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Theory Of Simple Liquids

Recovery mechanisms of hydrocarbon mixtures in organic and inorganic nanopores during pressure drawdown and CO2 injection from molecular perspectives

Study of liquid-liquid two-phase flow in hydrophilic nanochannels by molecular simulations and theoretical modeling

Effect of water film on oil flow in quartz nanopores from molecular perspectives

Dominant role of wettability in improving the specific capacitance

The surface wettability effect on fluid transport in nanoscale slit pores is quantitatively accessed by using non-equilibrium molecular dynamics (NEMD) simulation incorporating with density functional theory (DFT). In particular, the slip lengths of benzene steady flows under various wetting conditions are computed with NEMD simulations and a quasi-general expression is given, while the structural properties are investigated with DFT. By taking into account the inhomogeneity of fluid density inside pore, we find that the conventional flux enhancement rate is associated with both the molecule slipping and geometrical confinement, and it becomes drastically high in solvophobic pores especially when the pore size is of several fluid diameters. In good agreement with experimental results, we further show that the wettability effect competes with pore size effect in determining the flux after pore inner surface modification, and a high flux can be achieved when the deposited layer is solvophobic yet thin. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1704–1714, 2017

Surface wettability effect on fluid transport in nanoscale slit pores

Geometrical confinement has a large impact on gas solubilities in nanoscale pores. This phenomenon is closely associated with heterogeneous catalysis, shale gas extraction, phase separation, etc. W...

Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning.

The depletion force exerted on an alkane molecule from surrounding solvent may greatly alter its conformation. Such a behavior is closely related to the selective molecular recognition, molecular sensors, self-assembly, and so on. Herein, we report a multiscale theoretical study on the conformational change of a single alkane molecule confined in water-filled cavitands, in which the quantum and classical density functional theories (DFTs) are combined to determine the grand potential of alkane–water system. Specifically, the intrinsic free energy of the alkane molecule is tackled by quantum DFT, while the solvent effect arising from the solvent density inhomogeneity in confined space is addressed by classical DFT. By varying the alkane chain length, pore size, and wettability of inner pore surface, we find that pore confinement and hydrophilic inner surface facilitate the alkane conformational change from extended state to helical state, which becomes more significant as the alkane chain length increases....

Xiaochen Yu

Papers

Surface wettability effect on fluid transport in nanoscale slit pores

Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning.

Confinement Effect on Molecular Conformation of Alkanes in Water-Filled Cavitands: A Combined Quantum/Classical Density Functional Theory Study.

Denitration by oxidation-absorption with polypropylene hollow fiber membrane contactor

On the relation between dynamical density functional theory and Navier-Stokes equation