of experimental techniques for the study of full quantum effects. It discusses shortcomings of current techniques for high spatial resolution, and proposes an integration of traditional microscopy and spectroscopy, and a combination of conventional detection methods with ultrafast laser technology, especially attosecond laser for probing electron dynamics.
This chapter introduces full quantum effects in materials and processes used to address today’s energy challenges. It begins with an introduction of energy in the universe, highlighting the importance of quantum tunneling in nuclei fusion of stars and isotope decay in the planet’s geological activity and geothermal energy. Then, it zooms into the next-generation hydrogen energy that requires hydrogen production, storage, and utilization. In terms of fundamental studies, the chapter introduces full quantum research of the adsorption and diffusion of hydrogen atoms on carbon and metal surfaces, the production and diffusion of hydrogen gas, the physical properties of dense hydrogen utilized in aerospace energy, and surface catalysis. Numerous research studies reveal the importance of full quantum effects in hydrogen energy utilization, such as zero-point energy, quantum tunneling, and quantum fluctuation in hydrogen diffusion, absorbance stability, vibrational anharmonicity, as well as thermal and electrical conductivity, etc. Finally, the chapter introduces important full quantum properties in various energy systems, such as nuclear quantum vibration in solar energy conversion, hydrogen transport in fuel cells, and ion transport in ion cells. It explains how full quantum effects can assist: (1) manipulation of the crystallinity of the material to enhance the solar cell efficiency of organic semiconductors; (2) understanding the interactions among protons, exchange membranes, and reaction potentials critical for fuel cell technology; (3) optimization of ion transport and improvement of energy safety.