Analysis of the hot bands in the 2ν9 band region of propyne-d3

The rovibrational spectrum of 2ν₉ band of CD₃CCH is overlapped by two prominent hot bands identified as (2ν₉⁰+ν₁₀^±1)(E)←ν₁₀^±1(E) and 3ν₉^±1(E)←ν₉^±1(E), where ν₁₀ and ν₉ are the degenerate CCC and CCH bending fundamental vibrations, respectively. Assignment of lines to the transitions of these hot bands were carried out with the help of the high-resolution spectra recorded at ∼195 K and at room temperature. Molecular parameters for these hot bands have been obtained from the rotational analysis of the partially resolved K-structure lines. Only Q-head of the third hot band , originating from the lower 2ν₁₀ state could be identified.     

Parallelizing of macro-scale pseudo-particle modeling for particle-fluid systems

Particle methods such as SPH (smoothed particlehydrodynamics)[1,2], DEM (distinct-element model)[3],DPD (dissipative particle dynamics)[4— and pseudo- 6]particle modeling (PPM)[7,8] are getting more and morepopular as numerical methods in material science andfluid dynamics, due to their flexibility in simulatingcomplicated phenomena like fluid-solid coupling,multi-phase flow and large deformation and rupture insolid materials. However, a comm…     

Bonding in [CuNRR’]<Subscript>4</Subscript> type clusters

Many polynuclear Cu(I) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bonding in these compounds is not clear. The electronic structure of [CuNRR’]₄ type clusters was investigated by using density functional methods. The results of geometrical optimization are in good agreement with experiment, and the localization of MO’s shows that there are four Cu-Cu σ bonds to form the square Cu₄ ring in addition to the four bridging Cu-N-Cu bonds. A concept of the covalence of molecular fragments is proposed to describe the bonding in these clusters.     

Theoretical Study of Formamide Tautomers—A Discussion of Enol-Keto Isomerizations and Their Corresponding Energies

In order to gain insight into the formamide molecule, seven tautomers and twelve transition states are found after being modeled by the density function theory of Becke's three-parameter hybride (B3LYP) type and ab initio Möller–Plesset second-order perturbation (MP2)-type methods. The isomerization phenomena between enol-keto tautomers and transition states via internal rotation or the proton transfer process are surveyed. A localized analysis is also introduced to ascertain the bond character caused by the delocalization of electrons, which will force the formamide tautomers to become planar. The trans effect in the molecule increases molecular stability.     

Development of an optical trap for microparticle clouds in dilute gases

Long-duration experiments with clouds of microparticles are planned for the ICAPS facility on board the International Space Station ISS. The scientific objectives of such experiments are widespread and are ranging from the simulation of aerosol behaviour in Earths atmosphere to the formation of planets in the early solar system. It is, however, even under microgravity conditions, impossible to sustain a cloud of free-floating, microscopic particles for an extended period of time, due to thermal diffusion and due to unavoidable external accelerations. Therefore, a trap for dust clouds is required which prevents the diffusion of the particles, which provides a source of relative velocities between the dust grains and which can also concentrate the dust to higher number densities that are otherwise not achievable. We are planning to use the photophoretic effect for such a particle trap. First short-duration microgravity experiments on the photophoretic motion of microscopic particles show that such an optical particle-cloud trap is feasible. First tests of a two-dimensional trap were performed in the Bremen drop tower.     

The response of thermally and optically stimulated luminescence from Al2O3:C to high-energy heavy charged particles

The thermoluminescence (TL) and optically stimulated luminescence (OSL) response of Al₂O₃ dosimeters to high-energy heavy charged particles (HCP) has been studied using the heavy ion medical accelarator at Chiba, Japan. The samples were Al₂O₃ single-crystal chips, of the type usually known as TLD-500, and Luxel^TM dosimeters (Al₂O₃:C powder in plastic) from Landauer Inc. The samples were exposed to ⁴He (150 MeV/u), ¹²C (400 MeV/u), ²⁸Si (490 MeV/u) and ⁵⁶Fe (500 MeV/u) ions, with linear energy transfer values covering the range from 2.26 to 189 keV/μm in water and doses from 1 to 100 mGy (to water). A ⁹⁰Sr/⁹⁰Y beta source, calibrated against a ⁶⁰Co secondary standard, was used for calibration purposes. For OSL, we used both continuous-wave OSL measurements (CW-OSL, using green light stimulation at 525 nm) and pulsed OSL measurements (POSL, using 532 nm stimulation from a Nd:YAG Q-switched laser). The efficiencies (η_HCP,γ) of the different HCPs at producing OSL or TL were observed to depend not only upon the linear energy transfer (LET) of the HCP, but also upon the sample type (single crystal chip or Luxel^TM) and the luminescence method used to define the signal—i.e. TL, CW-OSL initial intensity, CW-OSL total area, or POSL. Observed changes in shape of the decay curve lead to potential methods for extracting LET information of unknown radiation fields. A discussion of the results is given, including the potential use of OSL from Al₂O₃ in the areas of space radiation dosimetry and radiation oncology.