Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays

Article Abstract:

A study was conducted to quantify the structure of the intercalated quaternary dioctadecyldimethylammoniums (DODDMA) chains in montmorillonite in terms of atomic density profile, alkyl alignment, order parameter, chain configuration, and trans and guache conformation ratio and dynamic properties. The result confirms the existence of nitrogen atoms mainly within two layers close to the clay surface whereas methylene groups from a pseudoquadrilayer structure.

Ammonium compounds, Ammonium chloride, Ammonium paratungstate, Ammonium salts

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Computational studies of non-equilibrium molecular transport through carbon nanotubes

Article Abstract:

A study was conducted, with classical and nonequilibrium molecular dynamics simulations, to examine the transport of methane molecules into several open-ended carbon nanotubes. The results show that until the carbon nanotubes are filled with methane molecules up to a specific cutoff molecular density, the molecules move forward and backward along the axis of nanotubes in a bouncing motion.

Methane, Atomic properties

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Molecular dynamics simulations of the chemical modification of polystyrene through C(sub x)F(sub y)+beam deposition

Article Abstract:

A study is conducted to examine the chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C3F5(super +) and CF3(super +)) at experimental fluences with the help of classical molecular dynamics simulations. The CF3(super +) ions are predicted to be more effective at fluorinating the polystyrene than C3F5(super +) ions.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Polystyrene, Styrene Resins, Polystyrene Resins NEC, Simulation methods, Simulation, Spectra

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