[HTML][HTML] A review of phase behavior simulation of hydrocarbons in confined space: Implications for shale oil and shale gas

X Liu, D Zhang - Journal of Natural Gas Science and Engineering, 2019 - Elsevier
In oil field development, phase behavior would influence fluid components and mobility, thus
affecting production. As a fine-grained sedimentary rock, shale brings difficulties to …

Molecular dynamics simulations of oil transport through inorganic nanopores in shale

S Wang, F Javadpour, Q Feng - Fuel, 2016 - Elsevier
Understanding the transport of liquid hydrocarbon through nanopores of inorganic minerals
is crucial not only to develop liquid-rich shale reservoirs, but also to grasp oil migration from …

Molecular dynamics of wettability and condensation on nanostructured surfaces: Fundamentals and hybrid wetting

AI Khdair, S Aghakhani, NH Thi, M Afrand - … Communications in Heat and …, 2025 - Elsevier
In this review article, molecular dynamics simulation is utilized to study wettability and
condensation phenomena on nanostructured surfaces with combined wettability …

Molecular dynamics simulation of diffusion of shale oils in montmorillonite

H Wang, X Wang, X Jin, D Cao - The Journal of Physical …, 2016 - ACS Publications
Shale oil is an important unconventional resource gathered in shales with nanoscale pores.
In this work molecular dynamics simulations were performed to investigate the diffusion of …

Experimental Study on the Confined Phase Behavior of n-Butane/n-hexane Binary Mixture: The Effect of the Amount of Nanoporous Material at Varying Pore Sizes …

ATT Nguyen, KV Sharma, M Piri - Industrial & Engineering …, 2024 - ACS Publications
The confinement-induced phase transition of fluids has crucial implications for numerous
industrial and scientific applications, such as enhanced hydrocarbon recovery from …

A pore-network-based upscaling framework for the nanoconfined phase behavior in shale rocks

S Chen, J Jiang, B Guo - Chemical Engineering Journal, 2021 - Elsevier
The presence of extensive nanopores in organic-rich shale introduces unique
thermodynamic fluid phase behaviors owing to large pressure differentials across fluid-fluid …

Nanoscale Three-Phase Transport in a Shale Pore Network with Phase Change and Solid–Fluid Interaction

W Song, B Yao, H Sun, Y Yang, J Zhong, J Yao - Energy & Fuels, 2023 - ACS Publications
The complexities of three-phase transport in nanoporous shale are expressed in terms of
strong solid–fluid intermolecular interaction and complex phase change in nanoscale …

Nanoscale confined multicomponent hydrocarbon thermodynamic phase behavior and multiphase transport ability in nanoporous material

W Song, L Liu, D Wang, Y Li, M Prodanović… - Chemical Engineering …, 2020 - Elsevier
Abstracts Multicomponent hydrocarbon transport in nanoporous material is influenced by the
nanoscale thermodynamic phase behavior, heterogeneous pore structure and hydrocarbon …

The relative dominance of surface oxygen content over pore properties in controlling adsorption and retrograde behavior of gaseous toluene over microporous carbon

L Liu, Y Ahmadi, KH Kim, D Kukkar… - Science of the Total …, 2024 - Elsevier
The adsorption potential of activated carbon (AC) derived from macadamia nut shells
(product code of Procarb-900: namely, AC-P) has been investigated using gaseous toluene …

Linking theoretical and simulation approaches to study fluids in nanoporous media: Molecular dynamics and classical density functional theory

M Vaganova, I Nesterova, Y Kanygin… - Chemical Engineering …, 2022 - Elsevier
We propose an approach that combines classical density functional theory (DFT) and
molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with …