Deterministic global derivative-free optimization of black-box problems with bounded Hessian

Obtaining guaranteed lower bounds for problems with unknown algebraic form has been a major challenge in derivative-free optimization. In this work, we pre     

In silico identification and in vitro antiviral validation of potential inhibitors against Chikungunya virus

Journal of Computer-Aided Molecular Design - The Chikungunya virus (CHIKV) has become endemic in the Africa, Asia and Indian subcontinent, with its continuous re-emergence causing a significant...     

Efficient and green catalytic system incorporating new benzimidazolium salts for the Sonogashira cross‐coupling reaction

A number of novel benzimidazole salts were synthesized and their structures were determined using ¹H NMR, ¹³C NMR and infrared spectroscopic techniques and elemental analysis. A catalyst system consisting of Pd(OAc)₂ and copper nanoparticles in the presence of Cs₂CO₃ and incorporating the novel benzimidazole salts in poly(ethylene glycol) solvent significantly improved the yields of Sonogashira reactions between aryl halides and phenylacetylene under microwave irradiation in 10 min.     

Preparation of produced water reference material for analyzing 226Ra by gamma spectrometry

Journal of Radioanalytical and Nuclear Chemistry - Produced water reference material containing high concentration of 226Ra activity was prepared in 2009 and used for ALMERA worldwide proficiency...     

Comparison of Li+‐ion conductivity in linear and crosslinked poly(ethylene oxide)

Polymer electrolytes are of tremendous importance for applications in modern lithium‐ion (Li⁺‐ion) batteries due to their satisfactory ion conductivity, low toxicity, reduced flammability, as well as good mechanical and thermal stability. In this study, the Li⁺‐ion conductivity of well‐defined poly(ethylene oxide) (PEO) networks synthesized via copper(I)‐catalyzed azide–alkyne cycloaddition is investigated by electrochemical impedance spectroscopy after addition of different lithium salts. The ion conductivity of the network electrolytes increases with increasing molar mass of the PEO chains between the junction points which is completely opposite to the behavior of their respective uncrosslinked linear precursors. Obviously, this effect is directly related to the segmental mobility of the PEO chains. Furthermore, the ion conductivity of the network electrolytes under investigation increases also with increasing size of the anion of the added lithium salt due to a weaker anti‐plasticizing effect of the more bulky anions. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 21–28     

Effect of prior austenite grain size on the formation of carbide-free bainite in low-alloy steel

ABSTRACT

Inconsistencies exist in literature regarding the effect of prior austenite grain size (PAGS) on the extent and kinetics of bainite transformation. Attempts have been made in the present work to address these issues in a low-alloy carbide-free bainitic steel using dilatometry, over a range of PAGS. The bainite transformation kinetics in the above-mentioned conditions have been analysed quantitatively using established kinetic model to extract information related to the transformation mechanisms in such conditions. Greater obstruction from grain boundaries in fine-grained austenite restricts sheaves of bainite to develop completely and thereby reduces the volume fraction of bainite in comparison with coarse-grained austenite. Initial nucleation rate of bainite transformation increases with decreasing PAGS due to an increase in the nucleation site density. However, the maximum nucleation rate decreases consistently with decreasing PAGS due to gradual reduction in the autocatalytic factor.     

Higher‐order‐accurate numerical method for temporal stability simulations of Rayleigh‐Bénard‐Poiseuille flows

For Rayleigh‐Bénard‐Poiseuille flows, thermal stratification resulting from a wall‐normal temperature gradient together with an opposing gravitational field can lead to buoyancy‐driven instability. Moreover, for sufficiently large Reynolds numbers, viscosity‐driven instability can occur. Two higher‐order‐accurate methods based on the full and linearized Navier‐Stokes equations were developed for investigating the temporal stability of such flows. The new methods employ a spectral discretization in the homogeneous directions. In the wall‐normal direction, the convective and viscous terms are discretized with fifth‐order‐accurate biased and fourth‐order‐accurate central compact finite differences. A fourth‐order‐accurate explicit Runge‐Kutta method is employed for time integration. To validate the methods, the primary instability was investigated for different combinations of the Reynolds and Rayleigh number. The results from these primary stability investigations are consistent with linear stability theory results from the literature with respect to both the onset of the instability and the dependence of the temporal growth rate on the wave angle. For the cases with buoyancy‐driven instability, strong linear growth is observed for a broad range of spanwise wavenumbers. The largest growth rates are obtained for a wave angle of 90°. For the cases with viscosity‐driven instability, the linear growth rates are lower and the first mode to experience nonlinear growth is a higher harmonic with half the wavelength of the fundamental.     

Effect of Central Metal Ions of Analogous Metal–Organic Frameworks on Adsorption of Organoarsenic Compounds from Water: Plausible Mechanism of Adsorption and Water Purification

The adsorptive removal of organoarsenic compounds such as p‐arsanilic acid (ASA) and roxarsone (ROX) from water using metal–organic frameworks (MOFs) has been investigated for the first time. A MOF, iron benzenetricarboxylate (also called MIL‐100‐Fe) exhibits a much higher adsorption capacity for ASA and ROX than activated carbon, zeolite (HY), goethite, and other MOFs. The adsorption of ASA and ROX over MIL‐100‐Fe is also much more rapid than that over activated carbon. Moreover, the used MIL‐100‐Fe can be recycled by simply washing with acidic ethanol. Therefore, it is determined that a MOF such as MIL‐100‐Fe can be used to remove organoarsenic compounds from contaminated water because of its high adsorption capacity, rapid adsorption, and ready regeneration. Moreover, only one of three analogous MIL‐100 species (MIL‐100‐Fe, rather than MIL‐100‐Al or MIL‐100‐Cr) can effectively remove the organoarsenic compounds. This selective and high adsorption over MIL‐100‐Fe, different from other analogous MIL‐100 species, can be explained (through calculations) by the facile desorption of water from MIL‐100‐Fe as well as the large (absolute value) replacement energy (difference between the adsorption energies of the organoarsenic compounds and water) exhibited by MIL‐100‐Fe. A plausible adsorption/desorption mechanism is proposed based on the surface charge of the MOFs, FTIR results, calculations, and the reactivation results with respect to the solvents used in the experiments.