Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for...

Area of Science:

• Biomaterials Science
• Polymer Chemistry
• Computational Chemistry

Background:

• Poly(ε-caprolactone) (PCL) is a biocompatible and degradable polymer widely used in biomedical engineering.
• Cross-linked PCL networks show significant promise for tissue engineering applications.
• Accurate simulation of PCL properties is crucial for designing novel biomaterials.

Purpose of the Study:

• To investigate the properties of telechelic PCL diacrylates using molecular dynamics simulations.
• To evaluate the efficacy of Optimized Potentials for Liquid Simulations (OPLS) and Polymer Consistent Force Field (PCFF) for PCL simulations.
• To compare simulation results with experimental data and theoretical assumptions.

Main Methods:

• All-atom molecular dynamics simulations were performed.
• Optimized Potentials for Liquid Simulations (OPLS) and Polymer Consistent Force Field (PCFF) were employed.
• Properties such as melt density, volume, transition temperatures, and mechanical characteristics were estimated.

Main Results:

• Both OPLS and PCFF force fields demonstrated utility in predicting PCL polymer properties.
• Simulations provided accurate estimations of melt density, volume, transition temperatures, and mechanical characteristics.
• The findings were consistent with known experimental data and theoretical assumptions.

Conclusions:

• OPLS and PCFF are suitable force fields for simulating PCL-based polymers.
• This study validates the use of these force fields for predicting material properties.
• The research opens possibilities for developing PCL cross-linked models and studying polymer-biomolecule interactions.