To investigate the failure of the poly(dimethylsiloxane) polymer (PDMS) at high temperatures and pressures and in the presence of various additives, we have expanded the ReaxFF reactive force field to describe carbon-silicon systems. From molecular dynamics (MD) simulations using ReaxFF we find initial thermal decomposition products of PDMS to be CH(3) radical and the associated polymer radical...

Using reactive molecular dynamics (RMD), we present an atomistic insight into the interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive force field method, ReaxFF, was used to evaluate the adsorption and diffusion of water as well as to study the protonation of water molecules inside zeolite channels. The existing Si/Al/O/H parameters were refitted against DFT ...

Recent studies of catalysis have highlighted the importance heat-driven reaction enhancement, suggesting need for improved understanding heat transfer in vicinity catalyst particles process. Specifically, it is essential and necessary to understand transferred surrounding gas molecules surface. In present study, we developed a method estimate ratio particle framework ReaxFF. A molecular dynamic...

Proton-conducting perovskites such as Y-doped BaZrO 3 (BYZ) are promising candidates as electrolytes for a proton ceramic fuel cell (PCFC) that might permit much lower temperatures (from 400 to 600 degrees C). However, these materials lead to relatively poor total conductivity ( approximately 10 (-4) S/cm) because of extremely high grain boundary resistance. In order to provide the basis for im...

We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short ...

Abstract In this research, a combination of reactive force field (ReaxFF) and electron (eFF) molecular dynamics (MD) simulations is constructed to reveal the fundamental mechanisms for influence electric on ethanol oxidation reactions at atomic subatomic scales. total, 21 ReaxFF MD 35 eFF have been conducted. results indicate that reaction two-stage process where plays varied roles in each stag...

The properties of MoS2 can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance for various applications, including catalysis and tribology. To enable investigation Ni-doped with reactive molecular dynamics simulations, we developed a new ReaxFF force field describe this material. parameters were match large set density functional theory (DFT)...