A QM/MM direct dynamics trajectory investigation of trimethylene decomposition in an argon bath

Article Abstract:

The collisional and frictional effects of an argon (Ar) environment on the decomposition of trimethylene are investigated using a mixed QMM/MM direct dynamics trajectory method. Results show that trimethylene decomposition is unaffected by an Ar density of 0.52 at temperatures from 100-1000 K. However, the effects of the Ar environment increase the number of reactions leading to propane formation at 1000 K and densities of 2.81 and 3.06.

Models, Decomposition (Chemistry), Silver

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Nucleation and growth of single-walled carbon nanotubes: A molecular dynamics study

Article Abstract:

Iron catalyzed nucleation and growth of single-walled carbon nanotubes (SWNTs) were studied with the help of molecular dynamics simulations based on empirical potential energy surface. The number of defects in the SWNT structure could be reduced by lowering the rate of carbon addition to the FeC cluster.

Science & research, Research, Methods, Nucleation, Nucleation (Chemistry), Nanotubes, Atomic properties

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Monte Carlo simulation of carboxylic acid phase equilibria

Article Abstract:

Configurational-bias Monte Carlo simulations are conducted in the Gibbs ensemble to generate phase equilibrium data for several carboxylic acids. The pure component data showed good agreement with the available experimental data, particularly with regard to the saturated liquid densities.

Electric properties, Carboxylic acids, Monte Carlo method, Monte Carlo methods

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