Comparing simulated specific heat of liquid polymers and oligomers to experiments

The field of atomistic simulations polymers is in a mature stage, yet accurate predictions their specific heat are very rare. main difficulty stems from the quantum-mechanical nature intramolecular vibrations. They call for either full, tedious treatments, or, proper corrections classical simulations. Here, authors adopt an existing method, which defines harmonic reference, to estimate difference between and systems use this as correction factor. Thereby, they predominantly correct stiff, high-frequency modes, while leaving specific-heat contributions slow (anharmonic) modes intact. results compare well experimental data.