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A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates

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Computer simulation of diffusion in silica liquid under temperature and pressure.

P K Hung¹, N T T Ha, N V Hong

¹Department of Computational Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi, Viet Nam. pkhung@fpt.vn

The European Physical Journal. E, Soft Matter

|June 25, 2013

Summary

We investigated silica liquid diffusion using a novel approach. We found that the rate of SiO(x) → SiO(x±1) changes with temperature and pressure, impacting diffusion dynamics.

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Area of Science:

Materials Science
Physical Chemistry
Computational Physics

Background:

Understanding diffusion mechanisms in silica liquid is crucial for materials science.
Previous studies have not fully elucidated the role of local structural changes on diffusion.

Purpose of the Study:

To investigate the diffusion mechanism in silica liquid by analyzing the rate of SiO(x) → SiO(x±1) and mean square displacement.
To explore the influence of temperature and pressure on diffusion dynamics.

Main Methods:

Employed molecular dynamics simulations on a 1998-particle model.
Simulations were conducted across a wide range of temperatures (3000-4500 K) and pressures (0-25.75 GPa).

Main Results:

The rate of SiO(x) → SiO(x±1) increases with temperature and pressure.
SiO(x) → SiO(x±1) distribution is heterogeneous, concentrating in specific regions under low temperature and ambient pressure.
Stable units shift from SiO4 (low pressure) to SiO6 (high pressure), altering diffusion mechanisms.

Conclusions:

Spatial localization of SiO(x) → SiO(x±1) drives diffusion heterogeneity and anomalous dynamics in silica liquid.
This localization explains the drop in diffusivity and slow dynamics near the glass transition temperature.