Work

Grain boundary strength in methane hydrates

Year: 2025

Type: article

Abstract: Grain boundaries (GBs) in natural gas hydrates (NGHs) are ubiquitous crystal imperfection that undermine the stability of NGHs. In this study, we report the diverse cage structures and mechanical properties of GBs in methane hydrates using molecular dynamic (MD) simulations with advanced machine learning (ML) techniques. Employing a random forest-based feature extraction method, we weight and rank the 84 degrees of freedom to eliminate cage types with zero weight. Notably, 11 cage types identified through principal component analysis (PCA) play critical roles in dictating the overall mechanical properties of GBs in methane hydrates. This work establishes an MD-ML framework to elucidate the relationships between GB composition-structure-mechanical properties in NGHs, which is of great importance in predicting the mechanical stability of sediment-hosted NGHs.

Source: Petroleum Science

DOI: 10.1016/j.petsci.2025.10.018

Authors: Ke Xu, Rui Ma, Yong-Xiao Qu, Zhi-Sen Zhang, Jian-Bin Xu, Jian-Yang Wu

Institutions: Chinese University of Hong Kong, Xiamen University, Norwegian University of Science and Technology

Language: English

Topic: Methane Hydrates and Related Phenomena

Subfield: Environmental Chemistry

Field: Environmental Science

Domain: Physical Sciences

Open Access status: diamond

Funders: National Natural Science Foundation of China, Xiamen University, Higher Education Discipline Innovation Project

Awards: G1749845620, G3404076002, G5615062221, G6924232628, 微纳复合结构界面抗冻的异相成核机制