Ab initio potential energy surface and pressure broadening coefficients for the He-CH3F complex

Symmetry-adapted perturbation theory has been applied to compute the He-CH₃F potential with the CH₃F molecule assumed rigid. The potential has a global minimum of −48.9 cm⁻¹ at the center of mass separation of 7.2 bohr with the helium atom lying along the C-F bond on the hydrogen’s side. The computed points were fitted to an analytic energy surface with a correct asymptotic behaviour. This potential has been used to compute the pressure broadening (PB) coefficients for the (j, k) = (0, 0) → (1, 0) and (1, 0) → (2, 0) rotational transitions of CH₃F perturbed by helium for a wide range of temperatures. Close-coupling results are compared with the experimental data of Willey et al. [J. Chem. Phys. 97 (1992) 4723], Beaky et al. [J. Mol. Struct. 352/353 (1995) 245] and infinite order sudden results are compared with those of Grigoriev et al. [J. Mol. Struct. 186 (1997) 48] for the ν₆ band of CH₃F perturbed by helium at room temperature. To our knowledge, present work is the first attempt of making fully ab initio calculations of collisional cross-sections and pressure broadening coefficients for this simple symmetric top system at low and room temperature.     

Dimensionally and thermally stable polymer,containing disordered graphitic structure and adamantane

In an attempt to develop a low‐k interlayer dielectric, adamantane‐diphenyldiethynyl moiety containing oligomer is prepared. Oligomerization of 1,3,5,7‐tetrakis[3/4‐ethynylphenyl]adamantane ( 4 ) is accomplished by a Glaser–Hay oxidative coupling with 1,3,5‐triethynylbenzene and phenylacetylene end‐capping agent. The CHCl₃ soluble oligomer is then thermally treated by step‐curing at 200, 300, 380, and 450 °C for 30 min at each temperature under nitrogen flow to render a shiny void‐free black polymer. TGA analysis indicates that the polymer is stable under nitrogen up to 500 °C with a marginal decomposition up to 800 °C. Solid‐state ¹³C NMR, Raman scattering, and FTIR are used to characterize the structure of the polymer. The polymer consists of amorphous carbon networks with the adamantane moieties and nanosized graphitic regions (clusters), which are generated from the thermal crosslinking of the diphenyldiethynyl units. It shows a remarkably low linear coefficient of thermal expansion (～25 ppm/°C), presumably due to the presence of the disordered graphitic structure. Its high density (～1.21 g/cm³), refractive index (～1.80 at 632 nm), and Young's modulus (～17.0 GPa) are also consistent with the interpretation. This study reveals important details about the effect of microscopic structure on the macroscopic properties of the highly crosslinked polymer. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 6909–6925, 2006     

Selection and Scheduling of Advanced Missions for NASA Using 0-1 Integer Linear Programming

A 0-1 integer linear programme for the selection and scheduling of US National Aeronautics and Space Administration (NASA) missions over a long planning horizon is presented. This model was formulated to allow a higher-level user-interaction with an advanced missions database currently being developed. The model implicitly considers the multi-objective nature of the problem, which results from the desire to maximize benefits in several categories as well as from the desire to minimize cost. In addition, the model allows the planner much flexibility in the selection process. This is accomplished by allowing the planner the ability to specify long- or short-term budget constraints, precursor/follow-on mission requirements, or any number of other idiosyncratic constraints which might be of importance in the decision process. Small example problems are solved in order to illustrate the approach, and areas for further research are discussed.     

Photopolymers for Rapid Prototyping of Soluble Mold Materials and Molding of Cellular Biomaterials

To substitute cross-linked photopolymers in rapid prototyping of mold materials and therefore extend the range of materials which can be casted, organo-soluble photopolymers were developed. Branched bisalkylacrylamides were suitable as base component for such formulations, due to their high reactivity, good mechanical properties, and excellent solubility of the formed polymers. These molding materials were used to prepare cellular biocompatible materials which could be used as bone replacement materials. Biocompatible crosslinkers based on methacrylates from hydrolyzed gelatine or lactic acid ethyleneglycol blockcopolymers and commercially available reactive diluents are the base components of such a formulation. Biocompatibility was investigated by osteoblast-like cells. Cellular biocompatible parts were obtained by thermal polymerization in soluble mould materials prepared by 3D-photoshaping.     

Synthesis of Surface-Modified Nanoparticles via Cycloaddition-Reactions

Summary. The surface modification of nanoparticles via azide/alkine-1,3-dipolar cycloaddition-reactions is described. Ligand exchange onto various nanoparticles was monitored by ¹H NMR spectroscopy and formed the basis for the attachment of ligands onto the nanoparticles and their subsequent modification by dipolar cycloaddition reactions. Nanoparticle-surfaces were monitored by binding onto self-assembled monolayers derivatized with matching supramolecular interactions after derivatization.     

Innately transitive subgroups of wreath products in product action

A permutation group is innately transitive if it has a transitive minimal normal subgroup, which is referred to as a plinth. We study the class of finite, innately transitive permutation groups that can be embedded into wreath products in product action. This investigation is carried out by observing that such a wreath product preserves a natural Cartesian decomposition of the underlying set. Previously we classified the possible embeddings in the case where the plinth is simple. Here we extend that classification and identify several different types of Cartesian decompositions that can be preserved by an innately transitive group with a non-abelian plinth. These different types of decompositions lead to different types of embeddings of the acting group into wreath products in product action. We also obtain a full characterisation of embeddings of innately transitive groups with diagonal type into such wreath products.

     

The influence of the oxygen exposure on the thermal faceting of W[1 1 1] tip

The oxygen induced faceting of the macroscopic W[1 1 1] tip has been studied for oxygen exposures in the range 0.5-31 L and annealing temperatures 800-1800 K using the field ion microscopy (FIM) technique. After annealing at temperatures lower than 800 K, higher than 1850 K or for exposures lower than 0.5 L faceting was not observed. For exposures 0.5-1.9 L and annealing temperatures 800-1600 K well developed {1 1 2} facets with sharp edges formed. For exposures higher than 2.0 L edges of the {1 1 2} facets were broadening and disappearing, what has been attributed to the formation of three-dimensional tungsten oxides. The oxides could be easily removed by annealing the tip at 1700 K, what leads to formation of sharp facet edges. On the basis of these results a modified procedure of the ultrasharp tip fabrication has been proposed.     

Lattice theory,quadratic spaces,and quantum proposition systems

A quadratic space is a generalization of a Hilbert space. The geometry of certain kinds of subspaces (closed, splitting, etc.) is approached from the purely lattice theoretic point of view. In particular, theorems of Mackey and Kaplansky are given purely lattice theoretic proofs. Under certain conditions, the lattice of closed elements is a quantum proposition system (i.e., a complete orthomodular atomistic lattice with the covering property).