Skip to content
Research Article Open access CC BY 4.0

The Structural Phase Transition, Degree of Polymerization and Dynamics Characteristics of Liquid Magnesium Silicate: A Molecular Dynamics Simulation

Pham Huu Kien, Phan Dinh Quang, Vu Van Anh, Tran Thi Quynh Như, Giap Thi Thuy Trang

Asian Journal of Applied Chemistry Research · pp. 40–52 · Published 22 May 2024

10.9734/ajacr/2024/v15i3290

Abstract

In this paper, the structural phase transitions, degree of polymerization, and dynamics characteristics in liquid magnesium silicate (Mg2SiO4) under pressure have been studied using molecular dynamics (MD) simulation. The results indicate that the structure of Mg2SiO4 liquid includes MgOy (y = 3, 4,…8) basic units distributed in the Si-O structure network that powerfully depend on pressure. In the range 28-32 GPa, the Si-O structure network causes structural transformation from SiO4 to SiO6 via SiO5 units. Mg-O and Si-O subnets tend to form clusters with structural heterogeneity. The degree of polymerization is considered via characteristics of OT2 (T is Si or Mg), triclusters, tetraclusters bonds, and the cluster of MgOy-MgOy, SiOx-SiOx and MgOy-SiOx links. We indicated that the degree of polymerisation significantly increases with the increasing pressure. The dynamic in Mg2SiO4 liquid has been investigated through the self-diffusion, low and fast atoms. The evidence about the fast diffusion of Mg atoms in a low-pressure range is also indicated in here.

Mg2SiO4 liquid structural phase transition dynamics characteristics dynamics heterogeneity polymerization

References (16)

  1. 1 Glass Formation at the Limit of Insufficient Network Formers [DOI]
  2. 2 First-principles simulations of liquid silica: Structural and dynamical behavior at high pressure [DOI]
  3. 3 Profiles of Drug Substances, Excipients, and Related Methodology [DOI]
  4. 4 Viscosity of peridotite liquid up to 13 GPa: Implications for magma ocean viscosities [DOI]
  5. 5 Thermodynamics, structure, dynamics, and freezing of Mg2SiO4 liquid at high pressure [DOI]
  6. 6 Effect of structural transitions on properties of high-pressure silicate melts: 27Al NMR, glass densities, and melt viscosities [DOI]
  7. 7 The viscosity of CaMgSi2O6 liquid at pressures up to 13 GPa [DOI]
  8. 8 Evidence of different structures in magnesium silicate liquids: coordination changes in forsterite- to enstatite-composition glasses [DOI]
  9. 9 Coordination changes in magnesium silicate glasses [DOI]
  10. 10 First-principles calculations of the structural, dynamical, and electronic properties of liquid MgO [DOI]
  11. 11 Mg2SiO4 liquid under high pressure from molecular dynamics [DOI]
  12. 12 Self-diffusion of oxygen and silicon in MgSiO3 perovskite [DOI]
  13. 13 Viscosity of mafic magmas at high pressures [DOI]
  14. 14 Calculation of oxygen self-diffusion coefficients in Mg2SiO4 polymorphs and MgSiO3 perovskite based on the compensation law [DOI]
  15. 15 Lipid adsorption capacities of magnesium silicate and activated carbon prepared from the same rice hull [DOI]
  16. 16 Constraining 17O and 27Al NMR spectra of high-pressure crystals and glasses: New data for jadeite, pyrope, grossular, and mullite [DOI]

Cited by 0

No indexed citations yet.

Related research

Article metrics

Real usage data collected on this platform.

16

Page views

0

PDF downloads

2

Outbound clicks

0

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.