The Effect of Topology on Phase Behavior under Confinement

Processes

Arnout M. P. Boelens¹  Hamdi A. Tchelepi¹ 

[1] Department of Energy Resources Engineering, Stanford University, Stanford, CA 94305, USA;

关键词: capillary condensation;    sorption;    Lennard-Jones;    porous materials;    Minkowski functionals;    topology;   

DOI  :  10.3390/pr9071220

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown