Computing the force distribution on the surface of complex,deforming geometries using vortex methods and Brinkman penalization

The distribution of forces on the surface of complex, deforming geometries is an invaluable output of flow simulations. One particular example of such geometries involves self‐propelled swimmers. Surface forces can provide significant information about the flow field sensed by the swimmers and are difficult to obtain experimentally. At the same time, simulations of flow around complex, deforming shapes can be computationally prohibitive when body‐fitted grids are used. Alternatively, such simulations may use penalization techniques. Penalization methods rely on simple Cartesian grids to discretize the governing equations, which are enhanced by a penalty term to account for the boundary conditions. They have been shown to provide a robust estimation of mean quantities, such as drag and propulsion velocity, but the computation of surface force distribution remains a challenge. We present a method for determining flow‐induced forces on the surface of both rigid and deforming bodies, in simulations using remeshed vortex methods and Brinkman penalization. The pressure field is recovered from the velocity by solving a Poisson's equation using the Green's function approach, augmented with a fast multipole expansion and a tree‐code algorithm. The viscous forces are determined by evaluating the strain‐rate tensor on the surface of deforming bodies, and on a “lifted” surface in simulations involving rigid objects. We present results for benchmark flows demonstrating that we can obtain an accurate distribution of flow‐induced surface forces. The capabilities of our method are demonstrated using simulations of self‐propelled swimmers, where we obtain the pressure and shear distribution on their deforming surfaces.     

A Unified Mechanism for the PhCOCOOH-mediated Photochemical Reactions: Revisiting its Action and Comparison to Known Photoinitiators

Since 2014, we have introduced in literature the use of phenylglyoxylic acid (PhCOCOOH), a small and commercially available organic molecule, as a potent promoter in a variety of photochemical processes. Although PhCOCOOH has a broad scope of photochemical reactions that can promote, the understanding of its mode of action in our early contributions was moderate. Herein, we are restudying and revisiting the mechanism of action of PhCOCOOH in most of these early contributions, providing a unified mechanism of action. Furthermore, the understanding of its action as a photoinitiator opened a new comparison study with known and commercially available photoinitiators.     

Control of three-dimensional wakes using evolution strategies

We investigate three-dimensional cylinder wakes of incompressible fully developed flows at $\mathit{Re}=300$, resulting from control induced by tangential motions of the cylinder surface. The motion of the cylinder surface, in two dimensions, is optimized using evolution strategies, resulting in significant drag reduction and drastic modification of the wake as compared to the uncontrolled flow. The quasi-optimal velocity profile obtained in 2D is modified by spanwise harmonics and applied to 3D flows. The results indicate important differences in the flow physics induced by two and three dimensional control strategies. To cite this article: P. Poncet et al., C. R. Mecanique 333 (2005).     

A novel and easy two-step,microwave-assisted method for the synthesis of halophenyl pyrrolo[2,3-b]quinoxalines via their pyrrolo precursors. Evaluation of their bioactivity

A novel, two-step, facile route for the synthesis of pyrrolo[2,3-b]quinoxalines via 2,3-dioxopyrroles, enhanced by microwave irradiation, is presented. The newly synthesized 2,3-dioxo-5-halophenyl pyrrolo precursors 4a–c as well as the non-aromatized ethyl 2-(4-halophenyl)-1-methyl-2,4-dihydro-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylates 6a–c and the aromatized ethyl 2-(4-halophenyl)-1-methyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylates 7a–c were evaluated for their antioxidant, cytostatic, and antiviral properties. Most of them proved to be potent hydroxyl radical scavengers and inhibited in vitro lipid peroxidation. The compounds showed moderate antiproliferative activity, while 6a inhibited vaccinia virus at an EC₅₀ value of 2 μM, and 4c and 6c inhibited Sindbis virus at EC₅₀ values of 4 μM.     

Adaptive mesh refinement for stochastic reaction–diffusion processes

We present an algorithm for adaptive mesh refinement applied to mesoscopic stochastic simulations of spatially evolving reaction–diffusion processes. The transition rates for the diffusion process are derived on adaptive, locally refined structured meshes. Convergence of the diffusion process is presented and the fluctuations of the stochastic process are verified. Furthermore, a refinement criterion is proposed for the evolution of the adaptive mesh. The method is validated in simulations of reaction–diffusion processes as described by the Fisher–Kolmogorov and Gray–Scott equations.     

A comparison of vortex and pseudo-spectral methods for the simulation of periodic vortical flows at high Reynolds numbers

We present a validation study for the hybrid particle-mesh vortex method against a pseudo-spectral method for the Taylor–Green vortex at Re_Γ = 1600 as well as in the collision of two antiparallel vortex tubes at Re_Γ = 10,000. In this study we present diagnostics such as energy spectra and enstrophy as computed by both methods as well as point-wise comparisons of the vorticity field. Using a fourth order accurate kernel for interpolation between the particles and the mesh, the results of the hybrid vortex method and of the pseudo-spectral method agree well in both flow cases. For the Taylor–Green vortex, the vorticity contours computed by both methods around the time of the energy dissipation peak overlap. The energy spectrum shows that only the smallest length scales in the flow are not captured by the vortex method.In the second flow case, where we compute the collision of two anti-parallel vortex tubes at Reynolds number 10,000, the vortex method results and the pseudo-spectral method results are in very good agreement up to and including the first reconnection of the tubes. The maximum error in the effective viscosity is about 2.5% for the vortex method and about 1% for the pseudo-spectral method. At later times the flows computed with the different methods show the same qualitative features, but the quantitative agreement on vortical structures is lost.     

Zirconium-catalyzed carboalumination of α-olefins and chain growth of aluminum alkyls: kinetics and mechanism

A mechanism based on Michaelis-Menten kinetics with competitive inhibition is proposed for both the Zr-catalyzed carboalumination of α-olefins and the Zr-catalyzed chain growth of aluminum alkyls from ethylene. AlMe(3) binds to the active catalyst in a rapidly maintained equilibrium to form a Zr/Al heterobimetallic, which inhibits polymerization and transfers chains from Zr to Al. The kinetics of both carboalumination and chain growth have been studied when catalyzed by [(EBI)Zr(μ-Me)(2)AlMe(2)][B(C(6)F(5))(4)]. In accord with the proposed mechanism, both reactions are first-order in [olefin] and [catalyst] and inverse first-order in [AlR(3)]. The position of the equilibria between various Zr/Al heterobimetallics and the corresponding zirconium methyl cations has been quantified by use of a Dixon plot, yielding K = 1.1(3) × 10(-4) M, 4.7(5) × 10(-4) M, and 7.6(7) × 10(-4) M at 40 °C in benzene for the catalyst species [rac-(EBI)Zr(μ-Me)(2)AlMe(2)][B(C(6)F(5))(4)], [Cp(2)Zr(μ-Me)(2)AlMe(2)][B(C(6)F(5))(4)], and [Me(2)C(Cp)(2)Zr(μ-Me)(2)AlMe(2)][B(C(6)F(5))(4)] respectively. These equilibrium constants are consistent with the solution behavior observed for the [Cp(2)Zr(μ-Me)(2)AlMe(2)][B(C(6)F(5))(4)] system, where all relevant species are observable by (1)H NMR. Alternative mechanisms for the Zr-catalyzed carboalumination of olefins involving singly bridged Zr/Al adducts have been discounted on the basis of kinetics and/or (1)H NMR EXSY experiments.     

Isotopic Traceability (13C and 18O) of Greek Olive Oil

In recent years, isotopic analysis has been proven a valuable tool for the determination of the origin of various materials. In this article, we studied the ¹⁸O and ¹³C isotopic values of 210 olive oil samples that were originated from different regions in Greece in order to verify how these values are affected by the climate regime. We observed that the δ¹⁸O isotopic values range from 19.2 ‰ to 25.2 ‰ and the δ¹³C values range from −32.7 ‰ to −28.3 ‰. These differences between the olive oils’ isotopic values depended on the regional temperature, the meteoric water, and the distance from the sea. Furthermore, we studied the ¹³C isotopic values of biophenolic extracts, and we observed that they have same capability to differentiate the geographic origin. Finally, we compared the isotopic values of Greek olive oils with samples from Italy, and we concluded that there is a great dependence of oxygen isotopes on the climatic characteristics of the different geographical areas.