Liquid structure of 1-propanol by molecular dynamics simulations and X-ray scattering

摘要

Molecular dynamics (MD) simulations and X-ray scattering experiments have been carried out on liquid 1-propanol. The radial distribution functions obtained from these two methods were in good agreement with each other. On the basis of the hydrogen-bond number and the angular correlation functions of the four sequentially hydrogen-bonded O atoms derived from the MD calculation, it was found that the hydrogen-bonded O atoms preferentially form a planar zigzag chain structure, but that the plane undulates like a wave.