Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities

S Yu, J Bo, L Fengjuan - Fuel, 2019 - Elsevier
Here, the influences of oxygen functional groups (OFGs, single bondCdouble bondO, single
bondCsingle bondOsingle bondCsingle bond, single bondCdouble bondO, and single …

Selective gas diffusion in two-dimensional MXene lamellar membranes: insights from molecular dynamics simulations

L Li, T Zhang, Y Duan, Y Wei, C Dong, L Ding… - Journal of Materials …, 2018 - pubs.rsc.org
Membrane gas separation has become increasingly important for modern industry, and the
emerging two-dimensional (2D) lamellar membranes provide unprecedented possibilities to …

Macromolecule simulation and CH4 adsorption mechanism of coal vitrinite

S Yu, Z Yan-ming, L Wu - Applied Surface Science, 2017 - Elsevier
The microscopic mechanism of interactions between CH 4 and coal macromolecules is of
significant practical and theoretical importance in CBM development and methane storage …

Competitive sorption of CO2/CH4 and CO2 capture on modified silica surfaces: A molecular simulation

H Sui, F Zhang, L Zhang, D Wang, Y Wang… - Science of The Total …, 2024 - Elsevier
The effect of functionalization of modified silica (FMS) surfaces on the adsorption behaviors
for CH 4, CO 2 and the mixture have been studied by combining a grand canonical Monte …

Waterborne bio-based epoxy coatings for the corrosion protection of metallic substrates

S Zheng, DA Bellido-Aguilar, J Hu, Y Huang… - Progress in Organic …, 2019 - Elsevier
Corrosion of engineering metals and alloys poses a threat to the safety and reliability of
engineering structures. In this work, an environmentally-friendly hydrophobic coating was …

Microscopic investigation of the effect of uniaxial stress on the structure of pore-fissure system and methane adsorption in lean coal

S Fang, H Zhu, D Yang, J Yu, J Wang, L Hu - Energy, 2024 - Elsevier
In order to study the mechanism of interaction between stress, pore-fissure system, and
methane adsorption. Adopting a novel combination of experimental and simulation methods …

Functionalized carbon nanotubes as a novel inhibitor to enhance the anticorrosion performance of carbon steel in CO2-saturated NaCl solution

H Cen, JJ Cao, Z Chen - Corrosion Science, 2020 - Elsevier
Functionalized carbon nanotubes (FCNTs) were synthesized by hydrothermal method and
adopted as a corrosion inhibitor of carbon steel in CO 2-saturated NaCl solution. Results …

Adsorption behavior of multicomponent volatile organic compounds on a citric acid residue waste-based activated carbon: Experiment and molecular simulation

X Yao, Y Liu, T Li, T Zhang, H Li, W Wang… - Journal of hazardous …, 2020 - Elsevier
A considerable amount of volatile organic compounds (VOCs) is emitted, and a vast amount
of citric acid residue (CAR) waste is simultaneously produced during citric acid production …

Molecular Simulation on Permeation Behavior of CH4/CO2/H2S Mixture Gas in PVDF at Service Conditions

H Li, X Zhang, H Chu, G Qi, H Ding, X Gao, J Meng - Polymers, 2022 - mdpi.com
Reinforced thermoplastic composite pipes (RTPs) have been widely used for oil and gas
gathering and transportation. Polyvinylidene fluoride (PVDF) has the greatest potential as a …

Synergistic effect and mechanism of copper corrosion inhibition using cinnamaldehyde and vanillin in HCl solution: an experimental and theoretical approach

Z Wang, T Wang, J Zhu, L Wei, Y Shen, N Li… - Colloids and Surfaces A …, 2019 - Elsevier
Corrosion of copper has gained substantial attention due to its significant impact on the
performance and reliability of metal in various applications. The process also makes the …