Inclusion of Neon Inside Ice I_cand Its Influence to the Ice Structure

Abstract

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.

Molecular Dynamics Simulation of Methane and Carbon Dioxide Permeation Through A Layered Inorganic Membrane

“…The projected molecular-size of methane, on the other hand, is constant at 0.3758 nm. In addition, the coulombic interaction between carbon dioxide and the inorganic membrane also add to the complexity in comparing the exact size between methane and carbon dioxide inside the membrane's pore, since the size of soft sphere model is also influenced by the gradient of repulsive part of the potential energy 33 .…”