Molecular dynamics methodology to investigate steady-state heterogeneous crystal growth.

摘要: In this paper a new molecular dynamics simulation methodology to investigate steady-state heterogeneous crystal growth from supercooled liquid is presented. The method tested on pure component systems such as Lennard-Jonesium and water/ice, well multicomponent methane hydrate crystals. setup uses periodicity in all three directions two interfaces; at one interface, crystallization occurs, while the other, melting enforced by locally heating only near that interface. Steady-state conditions are achieved when melted same rate occurs. A self-adaptive scheme automatically modifies of match growth, crucial for establishing conditions, described. contrast with recently developed Razul et al. [Mol. Phys. 103, 1929 (2005)], where rates (melting) were constant temperatures determined, present approach fixes supercooling temperat...