Modeling of the Hysteresis Phenomena in Finite-Sized Slitlike Nanopores. Revision of the Recent Results by Rigorous Numerical Analysis
MetadataShow full item record
The systematic investigation of the hysteresis phenomena in finite-sized slitlike nanopores via the Aranovich-Donohue (AD) lattice density functional theory (LDFT) is presented. The new reliable quantitative modeling of the adsorption and desorption branch of the hysteresis loop, through the formation and movement of the curved meniscus, is formulated. As a result, we find that our proposal, which closely mimics the experimental findings, can reproduce a rounded shape of the desorption branch of the hysteresis loop. On the basis of the exhausted commutations, we proved that the hysteresis loop obtained in the considered finite-sized slitlike geometry is of the H1 type of the IUPAC classification. This fundamental result and the other most important results do not confirm the results of the recent studies of Sangwichien et al., whereas they fully agree with the recent lattice studies due to Monson et al. We recognize that the nature of the hysteresis loops (i.e. position, width, shape, and the multiple steps) mainly depends on the value of the energy of both the adsorbate-adsorbate and adsorbate-adsorbent interactions; however, the first one is critical for the appearance of hysteresis. Thus, for relatively small adsorbate-adsorbate interactions, the adsorption-desorption process is fully reversible in the whole region of the bulk density. Weshow that the strong adsorbate-adsorbent interactions produce (also observed experimentally) multiple steps within hysteresis loops. Contrary to the other studies of the hysteresis phenomena in confined geometry via the LDFT formalism, we constructed both ascending and descending scanning curves, which are known from the experimental observations. Additionally, we consider the problem of the stability of both the obtained adsorption and desorption branches of the computed hysteresis loop in finite-sized slitlike nanopores.
Showing items related by title, author, creator and subject.
Zeng, Y.; Prasetyo, L.; Tan, S.; Fan, Chunyan; Do, D.; Nicholson, D. (2017)This paper presents a comprehensive computer simulation study of the microscopic mechanisms of adsorption and desorption in uniform sized pores. Our specific aim is to elucidate the origin of hysteresis, especially in ...
Fan, Chunyan; Do, D.; Nicholson, D. (2013)We present a molecular simulation study of adsorption and desorption in slit mesopores of uniform width with one end closed and explore the effects of pore dimensions (width and length), temperature and surface affinity ...
Condensation and Evaporation in Slit-Shaped Pores: Effects of Adsorbate Layer Structure and TemperatureZeng, Y.; Fan, Chunyan; Do, D.; Nicholson, D. (2014)We have carried out an extensive computer simulation study of the effects of temperature on adsorption and desorption of argon in two slit mesopores; one of which has both ends open to the surroundings, and the other with ...