A hybrid type of grand-canonical Monte Carlo simulation is carried out to investigate the accommodation of guest particle, i.e. neon, inside ice I c and its influence to the ice structure. The simulation is extended from low pressure and temperature where the pure ice I c structure is stable. As the compression proceeds, ice I c structure become unstable due to the high pressure, and then at higher pressure it is shown that a large amount of neon can be kept inside the ice giving a stable neon hydrate of ice I c structure with the neon-to-water molar ratio close to unity. The key factor in stabilizing ice structure by guest particle is clarified by carrying out simulation with different magnitudes of Lennard-Jones (LJ) parameter ∈ wg which mainly determine the depth of LJ potential well of interaction between guest and host particles.
|Journal||Journal of the Physical Society of Japan|
|Issue number||SUPPL. A|
|Publication status||Published - Sep 2012|
- Ice I
- Monte Carlo simulation
ASJC Scopus subject areas
- Physics and Astronomy(all)