Abstract

As a dynamic research method for molecular systems, molecular dynamic (MD) simulation can represent physical phenomena that cannot be realized by experimental means and discuss the microscopic reaction mechanism of things from the molecular level. In this paper, the previous research results were reviewed. First, the MD simulation process was briefly described, then, the applicability of different molecular force fields in the natural gas hydrate (NGH) system was discussed, and finally, the application of MD simulation in the formation and decomposition law of NGH was summarized from the perspective of NGH mining. The results show that the selection of water molecular force field has a great influence on the simulation results, and the evaluation of water model applicable to the simulation of NGH under different thermodynamic states is still an open research field that needs to be paid attention to. The effect of surface properties of porous media (such as crystallinity and hydrophilicity) on hydrate needs to be further studied. Compared with thermodynamic inhibitors, kinetic inhibitors (such as amino acids) have more promising research prospects, and further research can be carried out in the screening of efficient kinetic inhibitors in the future.

Highlights

  • natural gas hydrate (NGH) is an ice-like solid substance formed by the combination of natural gas with water under high pressure and low temperature, generally distributed in deep-sea sediments or permafrost [1, 2]

  • Because it is difficult to reduce the pressure of the hydrate system to realize the hydrate decomposition process, there are few reports on the decomposition mechanism simulated by molecular dynamic (MD)

  • On the basis of previous studies, this paper briefly summarized the simulation process of molecular dynamics, discussed the applicability of each molecular force field in the hydrate system, and summarized the formation and decomposition rules of natural gas hydrate

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Summary

Introduction

NGH is an ice-like solid substance formed by the combination of natural gas (mainly methane) with water under high pressure and low temperature, generally distributed in deep-sea sediments or permafrost [1, 2]. As a new energy source in the future, NGH has the advantages of large reserves, wide distribution, low pollution, and high energy density. As can be seen from the table, type I hydrate is a volumetric cubic structure, with a unit cell containing 46 water molecules, forming 2 small cavities and 6 large cavities. Type II hydrate is composed of 136 water molecules, including 16 small cavities (512) and 8 large cavities (51264) [5]. Type H hydrate is a hexagonal crystal structure, and its unit cell contains three small cavities (512), two hollow cavities (435663), and one Geofluids. Number of waters per unit cell Cavity Number of cavities per unit cell Average cavity radius (Å) Coordination number

34 Medium
Force Field Model
Regularity of Hydrate Nucleation
Law of Hydrate Decomposition
Findings
Conclusions

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