Development of a ReaxFF reactive force field for ternary phosphate-based bioactive glasses

被引:1
|
作者
Fallah, Zohreh [1 ]
Christi, Jamieson K. [1 ]
机构
[1] Loughborough Univ, Dept Mat, Loughborough LE11 3TU, England
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 160卷 / 18期
基金
英国工程与自然科学研究理事会;
关键词
MOLECULAR-DYNAMICS SIMULATIONS; CRYSTAL-STRUCTURE; CALCIUM; BIOCOMPATIBILITY; MICROSPHERES; DEGRADATION; DISSOLUTION; SCAFFOLDS; GLYCINE; FIBERS;
D O I
10.1063/5.0204589
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Phosphate-based glasses (PBGs) in the CaO-Na2O-P2O5 system have diverse applications as biomaterials due to their unique dissolution properties. A reactive force field (ReaxFF) has been developed to simulate these materials at the atomic level. The ReaxFF parameters of PBGs, including the interaction between phosphorus and calcium atoms, have been developed using a published code based on genetic algorithms. The training data, including the atomic charges, atomic forces, bond and angle parameters, and different differential energies, are chosen and measured from static quantum-mechanical calculations and ab initio molecular dynamics of PBGs. We did different short- and medium-range structural analyses on the bulk simulated PBGs with different compositions to validate the developed potential. Radial and angular distribution functions and coordination numbers of network formers and modifiers, as well as the network connectivity of the glass, are in agreement with experimental and previous simulations using both shell-model classical force fields and ab initio simulated data; for example, the coordination number of phosphorus is 4.0. This successful development of ReaxFF parameters being able to describe the bulk PBGs enables us to work on the dissolution behavior of the glasses, including the interaction of water molecules with PBGs, in future works.
引用
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页数:10
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