(220b) Minkowski Functionals for Phase Behavior Under Confinement
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena
Tuesday, November 17, 2020 - 8:15am to 8:30am
In this work, the Minkowski functionals are used as a framework to study 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 (DFT) are run for a wide variety of geometries using both hard-sphere and Lennard-Jones fluids. These DFT 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 physics 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 first- or a second-order transition.