Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017 , 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019 , 58, 5013] of the possible catalytic effect of water vapor on CH₃OH + OH reaction, we report calculations that corroborate the conclusion made by Chao et al. and extend the rate constant evaluation down to 200 K. The rate constants of the CH₃OH + OH reaction catalyzed by a water molecule are computed as functions of temperature and relative humidity using high‐level electronic structure and kinetics calculations. The Wuhan–Minnesota Scaling (WMS) method is used to provide accurate energetics to benchmark a density functional for direct dynamics. Both high‐frequency and low‐frequency anharmonicities are included. Variational and tunneling effects are treated by canonical variational transition state theory with multidimensional small‐curvature tunneling. And, most significantly, we include multistructural effects in the rate constant calculations. Our calculations show that the catalytic effect of water vapor is not observable at 200–400 K.     

Structures and thermodynamic properties of aluminum oxyhalides: a computational study

The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)₂, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D _2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.     

Isolation of water-soluble organic matter from atmospheric aerosol

The development of a solid phase extraction (SPE) method is presented, which is capable of isolating approx. 60% of the water-soluble organic compounds from aerosol samples. The aqueous extracts of the filter samples were acidified then passed through an SPE column. Four silica-based and two polymeric reversed phase columns were tested and similar recoveries of the organic carbon were found. The isolated organic matter was nearly free from inorganic ions, which are major constituents of atmospheric aerosol. This fraction accounted for a major part of the UV absorption above 250 nm and fluorescence activity of the aerosol extract. The precision of the method was tested by performing three parallel sample preparations with Oasis HLB columns. It was found that the relative standard deviation of the carbon content of the isolated organic matter was better than 7%, which indicated the reliability of the method. In the atmospheric aerosol research the newly developed sample preparation method facilitates the physical and chemical characterisation of water-soluble organic compounds without the interference of inorganic constituents.     

Annealing of the β-modification of polypropylene

Expressive memory effect has been proven in the course of the annealing of the β-modification of polypropylene (β-PP). The character of the structural changes taking place in β-PP during annealing strongly depends on the thermal history. In dependence on the thermal history βα or ββ-recrystallization takes place during thermal treatment. In case the annealing starts from the crystallization temperature β-PP is recrystallized into a more perfect structure with higher melting point - similarly to thermodynamically stable modifications. The samples cooled below a certain temperature before subjected to annealing transform partly or fully into the α-modification. The βα-recrystallization tendency prevalent on the effect of recooling can be reduced or eliminated with the aid of stepwise annealing with decreasing temperature steps.     

Detection efficiency and range measurements of alphas and protons in cellulose nitrate

The range, detection efficiency and etching development of alpha tracks were studied in cellulose nitrate. Some other track revelation techniques employing the swelling of latent alpha and proton tracks are discussed.     

Effects of B and P content on structural and magnetic properties of cast iron based amorphous alloys

Mössbauer spectroscopy, DSC and magnetic measurements have been used to study the influence of B and P on structural; magnetic properties and thermal stability of cast iron based alloys. Results reveal that addition of B and P affects appreciably: (1) the crystallization temperature and supercooled liquid region ranging between 690–781 and 53–81 K respectively; (2) the spin texture, disorder and (3) the obtained magnetization parameters. Coercive field values range between 10.09 and 16.37 A/m, with lowest value of 10.09 A/m obtained for Ci_87.82B_12.17. Saturation induction (B _s) values vary between 1.32 and 1.85 T. Highest B _s value of 1.85 T is obtained for the Ci_95.65B_4.32 alloy which is at the edge of glass forming ability, with only 4.32 at.% of boron was added to the cast iron composition. Losses (at 50 Hz and 0.32 kA/m) for the studied samples range between 0.43 and 0.82 W/kg. Lowest losses of 0.43 W/kg was obtained for the Ci_91.3P_4.35B_4.35 alloy. Phosphorous and boron additions, helps in the bulk glass forming ability, suggesting perspective applications of these cheap cast iron based soft magnetic alloys as a substitute of the conventional materials.