Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n</=13

Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C(60))(n)X (X=Li(+),Na(+),K(+),Cl(-)) and (C(60))(n)YCl (Y=Li,Na,K) clusters with n相似文献   

Gas chromatographic determination of acrinathrine and 3-phenoxybenzaldehyde residues in honey

A procedure involving an extraction step and further gas chromatographic analysis with flame ionization detection to determine residues of acrinathrine and its main metabolite, 3-phenoxybenzaldehyde, in honey is proposed. Residues can be isolated from the matrix by means of liquid-liquid extraction with a mixture of benzene-isopropanol, by solid-phase extraction with octadecylsilane cartridges or Florisil packed columns, the latter method giving higher recoveries. Assays on spiked honey samples are carried out to test the procedures that are afterwards applied to honey samples from treated beehives.     

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.     

Evaluation of new ionic liquids as high stability selective stationary phases in gas chromatography

Two ionic liquids (ILs), namely (S,S)-1-butyl-3-(2'-hydroxy-cyclohexyl)-3H-imidazol-1-ium tetrafluoroborate and (S,S)-1-butyl-3-(2'-acetyl-cyclohexyl)-3H-imidazol-1-ium tetrafluoroborate have been employed as stationary phases in capillary gas chromatography. These new phases exhibit a column efficiency of 1,600 and 2,100 plates m(-1) for IL 1 and IL 2, respectively, a wide operating temperature range and good thermal stability (bleeding temperature of 250 °C for IL 1 and 160 °C for IL 2). Inverse gas chromatography (GC) analyses were used to study the solvation properties of these ILs through a linear solvation energy model. The application of these ILs as new GC stationary phases was studied. These stationary phases exhibited unique selectivity for many organic substances, such as alkanes, ketones, esters, and aromatic compounds. The efficient separation of several mixtures containing compounds of different polarities and the good separation of fatty acid methyl esters (FAMEs) and cis/trans isomers indicate that these ILs may be applicable as a new type of GC stationary phases.     

Single step LC method for determination of folypolyglutamate synthetase activity and separation of polyglutamates

Summary An HPLC assay has been developed for measuring folylpolyglutamate synthetase (FPGS) activity. It is based on the incorporation of U(¹⁴C)-glutamic acid into a folate derivative. The method has the advantage over previous procedures of offering in a single step full separation of the unreacted U(¹⁴C)-glutamic acid from that incorporated in folylpolyglutamates, as well as the possibility of identifying the chain length of the polyglutamates formed. It has been applied to determine FPGS activity in murine leukaemic lymphoblasts L5178Y. Activity was proportional over a wide range both to the incubation time and the amount of protein. Maximum activity was observed with folinic acid and the antifolate aminopterin (AMT) as substrates.     

Hydroxy‐ and chloro‐ dediazoniation of 2‐ and 3‐ methylbenzenediazonium tetrafluoroborate in aqueous solution

We have measured the rates and product yields of dediazoniation of 2‐ and 3‐methylbenzenediazonium tetrafluoroborate in the presence and absence of electrolytes like HCl, NaCl, and CuCl₂ using a recently reported methodology that allows simultaneous determination of product concentrations and rates of product formation and, indirectly, loss of starting material. Activation parameters were also obtained: enthalpies of activation are high, and entropies of activation are positive. All results are consistent with a heterolytic mechanism involving the fragmentation of the arenediazonium ion into a very reactive phenyl cation. © 1999 John Wiley & Sons, Inc. Int J Chem Kinet 31: 73–82, 1999     

Growth of lead bromide polycrystalline films

Lead bromide polycrystalline films were grown by the physical vapor deposition method (PVD). Glass 1″x1″ in size, uncoated, and coated with Indium Tin Oxide (ITO), was used as substrate and rear contact. The starting material was evaporated at temperatures from 395°C to 530°C under high vacuum atmosphere (6 x 10^‐3 Pa) and during 8 days. The substrate temperature was prefixed from 190°C to 220°C. Film thickness yielded values from 40 to 90 μm. Optical microscopy and scanning electron microscopy (SEM) were performed on the films. Grain size resulted to be from 1.0 to 3.5 μm. SEM and X‐ray diffraction indicate that films grow with a preferred orientation with the (0 0 l) planes parallel to the substrate. The Texture Coefficient (TC) related to the plane (0 0 6) was 7.3. Resistivity values in the order of 10¹² Ωcm were obtained for the oriented samples, but a strong polarization indicates severe charge transport problems in the films. Film properties were correlated with the growth temperature and with previous results for films of other halides. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Theoretical support for buckyonions as carriers of the UV interstellar extinction feature

Theoretically simulated UV-visible photoabsorption spectra of the buckyonions are compared with the most recent and complete experimental data. The very good agreement found provides support for our theoretical model of the buckyonions and allows for a detailed analysis of the correspondence between these spectra and the UV interstellar extinction feature. The excellent agreement found between the theoretical and observational features and the consistency of the former with the observational data constraints gives very strong support for the buckyonion origin of the UV interstellar spectrum.     

Axiomatic Potential Theory,Asymptotic Values and Elliptic Differential Operators

In [14] Fernández, Heinonen and Llorente extend the Hornblower's results, about boundary behaviour of subharmonic functions in the unit disc of the complex plane, to subharmonic functions in the unit ball or the upper half space in higher dimensions. In this paper we establish that those results are also valid in the much more general setting of linear axiomatic potential theory. The interest of our general formulation relies on the applications to differential operators. We apply our result to Laplace–Beltrami operator and some uniformly elliptic second order operators in divergence form.     

Examining the Types,Features, and Use of Instructional Materials in Afterschool Science

Afterschool programs have garnered much attention as promising environments for learning where children can engage in rich science activities. Yet, little is known about the kinds of instructional materials used in typical, large‐scale afterschool programs that implement science with diverse populations of children. In this study, we investigated the types, features, and use of science instructional materials at more than 150 public afterschool program sites across California. Using afterschool site survey data, we categorized the types and the range of materials used at the sites. We then collected a subsample of the instructional materials for in‐depth analysis of their support features for enabling staff and children to enact science. We also interviewed afterschool site staff to better understand how they selected and used materials. Results from our analysis of survey and interview data show that afterschool staff primarily used stand‐alone lessons and activities found on the Internet or in activity books as resources for planning and enacting science. Our analysis of the subsample of instructional materials indicate that curricular materials, while used less frequently by afterschool staff, have on average more of the support features that would help them implement high‐quality science experiences with children.