Abstract
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as theoretical tools. The fluid models are adopted from the work of Clark et al. [Mol. Phys., 2006 104, 3561]. They reproduce the bulk water vapor-liquid coexistence envelope adequately. Our principal focus is on changes of topology of the phase diagram of confined water and establishing trends of behavior of the crossover temperature between condensation and evaporation on the strength of water-graphite interaction potential. Growth of the water film on the pore walls is illustrated in terms of the density profiles. Theoretical results are discussed in context of computer simulation findings for water models in pores.
Highlights
This manuscript has been prepared as a tribute to Prof
The water-like models of this study were developed by Clark et al [27] and describe vapor-liquid coexistence of the bulk water pretty well
The inter-particle interaction potential consists of spherically symmetric hard core, square-well attraction and associative site-site attractive interaction that mimics hydrogen bonding effects
Summary
This manuscript has been prepared as a tribute to Prof. Yuri Kalyuzhnyi, a distinguished scientist in the field of statistical physics and theory of liquids on the occasion of his 70th birthday. Kalyuzhnyi has made several important contributions to the statistical theory of associating fluids. LAMMPS MD method was applied in [15] to describe liquid-vapor phase coexistence of TIP4P2005 water model in graphite and mica slit-like pores. For purposes of the present work, we would like to mention that the surface phase transitions in the context of wetting were discussed in [21] for the one-site associating fluid model. The principal issues considered in the present work have not been explored so far They are, the surface phase transitions in water-like models confined to wide slit-like pores and their relation to the wetting of graphite by water
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