For the past several decades, natural
gas, also called methane
gas, has been recognized as a green energy resource. It can generate
energy by burning and produces fewer pollutants and carbon dioxide
than coal and petroleum. For these reasons, it is also being viewed
as a bridge fuel to renewable energy. Conservative estimates suggest
that 80% of the naturally occurring hydrates on the planet contains
natural gas. This vast amount translates to approximately twice the
amount of energy stored in fossil fuels and oils. In addition, the
special guest–host structure of gas hydrates provides a significant
storage capacity, which makes the hydrate become a competitive candidate
for carbon dioxide sequestration. However, the instability of hydrates
during exploration becomes the biggest barrier for methane gas extraction
and carbon dioxide sequestration. Thus, to overcome this barrier,
this paper aims to investigate the stability limits and study the
piezo effect of structure I (sI) methane gas hydrates at 0 K. This
work investigates the structure, thermodynamics, and elasticity of
sI methane hydrates subjected to pressure loads, at three scales,
atoms, cages, and lattice, using the density functional theory in
conjunction with homogenization methods and the theory of mixtures.
The distribution functions of bond parameters are characterized in
the hydrate system, which provides a novel understanding on the spread
of values at the smallest scale. The roles of different types of cages
at the mesoscale have been identified, such as continuous phase and
disperse inclusion. At the continuum scale, the different deformation
mechanisms are observed (affine and non-affine), which correspond
to different fracture mechanisms (brittle and ductile) under tensile
and compressive pressures, respectively. Taken together, the systematic
atomic–cage–lattice multiscale characterization proves
fruitful in linking processes that connect mechanical properties,
cage geometry, and hydrogen bonding. The multiscale methodology can
be generalized to other gas hydrates to improve the fundamental understanding
and obtain engineering correlations.