Determination of rotary diffusivity of poly(n-propyl isocyanate) by molecular dynamics.
The rotational dynamics of a nondilute solution of the rodlike polymer poly(n-propyl isocyanate) (PPIC) has been studied on an atomistic model by means of a large-scale classical molecular dynamics investigation. The rotary diffusivity of PPIC in toluene solution has been determined from the Einsteinian diffusion regime of the end-to-end vector on the surface of the unit sphere and has been found to be Dr=10.5x10(5)(+/-2.7) s-1, which falls in the range of the experimental data available. A comparison of molecular dynamics predictions with theoretical and perturbation expansion predictions has also been performed.
Laso
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M
Institute for Optoelectronics and Microsystems (ISOM), Universidad Politécnica de Madrid, E-28006 Madrid, Spain. laso@diquima.upm.es
Jimeno
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Muneta
L M
LM
Müller
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