Article info.

ABSTRACT

Received 18 Jan 2018
Revised 11 Aug 2018

Accepted 30 Nov 2018

Procedure for molecular dynamics simulation in cooling 3D simple monatomic supercooled liquid from liquid to glassy state is presented. Models contain 2,744 particles interacted via Lennard-Jones-Gauss potential. Evolution of structure and various thermodynamic properties upon cooling from liquid to glassy state is analyzed in detail via radial distribution function, temperature dependence of potential energy, mass density, time - temperature dependence of mean - squared displacement, coordination number distribution, bond-angle distribution, fraction of solid-like atoms, and 3D visualization of atomic configurations. Via intensive molecular dynamics simulation of glass formation in 3D simple supercooled liquids, it was found that fraction of solid-like atoms (i.e. with the slowest mobility) increases monotonously with a sudden increase in the vicinity of glass transition reaching almost 100% at low temperature to form a solid glassy state.

Keywords

Collective dynamics, dynamical heterogeneity, dynamics of supercooled liquids, glass formation

Cited as: Tan, D.M., Hieu, P.T., Toan, N.H. and Ha, H.N., 2018. Glass formation and thermodynamics of 3D simple system. Can Tho University Journal of Science. 54(8): 143-148.