Phase Behavior of Lennard-Jones Fluids in Slit-like Pores with Walls Modified by Preadsorbed Molecules:  A Density Functional Approach†

2007 ◽  
Vol 111 (43) ◽  
pp. 15743-15751 ◽  
Author(s):  
O. Pizio ◽  
A. Patrykiejew ◽  
S. Sokołowski
Keyword(s):  
Phase Behavior ◽  
Density Functional ◽  
Functional Approach ◽  
Lennard Jones

scholarly journals The Effect of Topology on Phase Behavior under Confinement

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1220
Author(s):  
Arnout M. P. Boelens ◽  
Hamdi A. Tchelepi
Keyword(s):  
Phase Behavior ◽  
Density Functional ◽  
Capillary Condensation ◽  
Good Description ◽  
Functional Theory ◽  
Minkowski Functionals ◽  
First Order ◽  
Lennard Jones ◽  
And Topology ◽  
First Order Transition

This work studies how morphology (i.e., the shape of a structure) and topology (i.e., how different structures are connected) influence wall adsorption and capillary condensation under tight confinement. Numerical simulations based on classical density functional theory (cDFT) are run for a wide variety of geometries using both hard-sphere and Lennard-Jones fluids. These cDFT computations are compared to results obtained using the Minkowski functionals. It is found that the Minkowski functionals can provide a good description of the behavior of Lennard-Jones fluids down to small system sizes. In addition, through decomposition of the free energy, the Minkowski functionals provide a good framework to better understand what are the dominant contributions to the phase behavior of a system. Lastly, while studying the phase envelope shift as a function of the Minkowski functionals it is found that topology has a different effect depending on whether the phase transition under consideration is a continuous or a discrete (first-order) transition.

Influence of a small amount of tethered chains on wetting transitions: A density functional approach

2010 ◽  
Vol 75 (2) ◽  
pp. 221-241 ◽  
Author(s):  
Małgorzata Borówko ◽  
Andrzej Patrykiejew ◽  
Stefan Sokołowski ◽  
Tomasz Staszewski
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Solid Surfaces ◽  
Wetting Transitions ◽  
Jones Potential ◽  
Lennard Jones ◽  
Layering Transitions ◽  
Gas Molecules ◽  
Surface Modified ◽  
Tethered Chains

A density functional approach to adsorption and phase behavior of a simple fluid from gas phase on a surface modified with a small amount of grafted chains is presented. The chains are modeled as freely jointed tangent spheres with end segments attached to the surface. The segments and gas molecules interact via the Lennard–Jones potential. We have found that the presence of preadsorbed chains considerably affects wettability of solid surfaces. An increase in the amount of grafted chains leads to a crossover between prewetting and layering transitions. This crossover occurs by merging of successive layering transitions.

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