Structure and dynamics of liquid diphenyl carbonate investigated by molecular dynamics simulations

Article Abstract:

The diffusion behaviour and structural and relaxation properties of liquid diphenyl carbonate are studied using molecular dynamics simulations.

Chemistry, Physical and theoretical, Physical chemistry, Polycarbonates

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Mobility enhancement in amorphous polyamide 6,6 induced by water sorption: A molecular dynamics simulation study

Article Abstract:

The local dynamics of water and its effect on the segmental mobility in the amorphous phase of polyamide 6,6 are investigated. At 300 K and below, where the polymer segments undergo no significant motion in the time scale of the simulation, water molecules exhibit mostly orientational freedom, and a bimodal distribution of reorientation times is observed.

Chemical properties

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Molecular dynamics simulation of aqueous NaF and NaI solutions near a hydrophobic surface

Article Abstract:

The result from molecular dynamics simulation of aqueous solutions of alkali halide salts (NaI and NaF) at the interface with hydrophobic objects is presented. It aims to investigate the structural properties of the salt solutions at the hydrophobic surface.

All Other Basic Inorganic Chemical Manufacturing, Potassium & Sodium Compounds, Sodium & Sodium Compounds, Electric properties, Solution (Chemistry), Solutions (Chemistry), Sodium compounds, Halides

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