Nonlocal Density Functional Theory and Grand Canonical Monte Carlo Molecular Simulations of Water Adsorption in Confined Media

Malheiro, Carine; Mendiboure, Bruno; Mı́guez, José Manuel; Piñeiro, Manuel M.; Miqueu, Christelle

doi:10.1021/jp505239e

Cited by 25 publications

(23 citation statements)

References 72 publications

(157 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Exploration of the phase behavior is complemented by the description of adsorption isotherms and of the density distribution of molecules adjacent to the pore walls. Our results may be combined with the development of studies of adsorption of water in various pores, e.g., [23,46,47].…”

Section: Discussionmentioning

confidence: 81%

Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory

Pizio

Sokołowski²,

Trejos³

2021

Condens. Matter Phys.

View full text Add to dashboard Cite

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.

show abstract

Section: Discussionmentioning

confidence: 81%

Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory

Pizio

Sokołowski²,

Trejos³

2021

Condens. Matter Phys.

View full text Add to dashboard Cite

show abstract

“…They can serve as references in the development of new DFT models, eventually with other criteria, according to the objective of the work and the accuracy desired. In particular, MF is a good first approximation for a lot of thermodynamic models [19]; and at low and medium densities, differences between CG and KR-FMT results for sum rules and density profiles are negligible, indicating that both of these approximations can be used to compare experimental adsorbed quantities and predictions from the theory [23].…”

Section: Resultsmentioning

confidence: 99%

“…The differences in Equations (22) and (23) are related to the attractive zone on the potential, centered in the point ⃗ r. In this approach, it is not necessary to consider the FMT decomposition of these two spheres, because at the end, only averages are computed on the volume of these spheres, thus describing an interaction and not individual spheres, as in the hard-sphere description. At the end,…”

Section: The Square-well Potential Contribution To the Attractive Frementioning

confidence: 99%

Effect of structural considerations on the development of free energy functionals for the square-well fluid

et al. 2018

Self Cite

View full text Add to dashboard Cite

In this work, we compare four inhomogeneous square-well fluid models, only distinct in the approximation on the pair correlation function present in the attractive free energy term of the density functional theory (DFT). Various criteria can be considered to select or validate an approximation, depending on fundamental interests or for a specified application. Here the considered criteria of selection were the verification of sum rules, and the prediction of both the adsorbed quantity and the density profiles. Even if a model satisfies one of these criteria, it may fail to describe others, so they can be considered supplementary to each other and in no case redundant. According to this study, one can attach more importance to any of these criteria depending on the specific objectives intended for the model development and purpose. They can serve as references in the development of new DFT models, eventually with other criteria, according to the objective of the work and the accuracy desired.

show abstract

“…Therefore, the parameters published are predestined but not restricted to usage in studies of interfacial phenomena. This includes the adsorption in porous media , and nucleation phenomena for which water and alcohols are prevalent components in studies. , …”

Section: Discussionmentioning

confidence: 99%

Multiobjective Optimization of PCP-SAFT Parameters for Water and Alcohols Using Surface Tension Data

Rehner

Groß

2020

J. Chem. Eng. Data

View full text Add to dashboard Cite

With predictive methods, such as classical density functional theory and predictive density gradient theory (pDGT), it is possible to model bulk phase properties and interfacial tensions using the same model. For nonassociating fluids, these models can be used to predict interfacial properties for systems that lack experimental data. For associating components, however, predictions often show large deviations to experiments, which is at least partially rooted in highly correlated pure component parameters. Therefore, we use interfacial properties for discriminating pure component parameters by amending the PCP-SAFT parameter estimation for water and alcohols by including surface tension data in the objective function. To obtain a comprehensive comparison between different association models, a multiobjective optimization is performed. By analyzing the resulting pareto fronts, it is shown that including a fitted dipole moment improves the results for water but not for alcohols. The result of the multiobjective optimization is inconclusive about the optimal choice of association scheme for water as the preferred model changes along the pareto front. For small alcohols, in contrast to chemical intuition, the 4C association scheme gives the best results. For longer alcohols, the pareto analysis shows the limits of the homosegmented modeling approach.

show abstract

Nonlocal Density Functional Theory and Grand Canonical Monte Carlo Molecular Simulations of Water Adsorption in Confined Media

Cited by 25 publications

References 72 publications

Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory

Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory

Effect of structural considerations on the development of free energy functionals for the square-well fluid

Multiobjective Optimization of PCP-SAFT Parameters for Water and Alcohols Using Surface Tension Data

Contact Info

Product

Resources

About