Programme

P.26 -- Poster, NCTP-43

Date: Tuesday, 31 July 2018

Time: 08:30 - 10:00

Structure and diffusion mechanism in sodium-silicate melt: a new approach

N.H.M.Vuong(1), N. T. T. Ha(2) and L.V.Vinh(2)

(1) Hanoi University of Science, VNU, No 334, Nguyen Trai, Hanoi Viet Nam (2) Hanoi University of Science and Technology, No. 1, Dai Co Viet, Hanoi Viet Nam.

In this work, the structural properties and dynamics in sodium-silicate melt (Na2O.4SiO4) are investigated by molecular dynamics simulation. Structural characteristics are clarified through the pair radial distribution function (PRDF), distribution of SiOx coordination units as well as Qn (Qn is SiOx units with n BO), etc. The transport properties are investigated via simplex. Dynamical investigation reveals that Si and O diffuse by bond break-reformation mechanism, while the motion of Na consists of two parallel processes. Specially, we propose a new link-cluster function Flk(r, t) to clarify dynamics heterogeneity (DH) phenomena. The result shows that during a simulation time the Si-O network has a two-domain structure consisting of immobile and mobile domains. These type domains are significantly different in local microstructure, mobility of atoms and chemical composition.

Presenter: Nguyen Thi Thanh Ha