Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6

Literature Information

Publication Date 2010-10-29
DOI 10.1039/C0CP00910E
Impact Factor 3.676
Authors

Nargess Mehdipour


View Original

Abstract

Grand canonical ensemble molecular dynamics simulation is employed to calculate the solubility of water in polyamide-6,6. It is shown that performing two separate simulations, one in the polymeric phase and one in the gaseous phase, is sufficient to find the phase coexistence point. In this method, the chemical potential of water in the polymer phase is expanded as a first-order Taylor series in terms of pressure. Knowing the chemical potential of water in the polymer phase in terms of pressure, another simulation for water in the gaseous phase, in the grand canonical ensemble, is done in which the target chemical potential is set in terms of pressure in the gas phase. The phase coexistence point can easily be calculated from the results of these two independent simulations. Our calculated sorption isotherms and solubility coefficients of water in polyamide-6,6, over a wide range of temperatures and pressures, agree with experimental data.

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Contents list

Front/Back Matter

DOI: 10.1039/C8PY90037J

Contents list

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DOI: 10.1039/C8PY90028K

Front cover

Cover

DOI: 10.1039/C8PY90014K

Back cover

Cover

DOI: 10.1039/C8PY90021C

An improved potential energy surface for the C + NO reaction

Stefan Andersson, Nikola Marković, Gunnar Nyman

2000-02-03 Paper

DOI: 10.1039/A908183F

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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