Demixing transitions in a binary Gaussian-core fluid confined in narrow slit-like pores |
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Authors: | A Patrykiejew O Pizio S Soko?owski |
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Institution: | 1. Department for the Modelling of Physico-Chemical Processes , Faculty of Chemistry, MCS University , 20031 Lublin , Poland;2. Instituto de Quimica , Universidad Nacional Autonoma de Mexico , Coyoacan 04510 , Mexico DF , Mexico |
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Abstract: | Using a mean-field density functional approach we investigate phase separation transition in a binary mixture of Gaussian-core molecules confined in narrow slit-like pores. We consider pores with repulsive and attractive walls. In the case of fluid confinement in pores with repulsive and non-selective attracting walls, no phase separation in the confined fluid, prior to the bulk separation transition, was observed. However, in the case of pores with the walls selectively attracting fluid particles, we reveal that the separation transition may take place as a two-step process. During the first step the composition change occurs within a few layers adjacent to the pore walls, whereas in the second step, it takes place in the pore interior. |
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Keywords: | rotational spectrum equilibrium bond distance Born–Oppenheimer breakdown quantum-chemical calculations |
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