나노스케일 계의 상태기준에 관한 연구

Abstract

Recently, as MEMS and NEMS devices have been widely used in the various engineering applications, the characteristics of nanoscale systems are investigated in the limelight. However, as opposed to a macroscale system, the identification of the state of nanoscale systems is extremely hard because they can include only the order of 103~105 molecules, which requires highly expensive and accurate experimental apparatus for an investigation. This limitations make the study on nanoscale system use computer simulations. Therefore, it is strongly required to identify the state of nanoscale system simulated in computer simulation. In this molecular dynamics(MD) study, we suggest that the potential energy of individual molecule can be used as criterion for defining the state of clusters or nanoscale systems. In addition, we compared the phase state from the potential energy with one from the radial distribution function(RDF) for verification. The comparison showed that the intermolecular potential energy can be used as a criteria distinguishing the phase state of nanoscale systems.