Molecular Dynamics Simulations of Binary Phosphate Glass Using the ReaxFF Potential

Area of Science:

• Materials Science
• Computational Chemistry
• Biomaterials Engineering

Background:

• Phosphate-based bioglasses (PBGs) are crucial for biomedical applications due to their dissolution properties.
• Understanding the atomic-level structure and bonding is essential for optimizing PBG performance.

Purpose of the Study:

• To simulate binary sodium and calcium phosphate glasses using a novel ReaxFF force field.
• To investigate the structural and bonding characteristics of PBGs relevant to their dissolution behavior.

Main Methods:

• Classical molecular dynamics simulations using LAMMPS software.
• Application of a newly developed ReaxFF force field for accurate atomic interactions.
• Analysis of partial radial distribution functions and angular distribution functions.

Main Results:

• P-O bonding analysis revealed two distinct peaks, consistent with experimental data.
• A P-O coordination number of 4.0 was determined.
• Calculated network connectivities and Q distributions align with experimental observations, indicating broader distributions than anticipated.

Conclusions:

• The study provides the first molecular dynamics simulation of binary sodium and calcium phosphate glasses.
• Simulation results validate the ReaxFF force field for PBG research.
• The findings enhance the understanding of PBG structure-property relationships for biomedical applications.