Title : ( Methane clathrate inhibition by molecular dynamics simulation: Which is more effective, ionic liquid, electric field, or magnetic field? )
Authors: parnian yousefi , Mohsen Abbaspour , Fatemeh Moosavi , Majid Namayandeh Jorabchi ,
Abstract
Methane gas hydrates present both opportunities and threats for the oil and gas industry as well as the environment. Different inhibitors are utilized to minimize the risk of gas hydrates, making it essential to comprehend their effectiveness. In this study, inhibition of methane hydrate formation between different nanosheets of graphene and graphene oxides (C8O-flat, C8O-polar, and C8(OH)2) in presence of various inhibiting agents such as ionic liquid (1-ethyl-3-methylimidazolium chloride), electric field (from 10 to 1×104 V/m in X, Y, and Z directions), and magnetic field with two strong and weak intensities (10 T and 100T) were investigated by molecular dynamics simulation. The goal of this research is to provide a new microscopic insight into hydrate inhibitors. This will enable effective investigation and comparison of these factors. Various parameters were investigated to confirm the inhibition of methane gas hydrate, including radial distribution function (RDF), hydrogen bond (HB), diffusion coefficient, angle distribution function (ADF), and four-body structural order parameter. Analysis of the obtained results showed that the addition of ionic liquid and electric field effectively destroys the hydrate structure and releases methane molecules. The performance of the electric field in hydrate destruction is different for these systems. In the graphene, C8O-polar, and C8(OH)2 systems, the electric field in order of 1×103 V/m had the greatest effect. However, in the C8O-flat system, the weaker electric field in order of 1×102 V/m performed better. The role of field orientation is also different in the process of hydrate decomposition; better decomposition of hydrate nuclei occurs in the Z direction (perpendicular to the surfaces) in graphene, C8O-flat, and C8O-polar systems and in the X direction (parallel to the surfaces) in C8(OH)2 system. The increase in the number of HB and the diffusion coefficient, along with the decrease in the four-body structural order, showed that both the ionic liquid and the electric field were effective in hydrate destruction, with the electric field showing better performance. However, the investigation of the magnetic field showed that it is not effective in destroying the hydrate structure.
Keywords
, Methane clathrate, Molecular dynamics simulation, Ionic liquid, Electric field, Magnetic field@article{paperid:1101044,
author = {Yousefi, Parnian and محسن عباسپور and Moosavi, Fatemeh and مجید نماینده جورابچی},
title = {Methane clathrate inhibition by molecular dynamics simulation: Which is more effective, ionic liquid, electric field, or magnetic field?},
journal = {Materials Chemistry and Physics},
year = {2025},
volume = {332},
number = {1},
month = {February},
issn = {0254-0584},
pages = {130214--130214},
numpages = {0},
keywords = {Methane clathrate; Molecular dynamics simulation; Ionic liquid; Electric field; Magnetic field},
}
%0 Journal Article
%T Methane clathrate inhibition by molecular dynamics simulation: Which is more effective, ionic liquid, electric field, or magnetic field?
%A Yousefi, Parnian
%A محسن عباسپور
%A Moosavi, Fatemeh
%A مجید نماینده جورابچی
%J Materials Chemistry and Physics
%@ 0254-0584
%D 2025