Liquid-liquid phase separation of N-isopropylpropionamide aqueous solutions above the lower critical solution temperature.

ABSTRACT: We investigate driving forces of the liquid-liquid phase separation of N-isopropylpropionamide (NiPPA) aqueous solutions above the lower critical solution temperature using molecular dynamics simulations. Spontaneous phase separations of the model aqueous solution with a modified OPLS-AA force field are observed above the experimentally determined cloud point. The destabilization toward the phase separation is confirmed by temperature dependence of the long-wavelength limit of the concentration-concentration structure factor, the dominant component of which is found to be an increasing effective attraction between NiPPA molecules. At varying temperatures, the potentials of mean force (PMFs) between a pair of NiPPA molecules at infinite dilution are obtained and decomposed into the nonpolar

SUBMITTER: Mochizuki K 

PROVIDER: S-EPMC4838917 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature