Herein a quenched-flow kinetic technique was applied to calculate the rate constants of 1-hexene and 1-octene oligomerization catalyzed by the Cp2ZrCl2 and Cp2HfCl2/MAO catalyst systems, and subsequently a mechanism for the higher α-olefin oligomerization reaction was proposed. The oligomerization results showed that Zr-based catalyst in the oligomerization of 1-octene had the highest activity ...

Short-chain branching in polyethylene, which involves a six-centre transition state, is studied by ab initio quantum mechanics up to the QCISD(T) level. The calculation gives a (low-pressure) activation energy of 73 kJ mol and a frequency factor of 4:8 × 10 s: The frequency factor for this six-centre transition state is expected to be of acceptable accuracy and also applicable to homologous sys...

The role of short chain branches (SCBs) (C4H9) on the melt and crystalline properties monodisperse polyethylene systems (C400H802) is investigated, using molecular dynamics simulations a coarse-grained united-monomer model that represents chemical monomer as one particle. A method introduced, whereby SCBs are grown out linear backbone to minimize computational expense. Here, this concept proven...

In this study, the compatibility of the blends of polypropylene (PP) and polybutene-1(PB-1) homopolymer before and after long chain branching process were studied. The blends were prepared and long-chain branched directly via reactive extrusion process in presence of free radical initiator and trimethylolpropane tri methacrylate (TMPTMA) poly functional monomer. The optimum percentage of TMPTMA...

The linear stability of a planar detonation wave with a three-step chain-branching reaction is studied by a normal mode approsch. The reaction model consists of a chain-initiation step and a chain-branching step governed by Arrhenius kinetics, with a chain-termination step which is independent of temperature. It mimics the essential reaction dynamics of a real chain-branching chemical system. T...

Side-chain engineering is an important strategy in designing novel polymer semiconductor materials for high-efficient organic solar cells. The use of trialkylsilyl side chains can improve the photovoltaic efficiency by decreasing energy HOMO and improving its crystallinity hole mobility. Compared to simple linear derivatives, α-branching alkyl groups causes strong aggregation excessive phase se...

Spatially homogeneous thermal explosions governed by a three-step chain-branching kinetic model are described in the asymptotic limit of large activation energy for a range of chain-branching cross-over temperatures. The model consists of a sequence of chain-initiation, chain-branching and chain-termination steps. Temperaturesensitive Arrhenius kinetics is employed for the initiation and branch...