A tiny charge-scaling in the OPLS-AA + L-OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols.

We carry out molecular dynamics simulations for pure liquid primary alcohols ranging from methanol to 1-decanol under ambient conditions. Based on the OPLS-AA force field with the L-OPLS correction, we demonstrate that a few % increases in the partial charges deliver the realistic dynamics (self-diffusion coefficient and shear viscosity) and structure (density and X-ray scattering intensity) as well as enthalpy of vaporization and isothermal compressibility. The validity against thermal expansion coefficient, isobaric heat capacity, and static dielectric constant are also discussed.