This review presents the state of the art of molecular simulation and theory of adsorption,
intrusion and freezing in porous silica. Both silica pores of a simple geometry and …

We consider a phase of nano-scale dimensions (the adsorbate) confined within a porous
material, and in thermal, chemical and mechanical equilibrium with a bulk phase of fixed …

We recapitulate and generalize the concept of the freezing-melting hysteresis that attributes
this phenomenon to a free-energy barrier between metastable and stable states of pore …

The Gibbs–Thomson (GT) equation describes the shift of the crystallization temperature for a
confined fluid with respect to the bulk as a function of pore size. While this century old …

Crystallization is fundamental to many aspects of physics and chemistry in addition to being
of technological relevance, for example, in the chemical, food, and pharmaceutical …

Molecular dynamics simulation was used to investigate the dynamics of the ionic liquid
[BMIM+][PF6–] when confined inside an uncharged slit-like graphitic pore of width H= 5.4 …

Abstract Knowledge of the freezing-thawing feature and hysteretic phenomenon is required
to investigate frost heave, thaw collapse, and thermo-hydro transfer in soil-water systems in …

Monte Carlo simulations combined with the parallel tempering technique are used to study
the freezing of Ar, CH4, and their mixtures in a slit graphite nanopore. For all systems, the …

We report a study of the effects of confinement in multi-walled carbon nanotubes and
mesoporous silica glasses (SBA-15) on the solid structure and melting of both H2O and D2O …

We report a molecular simulation study on the freezing of argon within two models of
activated porous carbons. Model A is a regular slit-shaped nanopore, which represents an …