Calculation of the infrared spectrum and density of the vibrational states of an SiO2 melt by molecular dynamics

The density of the vibrational states of an SiO₂ melt under various PT conditions, the distributions of the Si-O-Si and O-Si-O angles in it, and its IR absorption spectra have been calculated by molecular dynamics with the use of a pairwise additive Born-Mayer potential. A comparison with the experimental data reveals that the ionic approximation selected is capable of basically reproducing the structural and spectroscopic properties of the melt, but the distributions of the bond angles are considerably broader than the experimentally determined distributions, and the absorption band caused by the stretching vibrations is not displayed in the calculated spectrum. The disparities indicated are apparently due to the isotropic nature of the potential of the interparticle interactions.V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Academy of Sciences of the USSR, Moscow. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 467–470, July–August, 1991. Original article submitted October 12, 1990.     

The preparation and X-ray structural study of complexes that catalyze isocyanate cyclotrimerization

A 11-complex of trinitrophenol with benzyldimethylamine (1) and a 111-complex, the product of the interaction of benzyldimethylamine, glycidyl phenyl ether, and phenol (2), have been synthesized and characterized by means of X-ray analysis. Complex1 is a precursor for the catalysts of selective isocyanate cyclotrimerization, while complex2 is one of those catalysts. In the crystal structure complex1 forms H-bonded cationic-anionic aggregates with proton transfer from phenol to the N-atom of the tertiary amine. Complex2 crystallizes as a monohydrate (2a) with a strong H-bond between the quaternary ammonium and phenolic components, and exists in crystals in the form of globular H-bonded dimeric hydrates. Possible pathways of dissociation of complex2a are discussed. The data obtained may be used as a basis for further interpretation of the regularities of cyclotrimerization of isocyanates catalyzed by complexes of this type.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No 1, pp. 92–97, January, 1993.     

Large effect of polydispersity on defect concentrations in colloidal crystals

We compute the equilibrium concentration of stacking faults and point defects in polydisperse hard-sphere crystals. We find that, while the concentration of stacking faults remains similar to that of monodisperse hard-sphere crystals, the concentration of vacancies decreases by about a factor of 2. Most strikingly, the concentration of interstitials in the maximally polydisperse crystal may be some six orders of magnitude larger than in a monodisperse crystal. We show that this dramatic increase in interstitial concentration is due to the increased probability of finding small particles and that the small-particle tail of the particle size distribution is crucial for the interstitial concentration in a colloidal crystal.     

Modification of Non-Hydrolytic Sol-Gel Derived Alumina by Solvent Treatments

The effect of wetting non-hydrolytic derived alumina xerogels with water and organic solvents in the 20–70°C range on the alumina's properties was investigated. Wetting with organic solvents does not affect the alumina. However, contact with water was found to change the sharp crystallization at 800°C to a continuous crystallization starting at 450°C. Water treatment for a day at room temperature (RT) followed by second calcination decreased the surface area by 10%. This decrease in surface area is less pronounced with increasing wetting periods. On the other hand water treatment at 50–70°C followed by a second calcination resulted in a surface area increase of up to 15%. Upon water treatment the total pore volume has decreased from 0.65 (cm³/gr) to 0.48 (cm³/gr) and the average pore size decreased from 6.8 nm to 4.1 nm. The Cl content was found to be uneffected by the water treatment, remaining at 2.5% wt. Wetting with water at elevated temperature (70°C) accelerated the morphological changes, eliminating the crystallization peak at 800°C in one hour. A dissolution-reprecipitation mechanism is suggested to explain the results. In addition, Mass-Spectroscopy of the effluent gas during heat treatment revealed the emission of CO₂ and water upon phase transition into -Al₂O₃, at 1150–1300°C.     

The reaction of propane sultone with cuanosine,adenosine, and related compounds

Propane sultone (3-hydroxypropanesulfonic acid-γ-lactone) which is a monofunctional directacting alkylating carcinogen, has been shown to react irreversibly with DNA from various sources in vitro. It reacts with guanosine in DMSO to yield the N-7 alkyl nucleoside, while reaction with 2′-deoxyguanosine yields the corresponding N-7 alkyl purine. Evidence for the structure of these products and of one formed when adenosine and propane sultone react is presented.     

Quantum-algebras and elliptic algebras

We define a quantum-algebra associated to as an associative algebra depending on two parameters. For special values of the parameters, this algebra becomes the ordinary-algebra of , or theq-deformed classical-algebra algebra of . We construct free field realizations of the quantum-algebra and the screening currents. We also point out some interesting elliptic structures arising in these algebras. In particular, we show that the screening currents satisfy elliptic analogues of the Drinfeld relations in.The research of the second author was partially supported by NSF grant DMS-9501414.     

Isomorphism of two realizations of quantum affine algebraU_q (\widehat{\mathfrak{g}\mathfrak{l}{\text{(}}n{\text{)}}})

We establish an explicit isomorphism between two realizations of the quantum affine algebra given previously by Drinfeld and Reshetikhin-Semenov-Tian-Shansky. Our result can be considered as an affine version of the isomorphism between the Drinfield/Jimbo and the Faddeev-Reshetikhin-Takhtajan constructions of the quantum algebra .