Studying the demand-side vis-à-vis the supply-side of urban water systems – case study of Oslo, Norway

<div><p>The research focus of resource consumption and emissions from urban water services has, by and large, been restricted to what comes under the domain of the urban water utilities – the upstream sub-systems of water treatment and supply and the downstream sub-systems of wastewater collection, treatment and disposal. However, the material and energy flows necessitated by activities in the water demand sub-system (households, for instance) are by no means negligible. This paper studies the per-capita material and energy requirements, and the related emissions and life cycle environmental impacts, associated with water consumption in households of the city of Oslo for the year 2009. For example, the per-capita energy consumption in the household consumption phase, at 1.38 MWh per year, is eight times more than the corresponding consumption for the entire water-wastewater utility. All findings, taken together, clearly demonstrate the imperativeness of paying more attention to the demand-side management issues.</p></div

Inclusion complexation of 4,4′-dihydroxybenzophenone and 4-hydroxybenzophenone with α- and β-cyclodextrins

<div><p>The inclusion complexation behaviours of 4,4′-dihydroxybenzophenone (DHBP) and 4-hydroxybenzophenone (HBP) with α-cyclodextrin (α-CD) and β-cyclodextrin (β-CD) were investigated using UV–visible fluorescence, time-resolved fluorescence, molecular modelling, scanning electron microscopy (SEM), FTIR, differential scanning calorimeter, X-ray diffraction, ¹H NMR and molecular modelling techniques. In both molecules, biexponential decay was observed in water, whereas triexponential decay was observed in the CD medium. The DSC thermogram of the DHBP/α-CD and DHBP/β-CD inclusion complex nanomaterials shows the endothermic peak at 60.8, 101.9, 119.6 and 112.8°C. The upfield chemical shift observed for HBP protons reveal that the phenyl ring (without hydroxyl substitution) entered the CD cavity and the hydroxyl group of HBP is exposed outside the CD cavity. The SEM image of DHBP appears as needle-shaped crystals on the micrometre scale, whereas the irregular bar shape was observed for HBP. Transmission electron microscopy images show that both guest molecules formed nano vesicles with α-CD and formed nano rods with β-CD.</p></div

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

Important biological compounds, namely, methyl 3-amino-4-(4-bromophenyl)thiophene-2-carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl)thiophene-2-carboxylate (CPTC), were characterized using complementary techniques of Fourier transform infrared (FT-IR), Raman spectroscopy. Nuclear magnetic resonance spectroscopy (NMR) confirmed the structural features, while Ultra Violet–Visible Spectroscopy was used to investigate the electronic properties of both compounds. The quantum chemical calculations for both compounds were performed using the DFT/B3LYP functional with the 6-311++G(d,p) basis set. This study computes electrostatic potential observation, electron localization function (ELF) assessment, and atoms-in-molecules (AIM) analysis. In the present investigation, the global hardness, chemical softness, electrophilicity, nucleophilicity indices, and dipole moment of both compounds were calculated. In addition, a molecular docking analysis was conducted to determine the binding potential of target molecules with protein tyrosine phosphatase. A 200-ns molecular dynamics (MDs) simulation had been performed to assess the compound’s binding stability.</p