The impact of turbulence and magnetic field orientation on star forming filaments

We present simulations of collapsing filaments studying the impact of turbulence and magnetic field morphologies on their evolution and star formation properties. We vary the mass per unit length of the filaments as well as the orientation of the magnetic field with respect to the major axis. We find that the filaments, which have no or a perpendicular magnetic field, typically reveal a smaller width than the universal width of 0.1 pc proposed by e.g. Arzoumanian et al. 2011. We show that this also holds in the presence of supersonic turbulence and that accretion driven turbulence is too weak to stabilize the filaments along their radial direction. On the other hand, we find that a magnetic field that is parallel to the major axis can stabilize the filament against radial collapse resulting in widths of 0.1 pc. Furthermore, depending on the filament mass and magnetic field configuration, gravitational collapse and fragmentation in filaments occurs either in an edge-on way, uniformly distributed across the entire length, or in a mixed way. In the presence of initially moderate density perturbations, a centralized collapse towards a common gravitational centre occurs. Our simulations can thus reproduce different modes of fragmentation observed recently in star forming filaments. Moreover, we find that turbulent motions influence the distance between individual fragments along the filament, which does not always match the results of a Jeans analysis.Comment: 14 pages, 8 figure, accepted for publication in MNRA

Theoretical research program to predict the properties of molecules and clusters containing transition metal atoms

The primary focus of this research has been the theoretical study of transition metal (TM) chemistry. A major goal of this work is to provide reliable information about the interaction of H atoms with iron metal. This information is needed to understand the effect of H atoms on the processes of embrittlement and crack propagation in iron. The method in the iron hydrogen studies is the cluster method in which the bulk metal is modelled by a finite number of iron atoms. There are several difficulties in the application of this approach to the hydrogen iron system. First the nature of TM-TM and TM-H bonding for even diatomic molecules was not well understood when these studies were started. Secondly relatively large iron clusters are needed to provide reasonable results

Telechelic polyisobutylene with unsaturated end groups and with anhydride end groups

Anhydride terminated polyisobutylene (PIB) oligomers were synthesized in a one- or two-step process from chlorine terminated oligomers. In the one-step process, chlorine functional oligomers were just heated in the presence of maleic anhydride (MA) for 12 h at 190°C without a catalyst. In the two-step process, the chlorine end functional groups were first converted by selective dehydrochlorination to isopropenylpoly-isobutylene end groups with t-BuOK in refluxing tetrahydrofuran during 16 h. In a second step, MA was coupled to the PIB with unsaturated end groups by reacting the oligomer with MA for 12 h at 190°C. These reactions could be followed by i.r. and n.m.r. The PIB-MA obtained had a functionality between 30% and 100%. In order to study the formation of amine functionalities, the PIB-MA was reacted with diamines. The coupling gave an imide bonding

Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H2 yields OH + H

The convergence of the barrier height for the O + H2 yields OH + H reaction was studied as a function of the size of the active space and basis set completeness. The barrier height is rapidly convergent with respect to expansion of the active space. Addition of 2p yields 2p' correlation terms to the active space lowers the barrier to the O + H2 reaction by about 2.0 kcal/mole, but addition of 3d and other terms has little additional effect. Multireference singles and doubles contracted CI plus Davidson's correction calculations using a (5s5p3d2f1g/4s3p2d1f) basis set with a 5 sigma 2 pi active space lead to a barrier height of 12.7 kcal/mole. Including an estimate of the CI contraction error and basis set superposition error leads to 12.4 kcal/mole as the best estimate of the barrier height

Computed barrier heights for H + CH2O yields CH3O yields CH2OH

The barrier heights (including zero-point effects) for H + CH2O yields CH3O and CH3O yields CH2OH have been computed using complete active space self consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 kcal/mol and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol

Computed potential energy surfaces for chemical reactions

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes

Theoretical characterization of the reaction CH3 +OH yields CH3OH yeilds products: The (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO channels

The potential energy surface (PES) for the CH3OH system has been characterized for the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels using complete-active-space self-consistent-field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration-interaction (CCI) calculations to refine the energetics. The (1)CH2 + H2O channel is found to have no barrier. The long range interaction is dominated by the dipole-dipole term, which orients the respective dipole moments parallel to each other but pointing in opposite directions. At shorter separations there is a dative bond structure in which a water lone pair donates into the empty a" orbital of CH2. Subsequent insertion of CH2 into an OH bond of water have barriers located at -5.2 kcal/mol and 1.7 kcal/mol, respectively, with respect to CH3 + OH. From comparison of the computed energetics of the reactants and products to known thermochemical data it is estimated that the computed PES is accurate to plus or minus 2 kcal/mol