Global potential energy minima of C60(H2O)n clusters

Likely candidates for the global potential energy minima of C60(H2O)n clusters with n < or = 21 are found using basin-hopping global optimization. The potential energy surfaces are constructed using the TIP4P intermolecular potential for the water molecules, a Lennard-Jones water-fullerene potential, and a water-fullerene polarization potential, which depends on the first few nonvanishing C60 multipole polarizabilities. This combination produces a rather hydrophobic water-fullerene interaction. As a consequence, the water component of the lowest C60(H2O)n minima is quite closely related to low-lying minima of the corresponding TIP4P (H2O)n clusters. In most cases, the geometrical substructure of the water molecules in the C60(H2O)n global minimum coincides with that of the corresponding free water cluster. Exceptions occur when the interaction with C60 induces a change in geometry. This qualitative picture does not change significantly if we use the TIP3P model for the water-water interaction. Structures such as C60@(H2O)60, in which the water molecules surround the C60 fullerene, correspond to local minima with much higher potential energies. For such a structure to become the global minimum, the magnitude of the water-fullerene interaction must be increased to an unphysical value.     

Few-electron semiconductor quantum dots with Gaussian confinement

We have performed Hartree-Fock calculations of the electronic structure of N ≤ 10 electrons in a quantum dot modeled with a confining Gaussian potential well. We discuss the conditions for the stability of N bound electrons in the system. We show that the most relevant parameter determining the number of bound electrons is V ₀ R ². Such a feature arises from widely valid scaling properties of the confining potential. Gaussian Quantum dots having N = 2, 5, and 8 electrons are particularly stable in agreement with the Hund rule. The shell structure becomes less and less noticeable as the well radius increases.      

Formal asymptotics of eigenmodes for oscillating elastic spatial bodies with concentrated masses

Limit spectral problems are derived for the problem on oscillations of a solid with small heavy (or light) inclusions. The asymptotic ansatzs for eigenvalues and eigenvectors, as well as the limit problems, are crucially dependent on both the relation between the geometric and physical parameters and the disposition of the inclusions. It is established that, for heavy inclusions, the limit problems are united into a more complex resultant problem describing the “far action” in the set of inclusions. Bibliography: 39 titles. __________ Translated from Zapiski Nauchnykh Seminarov POMI, Vol. 342, 2007, pp. 31–76.     

Synthesis of 1,1-Diethoxyethane From Bioethanol. Influence of Catalyst Acidity

The surface of an unpoisoned and sulfur-poisoned industrial iron ammonia catalysts is investigated by K, K⁺ thermal desorption. The K⁺ desorption energy increases while the K energy decreases upon poisoning. Presence of sulfur also suppresses the potassium desorption in electronically excited states. This revised version was published online in June 2006 with corrections to the Cover Date.     

The mean angular distance among objects and its relationships with Kohonen artificial neural networks

This job refers to classification of multidimensional objects and Kohonen artificial neural networks. A new concept is introduced, called the mean angular distance among objects (MADO). Its value can be calculated as the cosine of the mean centered vectors between objects. It can be expressed in matrix form for any number of objects. The MADO allows us to interpret the final organization of the objects in a Kohonen map. Simulated examples demonstrate the relationship between MADO and Kohonen maps and show a way to take advantage of the information present in both of them. Finally, a real analytical chemistry case is analyzed as an application on a big data set of an air quality monitoring campaign. It is possible to discover in it a subgroup of objects with different characteristics than those of the general trend. This subgroup is linked to the existence of an unidentified SO(2) source that, a priori, has not been taken into account.     

Determination of radium isotopes by BaSO4 coprecipitation for the preparation of alpha-spectrometric sources

A coprecipitation procedure for the preparation of -spectrometric sources for radium, using BaSO₄ as carrier, has been applied to the determination of alpha radium isotopes in water samples. The use of¹³³Ba as a suitable tracer for radium determination and possible losses of radon isotopes from the sources are studied and discussed.     

Characterization of paint samples used in drinking water reservoirs: identification of endocrine disruptor compounds

Several migration tests are performed from various epoxy paint samples that, according to the regulation, can be used in food reservoirs such as drinking water reservoirs. The level of the organic compounds capable of producing migrations to water with special attention to endocrine disruptor compounds (EDCs) are identified and estimated by closed loop-stripping analysis (CLSA) and liquid-liquid extraction (LLE) methods coupled with gas chromatography (GC)-mass spectrometry (MS). Bisphenol A, a strong endocrine disruptor, is found in all migration experiments. Its concentration level reaches between 0.02 and 0.03 mg/cm2. The higher concentration corresponds with benzylic alcohol, which is used as a solvent and curing agent in epoxy paint. Other EDCs identified in the migration tests are phthalates, 4-nonylphenol, and t-butylphenol. The main non-EDCs identified are solvents, antioxidants, and rubber-like compounds. No great differences are found in the use of metallic plates or concrete slabs for migration experiments; only additional compounds related with the pretreatment of the concrete wall have been identified, too. In the study of a drinking water sample the same organic compounds identified in the migration test is not seen. This is probably because of the dynamic situation in a drinking water reservoir. Finally, a GC profile of a direct epoxy paint analysis is shown. The main peak identified is bisphenol A diglycidyl ether, monomer, and an active principle of the polymerization of epoxy resins based on bisphenol A. In addition, we report the recoveries of a selected group of EDCs using CLSA and LLE methods coupled with GC-MS.     

On-column derivatization of the antibiotics teicoplanin and ristocetin coupled to affinity capillary electrophoresis

Binding constants between the glycopeptides teicoplanin (Teic) and ristocetin (Rist) and their derivatives to D-Ala-D-Ala terminus peptides were determined by on-column receptor synthesis coupled to partial-filling affinity capillary electrophoresis (PFACE) or affinity capillary electrophoresis (ACE). In these techniques, the column is first partially filled with increasing concentrations of D-Ala-D-Ala terminus peptides. This is followed by plugs of buffer, antibiotic and two noninteracting standards, and acetic and/or succinic anhydride (and buffer in the case of ACE). The order of the reagent plugs containing the antibiotic and anhydride varies with the charge of the glycopeptide. Upon electrophoresis, the antibiotic reacts with the anhydride yielding a derivative of Teic or Rist. Continued electrophoresis results in the overlap of the derivatized antibiotic and the plug of D-Ala-D-Ala peptide. Analysis of the change in the relative migration time ratio (RMTR) of the new glycopeptide relative to the standards, as a function of the concentration of the D-Ala-D-Ala ligand yields a value for the binding constant K(b). The techniques described here can be used to assess how the derivatization of drugs alters their affinities for target molecules.