From concentration profiles to polymer osmotic equations of state

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We show that equilibrium monomer and centre-of-mass concentration profiles of lattice polymers in a gravitational field, computed by Monte-Carlo simulations, provide an accurate and efficient road to the osmotic equation-of-state of polymer solutions, via a straightforward application of the hydrostatic equilibrium condition. The method yields the full equation of state over a wide range of concentrations from a single simulation, and does not suffer from significant finite size effects. It has been applied to self-avoiding walk polymer chains with nearest neighbour monomer attractions, from the good solvent to the theta solvent regimes. The consistency of the method has been carefully checked by varying the strength of the gravitational field.
Submitted to ChemPhysChem. Special issue in honour of Prof. Michele Parrinello

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Soft Condensed Matter, Statistical Mechanics

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http://salesiana.dossiersoluciones.com/handle/123456789/25266

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0411319
 http://arxiv.org/abs/cond-mat/0411319

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arXiv