Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

Abstract

Polyethylene glycol (PEG) is a versatile chemical with numerous applications in various fields, including biomedical research, pharmaceutical development, and industrial manufacturing. Molecular dynamics (MD) is a powerful tool for investigating the thermophysical properties of PEG molecules. In this study, we employ the General AMBER force field (GAFF) to perform MD simulations on various PEG oligomers, focusing on the calculation of density, self-diffusion coefficients, shear viscosity, and thermal conductivity. The results demonstrate excellent agreement with experimental data, where GAFF outperforms other force fields in reproducing thermophysical properties. For a PEG tetramer, the GAFF force field reproduces experimental data within 5% for the density, 5% for the diffusion coefficient, and 10% for the viscosity. In comparison, the OPLS force field displays significant deviations exceeding 80% for the diffusion coefficient and 400% for the viscosity. A detailed analysis of partial charge distributions and dihedral angles reveals that they significantly impact the structural behavior of PEG oligomers. The findings highlight the GAFF force field as one of the most accurate and reliable options for simulating systems with PEGs.