Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …
Wettability effect on nanoconfined water flow
Understanding and controlling the flow of water confined in nanopores has tremendous
implications in theoretical studies and industrial applications. Here, we propose a simple …
implications in theoretical studies and industrial applications. Here, we propose a simple …
Structure and transport properties of water and hydrated ions in nano‐confined channels
H Zhu, Y Wang, Y Fan, J Xu… - Advanced Theory and …, 2019 - Wiley Online Library
Nano‐confined flow is ubiquitous in modern engineering and biomedical applications. As
the peculiar phenomena of nano‐confined flow were continuously reported and traditional …
the peculiar phenomena of nano‐confined flow were continuously reported and traditional …
An analytical model for relative permeability in water-wet nanoporous media
A relative permeability model for gas-water two phase flow in water-wet nanoporous media
is proposed based on the continuity equation with modified non-slip boundary in a single …
is proposed based on the continuity equation with modified non-slip boundary in a single …
Two-phase transport characteristic of shale gas and water through hydrophilic and hydrophobic nanopores
Previous attempts to characterize shale gas transport in nanopores are not fully successful
due to the fact that the presence of water within shale reservoirs is generally overlooked. In …
due to the fact that the presence of water within shale reservoirs is generally overlooked. In …
A slip-flow model for oil transport in organic nanopores
F Sun, Y Yao, G Li, S Zhang, Z Xu, Y Shi, X Li - Journal of Petroleum …, 2019 - Elsevier
Shale oil reserves are becoming more important with the development of oil & gas industry.
However, the transport mechanisms of oil in nanopores of kerogen remain a mystery. The …
However, the transport mechanisms of oil in nanopores of kerogen remain a mystery. The …
Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity
A Zaragoza, MA González, L Joly… - Physical Chemistry …, 2019 - pubs.rsc.org
In the past few decades great effort has been devoted to the study of water confined in
hydrophobic geometries at the nanoscale (tubes and slit pores) due to the multiple …
hydrophobic geometries at the nanoscale (tubes and slit pores) due to the multiple …
Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system
Nanoscale heat transfer across a solid–fluid interface was investigated by molecular
dynamics simulations. The studied system consists of a fluid confined between two parallel …
dynamics simulations. The studied system consists of a fluid confined between two parallel …
Numerical simulation of multiphase flow in nanoporous organic matter with application to coal and gas shale systems
Fluid flow in nanoscale organic pores is known to be affected by fluid transport mechanisms
and properties within confined pore space. The flow of gas and water shows notably …
and properties within confined pore space. The flow of gas and water shows notably …
Wall friction should be decoupled from fluid viscosity for the prediction of nanoscale flow
The accurate determination of fluid viscosity based on the microscopic information of
molecules is very crucial for the prediction of nanoscale flow. Despite the challenge of this …
molecules is very crucial for the prediction of nanoscale flow. Despite the challenge of this …