Pre-programmed bicomponent porous networks at the solid-liquid interface: the low concentration regime

The control over the formation of a bicomponent porous network was attained by self-assembly at the solid-liquid interface, exploiting triple H-bonds between melamine and bis-uracyl modules.     

Generalized rough approximations in

In this paper we will treat a generalization of inner and outer approximations of fuzzy sets, which we will call -inner and -outer approximations respectively ( being any finite set of rational numbers in [0,1]). In particular we will discuss the case of those fuzzy sets which are definable in the logic by means of step functions from the hypercube [0,1]^k and taking value in an arbitrary (finite) subset of . Then, we will show that if a fuzzy set is definable as truth table of a formula of , then both its -inner and -outer approximation are definable as truth table of formulas of . Finally, we will introduce a generalization of abstract approximation spaces and compare our approach with the notion of fuzzy rough set.     

Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases: Exploring Chalcogen Bonds in Liquid-Phase Chromatography

The chalcogen bond (ChB) is a noncovalent interaction based on electrophilic features of regions of electron charge density depletion (σ-holes) located on bound atoms of group VI. The σ-holes of sulfur and heavy chalcogen atoms (Se, Te) (donors) can interact through their positive electrostatic potential (V) with nucleophilic partners such as lone pairs, π-clouds, and anions (acceptors). In the last few years, promising applications of ChBs in catalysis, crystal engineering, molecular biology, and supramolecular chemistry have been reported. Recently, we explored the high-performance liquid chromatography (HPLC) enantioseparation of fluorinated 3-arylthio-4,4′-bipyridines containing sulfur atoms as ChB donors. Following this study, herein we describe the comparative enantioseparation of three 5,5′-dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on polysaccharide-based chiral stationary phases (CSPs) aiming to understand function and potentialities of selenium σ-holes in the enantiodiscrimination process. The impact of the chalcogen substituent on enantioseparation was explored by using sulfur and non-chalcogen derivatives as reference substances for comparison. Our investigation also focused on the function of the perfluorinated aromatic ring as a π-hole donor recognition site. Thermodynamic quantities associated with the enantioseparation were derived from van’t Hoff plots and local electron charge density of specific molecular regions of the interacting partners were inspected in terms of calculated V. On this basis, by correlating theoretical data and experimental results, the participation of ChBs and π-hole bonds in the enantiodiscrimination process was reasonably confirmed.     

Mott-insulating and glassy phases of polaritons in 1D arrays of coupled cavities

By means of analytical and numerical methods we analyze the phase diagram of polaritons in one-dimensional coupled cavities. We locate the phase boundary, discuss the behavior of the polariton compressibility and visibility fringes across the critical point, and find a nontrivial scaling of the phase boundary as a function of the number of atoms inside each cavity. We also predict the emergence of a polaritonic glassy phase when the number of atoms fluctuates from cavity to cavity.     

Fabrication of Silicon Carbide Nanocrystals by Electrical Discharge and Laser-Induced Processes in Solution

Plasma Chemistry and Plasma Processing - The capabilities of the liquid assisted electrical discharge technique with additional laser irradiation of colloids for the synthesis of SiC nanocrystals...     

Chiral Motifs in Highly Interpenetrated Metal–Organic Frameworks Formed from Achiral Tetrahedral Ligands**

Formation of highly interpenetrated frameworks is demonstrated. An interesting observation is the presence of very large adamantane-shaped cages in a single network, making these crystals new entries in the collection of diamondoid-type metal–organic frameworks (MOFs). The frameworks were constructed by assembling tetrahedral pyridine ligands and copper dichloride. Currently, the networks’ degree of interpenetration is among the highest reported and increases when the size of the ligand is increased. Highly interpenetrated frameworks typically have low surface contact areas. In contrast, in our systems, the voids take up to 63 % of the unit cell volume. The MOFs have chiral features but are formed from achiral components. The chirality is manifested by the coordination chemistry around the metal center, the structure of the helicoidal channels, and the motifs of the individual networks. Channels of both handednesses are present within the unit cells. This phenomenon shapes the walls of the channels, which are composed of 10, 16, or 32 chains correlated with the degree of interpenetration 10-, 16-, and 32-fold, respectively. By changing the distance between the center of the ligand and the coordination moieties, we succeeded in tuning the diameter of the channels. Relatively large channels were formed, having diameters up to 31.0 Å×14.8 Å.     

Seasonal and water column trends of the relative role of nitrate and nitrite as *OH sources in surface waters

Based on literature data of sunlight spectrum, photolysis quantum yields, and absorption spectra, the relative role of nitrite and nitrate as *OH sources in surface waters was assessed, and its dependence on the season and the depth of the water column studied. In the majority of surface water samples (river, lake and seawater) nitrite is expected to play a more important role as *OH source compared to nitrate, in spite of the usually lower [NO2(-)] values. Interestingly, under the hypothesis of a constant ratio of the concentrations of nitrate and nitrite (to be corrected later on for the actual concentration ratio in a given sample), the relative role of nitrite compared to nitrate would be minimum in summer, at noon, in the surface layer of natural waters. Any decrease in the sunlight intensity that can be experienced in the natural environment (different season than summer, water column absorption, time of the day other than the solar noon), with its associated influence on the sunlight spectrum, would increase the relative role of nitrite compared to nitrate.     

Canonical sampling through velocity rescaling

The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent of the thermostat parameter also with regard to the dynamic properties.