Mapping atomistic simulations to mesoscopic models: A systematic coarse-graining procedure for vinyl polymer chains

Article Abstract:

A systematic procedure to coarse-grain atomistic models of the largest family of synthetic polymers is introduced that is able to keep detailed information about chain stereosequences. The proposed mesoscale model is successfully tested against structural and dynamical properties for different chain lengths and opens the possibility of relaxing melts of high molecular weight polymers.

Vinyl Resins, Chemical synthesis, Dynamics, Dynamics (Mechanics), Vinyl polymers, Chemical properties

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Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics

Article Abstract:

The reverse nonequilibrium molecular dynamics (RNEMD) method for thermal conductivity of molecular liquids is discussed. The value of thermal conductivity is affected by the force field but thermal conductivities are insensitive to variations in its control parameters.

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Nonequillibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6

Article Abstract:

The nonequillibrium molecular dynamics calculations are used to investigate the thermal conductivity of the amorphous phase of polyamide-6,6. The analysis shows that the thermal, as well as the heat capacity are highly dependent on the number of degrees of freedom.

Polyamide Resins, Analysis, Thermal properties, Mechanical properties, Polyamides

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