the olefins polymerization process in a slurry reactor is discussed. the reaction rate dynamics was analyzed and the contributions of feed flow, gas-liquid mass transfer, polymerization reaction, and catalyst deactivation were estimated. the propylene solubility in a solvent mixture “heptane” was calculated using soave-redlich-kwong equation of state. these data were then approximated by henry-...

qct calculations were performed to study the behavior of energized nh2oh formed by association collision of nh2 radical with oh radical. a potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. h2o, hon, hno, nh3, o, h2no, cis or trans-honh, and h products and two vibrationally energized nh2oh and nh3o adducts were obs...

in this work, the thermal reaction of aluminum (al) and nickel oxide (nio) was investigated by molecular dynamics simulations. some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. reaxff force field was performed to study the al/nio thermite reaction behavior at five different temperatures (5...

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

The olefins polymerization process in a slurry reactor is discussed. The reaction rate dynamics was analyzed and the contributions of feed flow, gas-liquid mass transfer, polymerization reaction, and catalyst deactivation were estimated. The propylene solubility in a solvent mixture “heptane” was calculated using Soave-Redlich-Kwong equation of state. These data were then approximated by Henry-...

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...