On the Behavior of the Ethylene Glycol Components of Polydisperse Polyethylene Glycol PEG200.

ABSTRACT: Molecular dynamics (MD) simulations are reported for [polyethylene glycol (PEG)200], a polydisperse mixture of ethylene glycol oligomers with an average molar weight of 200 g·mol^-1. As a first step, available force fields for describing ethylene glycol oligomers were tested on how accurately they reproduced experimental properties. They were found to all fall short on either reproducing density, a static property, or the self-diffusion coefficient, a dynamic property. Discrepancies with the experimental data increased with the increasing size of the tested ethylene glycol oligomer. From the available force fields, the optimized potential for liquid simulation (OPLS) force field was used to further investigate which adjustments to the force field would improve the agreement of si

SUBMITTER: Hoffmann MM 

PROVIDER: S-EPMC9923754 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature