Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.

Supporting Information Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)

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...

EPR study of highly stable methyl radicals trapped in synthetic H-rho zeolite

The hydrocarbon radicals are among the most fundamental and important reactive intermediates which are of wide interest in chemistry. A number of EPR investigations have been carried out concerning hydrocarbon radicals isolated in low temperature matrices of halocarbons [14, 17, 21], noble gases [5, 8, 9, 12], organic crystals [11] as well as adsorbed on porous surfaces [7, 15]. However, the st...

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a multitude of molecular conformations exists on incredibly complex potential energy surfaces (PES). Here, we borrow a computational technique ...

Reactivity of surface alkoxy species on acidic zeolite catalysts.

[Reaction: see text]. A solid understanding of the mechanisms involved in heterogeneously catalyzed reactions is of fundamental interest for modern chemistry. This information can help to refine modern theories of catalysis and, in a very practical way, can help researchers to optimize existing industrial processes and develop new ones. To understand the mechanisms of heterogeneous catalysis, w...