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1. Pressure drop measurements over anisotropic porous substrates in channel flow

   https://doi.org/10.1007/s00348-024-03873-2  

   Vijay, Shilpa; Luhar, Mitul (September 2024, Experiments in Fluids)

   AbstractPrevious theoretical and simulation results indicate that anisotropic porous materials have the potential to reduce turbulent skin friction in wall-bounded flows. This study experimentally investigates the influence of anisotropy on the drag response of porous substrates. A family of anisotropic periodic lattices was manufactured using 3D printing. Rod spacing in different directions was varied systematically to achieve different ratios of streamwise, wall-normal, and spanwise bulk permeabilities ($$\kappa _{xx}$$ ${\kappa }_{\mathrm{xx}}$,$$\kappa _{yy}$$ ${\kappa }_{\mathrm{yy}}$, and$$\kappa _{zz}$$ ${\kappa }_{\mathrm{zz}}$). The 3D printed materials were flush-mounted in a benchtop water channel. Pressure drop measurements were taken in the fully developed region of the flow to systematically characterize drag for materials with anisotropy ratios$$\frac{\kappa _{xx}}{\kappa _{yy}} \in [0.035,28.6]$$ $\frac{{\kappa }_{\mathrm{xx}}}{{\kappa }_{\mathrm{yy}}}\in [0.035,28.6]$. Results show that all materials lead to an increase in drag compared to the reference smooth wall case over the range of bulk Reynolds numbers tested ($$\hbox {Re}_b \in [500,4000]$$ ${\text{Re}}_b\in [500,4000]$). However, the relative increase in drag is lower for streamwise-preferential materials. We estimate that the wall-normal permeability for all tested cases exceeded the threshold identified in previous literature ($$\sqrt{\kappa _{yy}}^+> 0.4$$ ${\sqrt{{\kappa }_{\mathrm{yy}}}}^{+}>0.4$) for the emergence of energetic spanwise rollers similar to Kelvin–Helmholtz vortices, which can increase drag. The results also indicate that porous walls exhibit a departure from laminar behavior at different values for bulk Reynolds numbers depending on the geometry. Graphical abstract 

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2. Exploring Jahn-Teller distortions: a local vibrational mode perspective

   https://doi.org/10.1007/s00894-024-05882-8  

   Quintano, Mateus; Moura, Renaldo T; Kraka, Elfi (April 2024, Journal of Molecular Modeling)

   AbstractThe characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case,$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$/$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$, as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case,$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$/$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$. We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with high symmetry and ACS confirms symmetry breaking, as evidenced by the separation of axial and equatorial group frequencies. As underlined by the Cremer-Kraka criterion for covalent bonding, from$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$to$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$there is an increase in axial covalency whereas the equatorial bonds shift toward electrostatic character. From$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$to$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$we observed an increase in covalency without altering the bond nature. Distinct$$\pi $$ $\pi$back-donation disparity could be confirmed by comparison with the isolated CN$$^-$$ ${}^{-}$system. In summary, our study positions the CNM/ACS protocol as a robust tool for investigating less-explored JT distortions, paving the way for future applications. Graphical abstractThe adiabatic connection scheme relates local to normal modes, with symmetry breaking giving rise to axial and equatorial group local frequencies 

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3. Influence of Wetting on Viscous Fingering Via 2D Lattice Boltzmann Simulations

   https://doi.org/10.1007/s11242-021-01629-8  

   Mora, Peter; Morra, Gabriele; Yuen, Dave A.; Juanes, Ruben (June 2021, Transport in Porous Media)

   Abstract We present simulations of two-phase flow using the Rothman and Keller colour gradient Lattice Boltzmann method to study viscous fingering when a “red fluid” invades a porous model initially filled with a “blue” fluid with different viscosity. We conducted eleven suites of 81 numerical experiments totalling 891 simulations, where each suite had a different random realization of the porous model and spanned viscosity ratios in the range$$M\in [0.01,100]$$ $M\in [0.01,100]$and wetting angles in the range$$\theta _w\in [180^\circ ,0^\circ ]$$ ${\theta }_w\in [{180}^{\circ },0^{\circ }]$to allow us to study the effect of these parameters on the fluid-displacement morphology and saturation at breakthrough (sweep). Although sweep often increased with wettability, this was not always so and the sweep phase space landscape, defined as the difference in saturation at a given wetting angle relative to saturation for the non-wetting case, had hills, ridges and valleys. At low viscosity ratios, flow at breakthrough is localized through narrow fingers that span the model. After breakthrough, the flow field continues to evolve and the saturation continues to increase albeit at a reduced rate, and eventually exceeds 90% for both non-wetting and wetting cases. The existence of a complicated sweep phase space at breakthrough, and continued post-breakthrough evolution suggests the hydrodynamics and sweep is a complicated function of wetting angle, viscosity ratio and time, which has major potential implications to Enhanced Oil Recovery by water flooding, and hence, on estimates of global oil reserves. Validation of these results via experiments is required to ensure they translate to field studies. 

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4. Electron-impact excitation of the 5$$\varvec{^2\textbf{S}_{1/2} \rightarrow 5^2\textbf{P}_{1/2}}$$ and 5$$\varvec{^2\textbf{P}_{3/2}}$$ transitions in rubidium by 40 eV electrons: theory and experiment

   https://doi.org/10.1140/epjd/s10053-022-00413-7  

   Hamilton, K. R.; Zatsarinny, O.; Bartschat, K.; Predojević, B.; Šević, D.; Marinković, B. P.; Brunger, M. J. (May 2022, The European Physical Journal D)

   AbstractWe report on a series of detailed Breit-Pauli and Dirac B-spline R-matrix (DBSR) differential cross section (DCS) calculations for excitation of the$$5\,^2\textrm{S}_{1/2} \rightarrow 5\,^2\textrm{P}_{1/2}$$ $5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{1/2}$and$$5\,^2\textrm{S}_{1/2}\rightarrow 5\,^2\textrm{P}_{3/2}$$ $5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{3/2}$states in rubidium by 40 eV incident electrons. The early BP computations shown here were carried out with both 5 states and 12 states, while the DBSR models coupled 150 and 325 states, respectively. We also report corresponding results from a limited set of DCS measurements on the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$ $5{}^2{\text{P}}_{1/2,3/2}$states, with the experimental data being restricted to the scattered electron angular range 2–$$10^\circ $$ ${10}^{\circ }$. Typically, good agreement is found between our calculated and measured DCS for excitation of the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$ $5{}^2{\text{P}}_{1/2,3/2}$states, with best accord being found between the DBSR predictions and the measured data. The present theoretical and experimental results are also compared with predictions from earlier 40 eV calculations using the nonrelativistic Distorted-Wave Born Approximation and a Relativistic Distorted-Wave model. Graphic abstract 

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5. Positron pair interactions in a nearly free-electron metal

   https://doi.org/10.1140/epjd/s10053-022-00406-6  

   Mills, Jr., Allen Paine; Fuentes-Garcia, Melina (June 2022, The European Physical Journal D)

   AbstractThe electric field surrounding a single positron in a metal is screened by an increase in the local electron density which, in the case of nearly free-electron metals (like Al, Na, etc.), has a radial distribution similar to that of the electron in positronium (Ps). In such metals, a singlet pair of positrons would experience an attractive interaction and at low enough electron densities could possibly form a bound state that is held together by exchange and correlation energies, thus forming structures analogous to that of the positronium molecule (Ps$$_2$$ ${}_2$), with binding energies of a few tenths of an eV. Such di-positrons could be prevalent at positron densities of around 10$$^{18}$$ ${}^{18}$cm$$^{-3}$$ ${}^{-3}$and, if so, would be evident from an apparent broadening of the sharp step at the Fermi surface in measurements of the electron momentum distribution by the angular correlation of the 2$$\gamma $$ $\gamma$annihilation radiation. Even if di-positrons are not directly formed in a metal, optical spectroscopy of Ps$$_2$$ ${}_2$formed in vacuum via pairs of positrons simultaneously being emitted from the surface could be applied to the direct measurement of the momentum distribution of Cooper pairs. If they exist, di-positrons in metals would yield interesting information about electron and positron interactions and at very high densities might allow the study of a di-positron Bose–Einstein condensate immersed in an electron gas. Graphic Abstract 

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