Hydrodynamic simulations with the Godunov SPH

We present results based on an implementation of the Godunov Smoothed Particle Hydrodynamics (GSPH), originally developed by Inutsuka (2002), in the GADGET-3 hydrodynamic code. We first review the derivation of the GSPH discretization of the equations of moment and energy conservation, starting from the convolution of these equations with the interpolating kernel. The two most important aspects of the numerical implementation of these equations are (a) the appearance of fluid velocity and pressure obtained from the solution of the Riemann problem between each pair of particles, and (b the absence of an artificial viscosity term. We carry out three different controlled hydrodynamical three-dimensional tests, namely the Sod shock tube, the development of Kelvin-Helmholtz instabilities in a shear flow test, and the "blob" test describing the evolution of a cold cloud moving against a hot wind. The results of our tests confirm and extend in a number of aspects those recently obtained by Cha (2010): (i) GSPH provides a much improved description of contact discontinuities, with respect to SPH, thus avoiding the appearance of spurious pressure forces; (ii) GSPH is able to follow the development of gas-dynamical instabilities, such as the Kevin--Helmholtz and the Rayleigh-Taylor ones; (iii) as a result, GSPH describes the development of curl structures in the shear-flow test and the dissolution of the cold cloud in the "blob" test. We also discuss in detail the effect on the performances of GSPH of changing different aspects of its implementation. The results of our tests demonstrate that GSPH is in fact a highly promising hydrodynamic scheme, also to be coupled to an N-body solver, for astrophysical and cosmological applications. [abridged]Comment: 19 pages, 13 figures, MNRAS accepted, high resolution version can be obtained at http://adlibitum.oats.inaf.it/borgani/html/papers/gsph_hydrosim.pd

Diverse ring-opening reactions of rhodium η4-azaborete complexes

Sequential treatment of [Rh(COE)2Cl]2 (COE = cyclooctene) with PiPr3, alkyne derivatives and tBuN[triple bond, length as m-dash]BMes (Mes = 2,4,6-trimethylphenyl) provided functionalized rhodium η4-1,2-azaborete complexes of the form (η4-azaborete)RhCl(PiPr3). The scope of this reaction was expanded to encompass alkynes with hydrogen, alkyl, aryl, ferrocenyl, alkynyl, azaborinyl and boronate ester substituents. Treatment of these complexes with PMe3 led to insertion of the rhodium atom into the B–C bond of the BNC2 ring, forming 1-rhoda-3,2-azaboroles. Addition of N-heterocyclic carbenes to azaborete complexes led to highly unusual rearrangements to rhodium η2,κ1-allenylborylamino complexes via deprotonation and C–N bond cleavage. Heating and photolysis of an azaborete complex also led to rupture of the C–N bond followed by subsequent rearrangements, yielding an η4-aminoborylallene complex and two isomeric η4-butadiene complexes

Hydrodynamic capabilities of an SPH code incorporating an artificial conductivity term with a gravity-based signal velocity

This paper investigates the hydrodynamic performances of an SPH code incorporating an artificial heat conductivity term in which the adopted signal velocity is applicable when gravity is present. In accordance with previous findings it is shown that the performances of SPH to describe the development of Kelvin-Helmholtz instabilities depend strongly on the consistency of the initial condition set-up and on the leading error in the momentum equation due to incomplete kernel sampling. An error and stability analysis shows that the quartic B-spline kernel (M_5) possesses very good stability properties and we propose its use with a large neighbor number, between ~50 (2D) to ~ 100 (3D), to improve convergence in simulation results without being affected by the so-called clumping instability. SPH simulations of the blob test show that in the regime of strong supersonic flows an appropriate limiting condition, which depends on the Prandtl number, must be imposed on the artificial conductivity SPH coefficients in order to avoid an unphysical amount of heat diffusion. Results from hydrodynamic simulations that include self-gravity show profiles of hydrodynamic variables that are in much better agreement with those produced using mesh-based codes. In particular, the final levels of core entropies in cosmological simulations of galaxy clusters are consistent with those found using AMR codes. Finally, results of the Rayleigh-Taylor instability test demonstrate that in the regime of very subsonic flows the code has still several difficulties in the treatment of hydrodynamic instabilities. These problems being intrinsically due to the way in which in standard SPH gradients are calculated and not to the implementation of the artificial conductivity term.Comment: 26 pages, 15 figures, accepted for publication in A&

A global multinational survey of cefotaxime-resistant coliforms in urban wastewater treatment plants

The World Health Organization Global Action Plan recommends integrated surveillance programs as crucial strategies for monitoring antibiotic resistance. Although several national surveillance programs are in place for clinical and veterinary settings, no such schemes exist for monitoring antibiotic-resistant bacteria in the environment. In this transnational study, we developed, validated, and tested a low-cost surveillance and easy to implement approach to evaluate antibiotic resistance in wastewater treatment plants (WWTPs) by targeting cefotaxime-resistant (CTX-R) coliforms as indicators. The rationale for this approach was: i) coliform quantification methods are internationally accepted as indicators of fecal contamination in recreational waters and are therefore routinely applied in analytical labs; ii) CTX-R coliforms are clinically relevant, associated with extended-spectrum β-lactamases (ESBLs), and are rare in pristine environments. We analyzed 57 WWTPs in 22 countries across Europe, Asia, Africa, Australia, and North America. CTX-R coliforms were ubiquitous in raw sewage and their relative abundance varied significantly (<0.1% to 38.3%), being positively correlated (p < 0.001) with regional atmospheric temperatures. Although most WWTPs removed large proportions of CTX-R coliforms, loads over 10 colony-forming units per mL were occasionally observed in final effluents. We demonstrate that CTX-R coliform monitoring is a feasible and affordable approach to assess wastewater antibiotic resistance status. [Abstract copyright: Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.

Rhodium-Mediated Stoichiometric Synthesis of Mono-, Bi-, and Bis-1,2-Azaborinines: 1-Rhoda-3,2-azaboroles as Reactive Precursors

A series of highly substituted 1,2-azaborinines, including a phenylene-bridged bis-1,2-azaborinine, was synthesized from the reaction of 1,2-azaborete rhodium complexes with variously substituted alkynes. 1-Rhoda-3,2-azaborole complexes, which are accessible by phosphine addition to the corresponding 1,2-azaborete complexes, were also found to be suitable precursors for the synthesis of 1,2-azaborinines and readily reacted with alkynyl-substituted 1,2-azaborinines to generate new regioisomers of bi-1,2-azaborinines, which feature directly connected aromatic rings. Their molecular structures, which can be viewed as boron-nitrogen isosteres of biphenyls, show nearly perpendicular 1,2-azaborinine rings. The new method using rhodacycles instead of 1,2-azaborete complexes as precursors is shown to be more effective, allowing the synthesis of a wider range of 1,2-azaborinines

Rhodium‐Mediated Stoichiometric Synthesis of Mono‐, Bi‐, and Bis‐1,2‐Azaborinines: 1‐Rhoda‐3,2‐azaboroles as Reactive Precursors

A series of highly substituted 1,2-azaborinines, including a phenylene-bridged bis-1,2-azaborinine, was synthesized from the reaction of 1,2-azaborete rhodium complexes with variously substituted alkynes. 1-Rhoda-3,2-azaborole complexes, which are accessible by phosphine addition to the corresponding 1,2-azaborete complexes, were also found to be suitable precursors for the synthesis of 1,2-azaborinines and readily reacted with alkynyl-substituted 1,2-azaborinines to generate new regioisomers of bi-1,2-azaborinines, which feature directly connected aromatic rings. Their molecular structures, which can be viewed as boron-nitrogen isosteres of biphenyls, show nearly perpendicular 1,2-azaborinine rings. The new method using rhodacycles instead of 1,2-azaborete complexes as precursors is shown to be more effective, allowing the synthesis of a wider range of 1,2-azaborinines

Single and Double Hydroboration of B-B Triple Bonds and Conver- gent Routes to a Cationic Tetraborane

A compound with a boron-boron triple bond is shown to undergo stepwise hydroboration reactions with catecholborane to yield an unsymmetrical hydro(boryl)diborene and a 2,3-dihydrotetraborane. Abstraction of H– from the latter compound produces an unusual cationic, planar tetraborane with a hydrogen atom bridging the central B2 moiety. Spectroscopic and crystallographic data and DFT calculations support a ‘protonated diborene’ structure for this compound, which can also be accessed via direct protonation of the corresponding diborene

Synthesis of Boron Analogues of Enamines via Hydroamination of a Boron−Boron Triple Bond

An N-heterocyclic-carbene-stabilized diboryne undergoes rapid, high-yielding and catalyst-free hydroamina- tion reactions with primary amines, yielding 1-amino-2-hydro- diborenes, which can be considered boron analogues of enamines. The electronics of the organic substituent at nitrogen influence the structure and further reactivity of the diborene product. With electron-rich anilines, a second hydroamination can occur at the diborene to generate 1,1-diamino-2,2-dihy- drodiboranes. With isopropylamine, the electronic influence of the alkyl substituent upon the diborene leads to an unprece- dented boron-mediated intramolecular N-dearylation reaction of an N-heterocyclic carbene unit