Search results for "Butadiene"
showing 10 items of 106 documents
A comparison of neutron scattering studies and computer simulations of polymer melts
2000
Abstract Neutron scattering and computer simulations are powerful tools for studying structural and dynamical properties of condensed matter systems in general and of polymer melts in particular. When neutron scattering studies and quantitative atomistic molecular dynamics simulations of the same material are combined, synergy between the methods can result in exciting new insights into polymer melts not obtainable from either method separately. We present here an overview of our recent efforts to combine neutron scattering and atomistic simulations in the study of melt dynamics of polyethylene and polybutadiene. Looking at polymer segmental motion on a picosecond time scale, we show how at…
A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene
2009
We present a coarse-graining procedure for homopolymer melts mapping intra- as well as inter-molecular interactions from a chemically realistic united atom description to a bead-spring type molecular model. On the coarse-grained level the repeat units interact through bond-length and bond angle potentials and a non-bonded Lennard-Jones type interaction. The latter one is of the 7,4 form and softer than the typically employed 12,6 interactions. The coarse-graining of the intramolecular interactions follows well developed procedures, however, we point out in which way the non-bonded intramolecular interactions in the chemically realistic model should be treated. The parameters of the non-bond…
Molecular modeling studies of interactions between styrene–butadiene latex and sodium polyacrylate polymer surface
2010
Abstract The interaction between two important paper coating ingredients, sodium polyacrylate polymer dispersing agent and styrene–butadiene latex binder, was studied using classical force field and quantum chemical methods. The objective was to understand the adsorption of styrene–butadiene latex on the sodium polyacrylate polymer model surfaces at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the above interactions. In addition, the effect of moisture was investigated. Calculations showed that the conformation and orientation of styrene–butadiene latex, the number of carboxylate groups in t…
Networks of Partially Hydrogenatedcis-1,4-Polybutadiene and ‘Rigid Rods’
1996
Networks of 'flexible' and 'rigid' chains were synthesized. As 'flexible' component we have used different partially hydrogenated cis-1,4-polybutadiene. The 'rigid' component was synthesized from bis(1,2,4-triazoline-3,5-dione)s and biscyclohexadienes via repetitive Diels-Alder reaction. A slight excess of bis(1,2, 4-triazoline-3,5-dione)s leads to polymers with 1,2,4-triazoline-3,5-dione end groups, which can easily react with the partially hydrogenated cis-1,4-polybutadiene. The influence of the extent of hydrogenation and the amount of crosslinker on the mechanical and thermal behaviour is described.
Bulk morphologies of polystyrene-block-polybutadiene-block-poly(tert-butyl methacrylate) triblock terpolymers
2015
Abstract The self-assembly of block copolymers in the bulk phase enables the formation of complex nanostructures with sub 100 nm periodicities and long-range order, both relevant for nanotechnology applications. Here, we map the bulk phase behavior of polystyrene-block-polybutadiene-block-poly(tert-butyl methacrylate) (SBT) triblock terpolymers on a series of narrowly distributed polymers with widely different block volume fractions, ϕS, ϕB and ϕT. In dependence of ϕ, we find the lamella–lamella, core-shell cylinder, cylinder-in-lamella and core-shell gyroid morphology, but also a rarely observed cylinder-in-lamella phase. The bulk morphologies are thoroughly characterized by transmission e…
Über die autoxydation ungesättigter verbindungen XII. Mitteilung. Über die co-autoxydation von linolsäuremethylester und dimethylbutadien
1960
Es wird uber die gemeinsame Autoxydation von Linolsauremethylester und Dimethylbutadien berichtet. Kinetische Versuche zeigen, das die Reaktionsgeschwindigkeit der Co-Autoxydation wesentlich hoher liegt, als nach der Spontanautoxydation der beiden Substanzen zu erwarten ware. Cu-II-katalysierte Versuche bestatigen, das beide Bestandteile co-autoxydieren. Auch die Gegenstromverteilung der Reaktionsprodukte zeigt, das Co-Autoxydationsprodukte gebildet werden. Es bestehen Analogien, aber auch Unterschiede zur Copolymerisation. Analytische Ergebnisse werden mitgeteilt. Methyl linoleate and dimethylbutadiene are autoxidized together. It is elucidated by kinetic investigations that the reaction r…
1978
For the three different cases (R=polybutadiene, polypropylene oxide and EPDM) the isothermal cloud point curves of the system styrene/polystyrene/rubber (S/PS/R) show that at 25°C a decomposition into two phases occurs already in the presence of a few percents of polystyrene and rubber. By separating the phases (centrifuge) and analysis of coexisting phases, tie lines and thus critical points could be fixed. Evaluation of the results was made on the basis of the Flory and Huggins theory by means of approximations given for such systems by Scott. The interaction parameters resulting for 25°C are well in agreement with literature data—as far as available. By means of the approximations mentio…
ChemInform Abstract: 1,4-Regioselective Iodofunctionalizations of 1,3-Butadiene.
1989
1,3-Butadiene (I) is treated with a iodonium tetrafluoroborate in the presence of HBF4 and aqueous acetonitrile (II) or benzene (IV), yielding the 1,4-adducts (III) or (V).
Selective Hydrogenation of 1,3-Butadiene to 1-Butene by Pd(0) Nanoparticles Embedded in Imidazolium Ionic Liquids
2005
The reduction of Pd(acac)2 (acac=acetylacetonate), dissolved in 1-n-butyl-3-methylimidazolium hexafluorophosphate (BMI⋅PF6) or tetrafluoroborate (BMI⋅BF4) ionic liquids, by molecular hydrogen (4 atm) at 75 °C affords stable, nanoscale Pd(0) particles with sizes of 4.9±0.8 nm. Inasmuch as 1,3-butadiene is at least four times more soluble in the BMI⋅BF4 than butenes, the selective partial hydrogenation could be performed by Pd(0) nanoparticles embedded in the ionic liquid. Thus, the isolated nanoparticles promote the hydrogenation of 1,3-butadiene to butenes under solventless or multiphase conditions. Selectivities up to 97% in butenes were observed in the hydrogenation of 1,3-butadiene by Pd…