Physical Properties of Nanoconfined Methane Hydrate: Structure, Thermoelasticity, and Thermal Conductivity
Abstract
Large amounts of methane hydrate are trapped in natural porous media such as marine sediments and permafrost. In this context, understanding the physical and physicochemical properties of confined methane hydrate -sometimes down to the nanoscale -is crucial for environmental and energy applications. Here, a molecular simulation strategy is employed to assess some important properties of nanoconfined methane hydrate: density, structural order parameter, thermal expansion, compressibility, and thermal conductivity. Confinement is found to affect only slightly the microscopic structure of methane hydrate close to the pore surface with a structural ordering more pronounced than for its bulk counterpart. On the other hand, under typical temperature and pressure range relevant to real conditions, confinement decreases the thermal expansion of methane hydrate while it increases or decreases the isothermal compressibility depending on pressure. As for the thermal conductivity, which is determined from the anisotropic heat flux vector using the Green-Kubo formalism, confinement increases the thermal conductivity in the tangential and normal directions with respect to the pore surface. The thermal conductivity components decomposed into acoustic and optical modes are compared with their bulk counterpart.
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BibTeX
@article{jin2026physical,
title = {{Physical Properties of Nanoconfined Methane Hydrate: Structure, Thermoelasticity, and Thermal Conductivity}},
author = {Dongliang Jin and Nikolas Ferreira de Souza and Luís Fernando Mercier Franco and Benoit Coasne},
journal = {Langmuir},
year = {2026},
month = sep,
doi = {10.1021/acs.langmuir.6c00669},
url = {https://hal.science/hal-05770882v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Physical Properties of Nanoconfined Methane Hydrate: Structure, Thermoelasticity, and Thermal Conductivity
AU - Dongliang Jin
AU - Nikolas Ferreira de Souza
AU - Luís Fernando Mercier Franco
AU - Benoit Coasne
PY - 2026
DA - 2026/09/30
JO - Langmuir
DO - 10.1021/acs.langmuir.6c00669
UR - https://hal.science/hal-05770882v1
AB - Large amounts of methane hydrate are trapped in natural porous media such as marine sediments and permafrost. In this context, understanding the physical and physicochemical properties of confined methane hydrate -sometimes down to the nanoscale -is crucial for environmental and energy applications. Here, a molecular simulation strategy is employed to assess some important properties of nanoconfined methane hydrate: density, structural order parameter, thermal expansion, compressibility, and thermal conductivity. Confinement is found to affect only slightly the microscopic structure of methane hydrate close to the pore surface with a structural ordering more pronounced than for its bulk counterpart. On the other hand, under typical temperature and pressure range relevant to real conditions, confinement decreases the thermal expansion of methane hydrate while it increases or decreases the isothermal compressibility depending on pressure. As for the thermal conductivity, which is determined from the anisotropic heat flux vector using the Green-Kubo formalism, confinement increases the thermal conductivity in the tangential and normal directions with respect to the pore surface. The thermal conductivity components decomposed into acoustic and optical modes are compared with their bulk counterpart.
SN - 0743-7463
SN - 1520-5827
ER -