2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study

J Phys Chem A. 2022 Dec 1;126(47):8826-8833. doi: 10.1021/acs.jpca.2c05708. Epub 2022 Nov 17.

Abstract

Structural properties of 2-butanol aqueous solutions at different concentrations have been studied using small- and wide-angle X-ray scattering and molecular dynamics simulations. The experimental structure factors have been accurately reproduced by the simulations, allowing one to explain their variation with concentration and to achieve a detailed description of the structural and dynamic properties of the studied systems. The analysis of experimental and computational data has shown that 2-butanol, the simplest aliphatic chiral alcohol, tends to form aggregates at a concentration above 1 M, affecting also both the structural and dynamic properties of the solvent.

MeSH terms

  • Butanols*
  • Molecular Dynamics Simulation*
  • Solvents
  • X-Rays

Substances

  • 2-butanol
  • Butanols
  • Solvents