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À propos de : Phase Coexistence Curves for Off-Lattice Polymer−Solvent Mixtures: Gibbs-Ensemble Simulations        

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  • Phase Coexistence Curves for Off-Lattice Polymer−Solvent Mixtures: Gibbs-Ensemble Simulations
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  • We present a simple and effective strategy for simulating the phase coexistence of off-lattice polymer−solvent mixtures when the solvent-rich phase contains negligible polymer. Underconditions sufficiently far from the solution critical point, an osmotic equilibrium is established betweena pure solvent phase and a polymer-rich phase that produces a polymer-rich phase indistinguishablefrom the corresponding phase of the full binary mixture. Evaluation of the accuracy and reliability of themethod is tested on a simple bead−spring model under both constant-pressure and constant-temperatureconditions. A key advantage of the method over currently available techniques is that the insertion anddeletion of chain molecules are not required. Though the method is illustrated for short, linear chains, ithas even wider applicability for long, linear chains as well as for branched and networked chains. Formany engineering applications, the method alone may suffice for simulating the relevant portion of thecoexistence curve.
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