A review on shale oil and gas characteristics and molecular dynamics simulation for the fluid behavior in shale pore

S Sun, S Liang, Y Liu, D Liu, M Gao, Y Tian… - Journal of Molecular …, 2023 - Elsevier
Shale oil and gas primarily exist in nanoscale pore-fracture networks. Thus, it is essential to
clarify the flow behavior of hydrocarbon in confined nanopores. This paper summarizes …

Review of molecular simulation method for gas adsorption/desorption and diffusion in shale matrix

H Wang, Z Qu, Y Yin, J Bai, B Yu - Journal of Thermal Science, 2019 - Springer
Shale gas is becoming an increasingly promising alternative energy resource because of its
high efficiency and environment-friendly characteristic. The amount of adsorbed gas on the …

Nanoscale Stick-Slip Behavior and Hydration of Hydrated Illite Clay

P Wei, S Zhou, YY Zheng, ZY Yin, W Xu - Computers and Geotechnics, 2024 - Elsevier
The present work is to shed light on the hydration and stick–slip behavior during shear
process in interlayer region between clay sheets, because this region is the main location for …

Investigation of accessible pore structure evolution under pressurization and adsorption for coal and shale using small-angle neutron scattering

S Liu, R Zhang, Z Karpyn, H Yoon, T Dewers - Energy & Fuels, 2019 - ACS Publications
Pore structure is an important parameter to quantify the reservoir rock adsorption capability
and diffusivity, both of which are fundamental reservoir properties to evaluate the gas …

Contribution of atomistic study to better understand water saturation effect on mechanical behavior of clayey rocks in triaxial compression

LP Zhu, WQ Shen, MC He, JF Shao - Computers and Geotechnics, 2022 - Elsevier
The mechanical behavior of clayey rocks is generally sensitive to water saturation degree,
mainly due to the high content of swelling clay minerals. In this study, the mechanical …

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2

HT Schaef, N Loganathan, GM Bowers… - … applied materials & …, 2017 - ACS Publications
Layered aluminosilicates play a dominant role in the mechanical and gas storage properties
of the subsurface, are used in diverse industrial applications, and serve as model materials …

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

HM Polat, FM Coelho, TJH Vlugt… - Journal of Chemical & …, 2024 - ACS Publications
An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension

L Zhu, W Shen, J Shao, M He - … Journal of Rock Mechanics and Mining …, 2021 - Elsevier
Clay minerals constituent an essential component of clayey rocks. Macroscopic mechanical
behaviors of those rocks can be significantly driven by local deformation and failure …

The general form of transport diffusivity of shale gas in organic-rich nano-slits—A molecular simulation study using Darken approximation

Y Li, Z Hu, X Duan, X Wang, J Shi, H Zhan - Fuel, 2019 - Elsevier
As a potential substitute for the gradually depleted conventional oil and gas resources, shale
gas is attracting increasing attention worldwide. Because of the ubiquitous nanopores in …

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

A Silvestri, A Budi, E Ataman, MHM Olsson… - The Journal of …, 2017 - ACS Publications
Density functional theory (DFT) with semiempirical dispersion corrections (DFT-D2) has
been used to calculate the binding energy of a CO2 molecule on the calcite {10.4} surface …